Results Gateway

The “gateway” reports all the predictive software available in the four platforms relative to REACH endpoints.

 

However, please consider that we cannot guarantee that they are correct and usable for the REACH legislation. Additionally, if industry wants to use the result from a certain model, it has to verify if this is legally legitimate. For certain very specific endpoints we have reported models that may have been developed using more general data. These models may not perfectly adhere to the endpoint.

REACH ENDPOINTS

7. PHYSICOCHEMICAL PROPERTIES

7.2.  Melting/freezing point
End Point Model Type Dataset size Training set size Test set size Platform Remarks
Melting Point Melting Point (deg C) (EPI) continuous DanishQSARDatabase
Melting/freezing point Consensus 275133 271536 OCHEM
Melting/freezing point Transformer CNN continuous 2673 OCHEM
Melting/freezing point ASNN continuous 93 15 OCHEM

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Melting Point Melting Point (deg C) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
, Consensus continuous 275133 271536 OCHEM
Melting/freezing point Transformer CNN continuous 2673 OCHEM
Melting/freezing point ASNN continuous 93 15 OCHEM
7.3.  Boiling point
End Point Model Type Dataset size Training set size Test set size Platform Remarks
Boiling Point (deg C) (EPI) continuous DanishQSARDatabase
Boiling point PLS Continuous 1198 OCHEM

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Boiling Point (deg C) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Boiling point PLS Continuous 1198 OCHEM
7.5.  Vapour pressure
End Point Model Type Dataset size Training set size Test set size Platform Remarks
Vapour Pressure Vapour Pressure (atm) (EPI) continuous DanishQSARDatabase
Vapour Pressure Vapour Pressure (mm Hg) (EPI) continuous DanishQSARDatabase
Vapour Pressure Vapour Pressure (Pa) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Vapour Pressure Vapour Pressure (atm) (EPI) continuous DanishQSARDatabase
Vapour Pressure Vapour Pressure (mm Hg) (EPI) continuous DanishQSARDatabase
Vapour Pressure Vapour Pressure (Pa) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

7.7.  Water solubility
End Point Model Type Dataset size Training set size Test set size Platform Remarks
P-CHEM, 4.8 water solubility, OECD 105 Water solubility model (IRFMN regression 5018 4014 1004 VEGA
P-CHEM, 4.8 water solubility, OECD 105 Water solubility from Kow (mg/L) (EPI) continuous DanishQSARDatabase
P-CHEM, 4.8 water solubility, OECD 105 Water solubility from Fragments (mg/L) (EPI) continuous DanishQSARDatabase
Water solubility ASNN Continuous 1311 OCHEM
Water solubility Linear Continuous 1311 OCHEM
End Point Model Type Dataset size Training set size Test set size Platform Remarks
P-CHEM, 4.8 water solubility, OECD 105 Water solubility model (IRFMN regression 5018 4014 1004 VEGA
End Point Model Type Dataset size Training set size Test set size Platform Remarks
P-CHEM, 4.8 water solubility, OECD 105 Water solubility from Kow (mg/L) (EPI) continuous DanishQSARDatabase
P-CHEM, 4.8 water solubility, OECD 105 Water solubility from Fragments (mg/L) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Water solubility ASNN Continuous 1311 OCHEM
Water solubility Linear Continuous 1311 OCHEM
7.8.  Partition coefficient n-octanol/water
End Point Model Type Dataset size Training set size Test set size Platform Remarks
P-CHEM, 4.7 Octanol-water partition coefficient (Kow) LogP model (Meylan-Kowwin) regression 9961 9961 0 VEGA
P-CHEM, 4.7 Octanol-water partition coefficient (Kow) LogP model (MLogP) regression 9961 9961 0 VEGA
P-CHEM, 4.7 Octanol-water partition coefficient (Kow); OECD 107, 117, 123 LogP model (ALogP) regression 9961 9961 0 VEGA
LogD (at multiple pH'es) LogD (EPI) continuous DanishQSARDatabase
Minimum LogD in the pH interval 4-9 Minimum LogD in the pH interval 4-9 (EPI) continuous DanishQSARDatabase
Partition coefficient n-octanol/water Log Kow (EPI) continuous DanishQSARDatabase
Partition coefficient n-octanol/water ASNN Continuous 12897 OCHEM
Partition coefficient n-octanol/water Consensus Continuous 233 229 OCHEM
End Point Model Type Dataset size Training set size Test set size Platform Remarks
P-CHEM, 4.7 Octanol-water partition coefficient (Kow) LogP model (Meylan-Kowwin) regression 9961 9961 0 VEGA
P-CHEM, 4.7 Octanol-water partition coefficient (Kow) LogP model (MLogP) regression 9961 9961 0 VEGA
P-CHEM, 4.7 Octanol-water partition coefficient (Kow); OECD 107, 117, 123 LogP model (ALogP) regression 9961 9961 0 VEGA
End Point Model Type Dataset size Training set size Test set size Platform Remarks
LogD (at multiple pH'es) LogD (EPI) continuous DanishQSARDatabase
Minimum LogD in the pH interval 4-9 Minimum LogD in the pH interval 4-9 (EPI) continuous DanishQSARDatabase
Partition coefficient n-octanol/water Log Kow (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
Partition coefficient n-octanol/water ASNN Continuous 12897 OCHEM
Partition coefficient n-octanol/water Consensus Continuous 233 229 OCHEM
7.16.  Dissociation constant
End Point Model Type Dataset size Training set size Test set size Platform Remarks
pKa Acid pKa Acid (ACD Labs) continuous DanishQSARDatabase
pKa Base pKa Base (ACD Labs) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Platform Remarks
pKa Acid pKa Acid (ACD Labs) continuous DanishQSARDatabase
pKa Base pKa Base (ACD Labs) continuous DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8. TOXICOLOGICAL INFORMATION

8.1.2.  Skin irritation, in vitro (in vivo if in vitro not applicable)
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Severe skin irritation in rabbit Severe skin irritation in rabbit (CASE Ultra) classification 836 5 times 2-fold external crossvalidation DanishQSARDatabase
Severe skin irritation in rabbit Severe skin irritation in rabbit (Leadscope) classification 836 5 times 2-fold external crossvalidation DanishQSARDatabase
Severe skin irritation in rabbit Severe skin irritation in rabbit (SciQSAR) classification 836 5 times 2-fold external crossvalidation DanishQSARDatabase
8.3.2.  Skin sensitisation, in vivo
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (CAESAR) classification 209 167 42 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (IRFMN-JRC) classification 332 264 68 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (NCSTOX) classification 332 264 68 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (TOXTREE) classification 0 0 0 VEGA
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (CASE Ultra) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (Leadscope) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (SciQSAR) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (CASE Ultra) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (Leadscope) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (SciQSAR) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Protein binding alerts in parent only Protein binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from skin metabolism simulator only Protein binding by OASIS, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from auto-oxidation simulator only Protein binding by OASIS, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in parent only Protein binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from skin metabolism simulator only Protein binding by OECD, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from auto-oxidation simulator only Protein binding by OECD, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in parent only Protein binding potency Cys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in metabolites from skin metabolism simulator only Protein binding potency Cys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in metabolites from auto-oxidation simulator only Protein binding potency Cys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in parent only Protein binding potency Lys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in metabolites from skin metabolism simulator only Protein binding potency Lys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in metabolites from auto-oxidation simulator only Protein binding potency Lys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in parent only Keratinocyte gene expression, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency GSH, alerts in parent only Protein binding potency GSH, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (CAESAR) classification 209 167 42 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (IRFMN-JRC) classification 332 264 68 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (NCSTOX) classification 332 264 68 VEGA
Skin sensitisation on mouse (local lymph node assay model) OECD 429 Skin Sensitization model (TOXTREE) classification 0 0 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (CASE Ultra) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (Leadscope) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Allergic contact dermatitis in guinea pig and human Allergic contact dermatitis in guinea pig and human (SciQSAR) classification 1032 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (CASE Ultra) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (Leadscope) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Respiratory sensitisation in humans Respiratory sensitisation in humans (SciQSAR) classification 80 5 times 2-fold external crossvalidation DanishQSARDatabase
Protein binding alerts in parent only Protein binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from skin metabolism simulator only Protein binding by OASIS, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from auto-oxidation simulator only Protein binding by OASIS, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in parent only Protein binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from skin metabolism simulator only Protein binding by OECD, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding alerts in metabolites from auto-oxidation simulator only Protein binding by OECD, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in parent only Protein binding potency Cys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in metabolites from skin metabolism simulator only Protein binding potency Cys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Cys alerts in metabolites from auto-oxidation simulator only Protein binding potency Cys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in parent only Protein binding potency Lys (DRPA 13%), alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in metabolites from skin metabolism simulator only Protein binding potency Lys (DRPA 13%), alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency Lys alerts in metabolites from auto-oxidation simulator only Protein binding potency Lys (DRPA 13%), alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in parent only Keratinocyte gene expression, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only Keratinocyte gene expression, alerts in metabolites from skin metabolism simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only Keratinocyte gene expression, alerts in metabolites from auto-oxidation simulator only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase
Protein binding potency GSH, alerts in parent only Protein binding potency GSH, alerts in parent only (OECD QSAR Toolbox v.4.1 Profiler) classifications DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.4.  Mutagenicity
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ashby structural alerts Ashby structural alerts (CASE Ultra) classification 782 42 5 times 2-fold external crossvalidation DanishQSARDatabase
Ashby structural alerts Ashby structural alerts (Leadscope) classification 782 68 5 times 2-fold external crossvalidation DanishQSARDatabase
Ashby structural alerts Ashby structural alerts (SciQSAR) classification 782 68 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (CASE Ultra) classification 415 0 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (Leadscope) classification 415 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (SciQSAR) classification 415 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (CASE Ultra) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (Leadscope) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (SciQSAR) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
DNA binding alerts in parent only DNA binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
DNA binding alerts in parent only DNA binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
Mutagenicity ASNN Classification 4361 OCHEM

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ashby structural alerts Ashby structural alerts (CASE Ultra) classification 782 42 5 times 2-fold external crossvalidation DanishQSARDatabase
Ashby structural alerts Ashby structural alerts (Leadscope) classification 782 68 5 times 2-fold external crossvalidation DanishQSARDatabase
Ashby structural alerts Ashby structural alerts (SciQSAR) classification 782 68 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (CASE Ultra) classification 415 0 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (Leadscope) classification 415 5 times 2-fold external crossvalidation DanishQSARDatabase
Unscheduled DNA synthesis (UDS) in rat hepatocytes in vitro Unscheduled DNA synthesis (UDS) in rat hepatocytes (in vitro) (SciQSAR) classification 415 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (CASE Ultra) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (Leadscope) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
Syrian hamster embryo (SHE) cell transformation in vitro Syrian hamster embryo (SHE) cell transformation (in vitro) (SciQSAR) classification 363 5 times 2-fold external crossvalidation DanishQSARDatabase
DNA binding alerts in parent only DNA binding by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
DNA binding alerts in parent only DNA binding by OECD, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Mutagenicity ASNN Classification 4361 OCHEM
8.4.1.  In vitro gene mutation study in bacteria
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) CONSENSUS model classification 0 0 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (CAESAR) classification 4204 3367 837 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (KNN-Read-Across) classification 5770 5770 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (ISS) classification 670 670 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (SarPy-IRFMN) (version 1.0.8) classification 4204 3367 837 VEGA
Ames test (OECD 471) .. .. .. .. .. OCHEM
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (CASE Ultra) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (Leadscope) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (SciQSAR) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (CASE Ultra) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (Leadscope) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (SciQSAR) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (Leadscope) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (Leadscope) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (CASE Ultra) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (Leadscope) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (SciQSAR) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) DNA alerts for AMES by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) In vitro mutagenicity (Ames test) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) CONSENSUS model classification 0 0 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (CAESAR) classification 4204 3367 837 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (KNN-Read-Across) classification 5770 5770 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (ISS) classification 670 670 0 VEGA
TOX 7.6.1. Genetic toxicity in vitro. Ames test (OECD 471) Mutagenicity (Ames test) model (SarPy-IRFMN) (version 1.0.8) classification 4204 3367 837 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (CASE Ultra) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (Leadscope) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Bacterial reverse mutation test (Ames test in S. typhimurium in vitro) (SciQSAR) classification 4102 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (CASE Ultra) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (Leadscope) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Direct acting Ames mutagens (without S9) – ONLY use for Ames POS_IN (SciQSAR) classification 388 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (Leadscope) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Base pair Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) classification 204 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (CASE Ultra) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (Leadscope) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Frame shift Ames mutagens - ONLY use for Ames POS_IN (SciQSAR) classification 309 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (CASE Ultra) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (Leadscope) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) Potent Ames mutagens, reversions ≥ 10 times controls - ONLY use for Ames POS_IN (SciQSAR) classification 187 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) DNA alerts for AMES by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase
Ames test (OECD 471) In vitro mutagenicity (Ames test) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ames test (OECD 471) .. .. .. .. .. OCHEM
8.4.2.  In vitro cytogenicity study in mammalian cells or in vitro micronucleus study
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
in vitro micronucleus test (OECD TG 487) In vitro Micronucleus activity (IRFMN-VERMEER) classification 380 293 87 VEGA
in vitro chromosome aberration test (OECD TG 473) Chromosomal aberration model (CORAL) classification 477 442 35 VEGA
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (CASE Ultra) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (Leadscope) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (SciQSAR) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (CASE Ultra) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (Leadscope) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (SciQSAR) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) DNA alerts for CA and MNT by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Protein binding alerts for Chromosomal aberration by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
in vitro micronucleus test (OECD TG 487) In vitro Micronucleus activity (IRFMN-VERMEER) classification 380 293 87 VEGA
in vitro chromosome aberration test (OECD TG 473) Chromosomal aberration model (CORAL) classification 477 442 35 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (CASE Ultra) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (Leadscope) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHO cells (in vitro) (SciQSAR) classification 233 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (CASE Ultra) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (Leadscope) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Chromosome aberrations in CHL cells (in vitro) (SciQSAR) classification 600 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) DNA alerts for CA and MNT by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
in vitro chromosome aberration test (OECD TG 473) Protein binding alerts for Chromosomal aberration by OASIS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.4.3.  In vitro gene mutation study in mammalian cells, if a negative result in Annex VII, Section 8.4.1. and Annex VIII, Section 8.4.2
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (CASE Ultra) classification 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (Leadscope) classification 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (SciQSAR) continuous 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (CASE Ultra) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (Leadscope) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (SciQSAR) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (CASE Ultra) classification 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (Leadscope) classification 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in thymidine kinase locus in mouse lymphoma cells (in vitro) (SciQSAR) continuous 555 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (CASE Ultra) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (Leadscope) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase
in vitro gene mutation study in mammalian cells (OECD TG 476) Mutations in HGPRT locus in CHO cells (in vitro) (SciQSAR) continuous 239 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.4.4. Appropriate in vivo mutagenicity studies shall be considered in case of a positive result in any of the genotoxicity studies in Annex VII or VIII.
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Mammalian erythrocyte micronucleus test (OECD 474) In vivo Micronucleus activity (IRFMN) classification 1228 1209 19 VEGA
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (CASE Ultra) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (Leadscope) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (SciQSAR) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (CASE Ultra) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (Leadscope) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (SciQSAR) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (CASE Ultra) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (Leadscope) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (SciQSAR) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (CASE Ultra) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (Leadscope) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (SciQSAR) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (CASE Ultra) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (Leadscope) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (SciQSAR) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
In vivo mutagenicity (Micronucleus), alerts in parent only In vivo mutagenicity (Micronucleus) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Mammalian erythrocyte micronucleus test (OECD 474) In vivo Micronucleus activity (IRFMN) classification 1228 1209 19 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (CASE Ultra) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (Leadscope) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Sex-linked recessive lethal test in Drosophila m. in vivo Sex-linked recessive lethal (SLRL) test in Drosophila m. (in vivo) (SciQSAR) classification 367 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (CASE Ultra) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (Leadscope) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Mammalian erythrocyte micronucleus test (OECD 474) Micronucleus test in mouse erythrocytes (in vivo) (SciQSAR) classification 357 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (CASE Ultra) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (Leadscope) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Dominant lethal mutations in rodents in vivo Dominant lethal mutations in rodents (in vivo) (SciQSAR) classification 191 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (CASE Ultra) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (Leadscope) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Sister chromatid exchange in mouse bone marrow cells in vivo Sister chromatid exchange in mouse bone marrow cells (in vivo) (SciQSAR) classification 265 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (CASE Ultra) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (Leadscope) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
Comet assay in mouse in vivo Comet assay in mouse (in vivo) (SciQSAR) classification 286 5 times 2-fold external crossvalidation DanishQSARDatabase
In vivo mutagenicity (Micronucleus), alerts in parent only In vivo mutagenicity (Micronucleus) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.5.1.  Accute toxicity By oral route
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Rat oral Rat oral (ACDLabs) continuous 6464 See QMRF DanishQSARDatabase
Mouse oral Mouse oral (ACDLabs) continuous 14678 See QMRF DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Rat oral Rat oral (ACDLabs) continuous 6464 See QMRF DanishQSARDatabase
Mouse oral Mouse oral (ACDLabs) continuous 14678 See QMRF DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.5.3.  By dermal route
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Mouse subcutaneous Mouse subcutaneous (ACDLabs) continuous 6432 See QMRF DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Mouse subcutaneous Mouse subcutaneous (ACDLabs) continuous 6432 See QMRF DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.5 Other
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Rat intraperitoneal Rat intraperitoneal (ACDLabs) continuous 3751 See QMRF DanishQSARDatabase
Mouse intraperitoneal Mouse intraperitoneal (ACDLabs) continuous 27004 See QMRF DanishQSARDatabase
Mouse intravenous Mouse intravenous (ACDLabs) continuous 14972 See QMRF DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Rat intraperitoneal Rat intraperitoneal (ACDLabs) continuous 3751 See QMRF DanishQSARDatabase
Mouse intraperitoneal Mouse intraperitoneal (ACDLabs) continuous 27004 See QMRF DanishQSARDatabase
Mouse intravenous Mouse intravenous (ACDLabs) continuous 14972 See QMRF DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.6.2.  Sub-chronic toxicity study (90-day), one species, rodent, male and female, most appropriate route of administration, having regard to the likely route of human exposure.
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (CASE Ultra) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (Leadscope) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (SciQSAR) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (CASE Ultra) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (Leadscope) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase
Maximum recommended daily dose (MRDD) in humans Maximum recommended daily dose (MRDD) in humans ≤ 2.69 mg/kg-2bw/d (SciQSAR) classification 1222 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.7.  Reproductive toxicity
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Teratogenic potential in Humans Teratogenic potential in Humans (CASE Ultra) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase
Teratogenic potential in Humans Teratogenic potential in Humans (Leadscope) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase
Teratogenic potential in Humans Teratogenic potential in Humans (SciQSAR) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Teratogenic potential in Humans Teratogenic potential in Humans (CASE Ultra) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase
Teratogenic potential in Humans Teratogenic potential in Humans (Leadscope) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase
Teratogenic potential in Humans Teratogenic potential in Humans (SciQSAR) classification 323 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.7.1.  Screening for reproductive/developmental toxicity, one species (OECD 421 or 422), if there is no evidence from available information on structurally related substances, from (Q)SAR estimates or from in vitro methods that the substance may be a developmental toxicant
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Developmental and Reproductive toxicity Developmental/Reproductive Toxicity library (PG) classification 685 685 0 VEGA
TOX 7.8.2. Developmental toxicity Developmental Toxicity model (CAESAR) classification 292 234 58 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Developmental and Reproductive toxicity Developmental/Reproductive Toxicity library (PG) classification 685 685 0 VEGA
TOX 7.8.2. Developmental toxicity Developmental Toxicity model (CAESAR) classification 292 234 58 VEGA

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

8.8.1.  Assessment of the toxicokinetic behaviour of the substance to the extent that can be derived from the relevant available information
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (CASE Ultra) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (Leadscope) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (SciQSAR) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (CASE Ultra) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (Leadscope) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (SciQSAR) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (CASE Ultra) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (Leadscope) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2C9 (CYP2C9) substrates human clinical data Cytochrome P450 2C9 (CYP2C9) substrates (human clinical data) (SciQSAR) classification 736 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (CASE Ultra) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (Leadscope) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase
Cytochrome P450 2D6 (CYP2D6) substrates human clinical data Cytochrome P450 2D6 (CYP2D6) substrates (human clinical data) (SciQSAR) classification 746 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

8.9. Carcinogenicity study
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
FDA RCA cancer male rat in vivo FDA RCA cancer male rat (in vivo) (CASE Ultra) classification 1324 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male rat in vivo FDA RCA cancer male rat (in vivo) (Leadscope) classification 1324 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female rat in vivo FDA RCA cancer female rat (in vivo) (CASE Ultra) classification 1321 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female rat in vivo FDA RCA cancer female rat (in vivo) (Leadscope) classification 1321 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rat in vivo FDA RCA cancer rat (in vivo) (CASE Ultra) classification 1379 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rat in vivo FDA RCA cancer rat (in vivo) (Leadscope) classification 1379 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male mouse in vivo FDA RCA cancer male mouse (in vivo) (CASE Ultra) classification 1197 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male mouse in vivo FDA RCA cancer male mouse (in vivo) (Leadscope) classification 1197 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female mouse in vivo FDA RCA cancer female mouse (in vivo) (CASE Ultra) classification 1208 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female mouse in vivo FDA RCA cancer female mouse (in vivo) (Leadscope) classification 1208 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer mouse in vivo FDA RCA cancer mouse (in vivo) (CASE Ultra) classification 1221 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer mouse in vivo FDA RCA cancer mouse (in vivo) (Leadscope) classification 1221 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rodent in vivo FDA RCA cancer rodent (in vivo) (CASE Ultra) classification 1530 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rodent in vivo FDA RCA cancer rodent (in vivo) (Leadscope) classification 1530 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (CASE Ultra) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (Leadscope) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (SciQSAR) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Carcinogenicity alerts, alerts in parent only Carcinogenicity (genotox and nongenotox) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
Oncologic Primary Classification, alerts in parent only Oncologic Primary Classification, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male or female rats Carcinogenicity model (CAESAR) classification 806 645 161 VEGA
TOX 7.7. Carcinogenicity (in vivo). Species: human Carcinogenicity model (ISS) classification 797 797 0 VEGA
TOX 7.7. Carcinogenicity (in vivo). Species: rodents Carcinogenicity model (IRFMN-ISSCAN-CGX) classification 985 985 0 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male and/or female rat Carcinogenicity model (IRFMN-Antares) classification 806 645 161 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity oral classification model (IRFMN) classification 742 593 149 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity oral Slope Factor model (IRFMN) continuous 315 226 89 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity inhalation classification model (IRFMN) classification 749 598 151 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity inhalation Slope Factor model (IRFMN) continuous 263 236 27 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male rat Carcinogenicity in male rat (CORAL) continuous 202 154 48 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: female rat Carcinogenicity in female Rat (CORAL) continuous 158 118 40 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male or female rats Carcinogenicity model (CAESAR) classification 806 645 161 VEGA
TOX 7.7. Carcinogenicity (in vivo). Species: human Carcinogenicity model (ISS) classification 797 797 0 VEGA
TOX 7.7. Carcinogenicity (in vivo). Species: rodents Carcinogenicity model (IRFMN-ISSCAN-CGX) classification 985 985 0 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male and/or female rat Carcinogenicity model (IRFMN-Antares) classification 806 645 161 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity oral classification model (IRFMN) classification 742 593 149 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity oral Slope Factor model (IRFMN) continuous 315 226 89 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity inhalation classification model (IRFMN) classification 749 598 151 VEGA
TOX 7.7. Carcinogenicity (in vivo). Different species (Human, rat, mouse) Carcinogenicity inhalation Slope Factor model (IRFMN) continuous 263 236 27 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: male rat Carcinogenicity in male rat (CORAL) continuous 202 154 48 VEGA
TOX 7.7. Carcinogenicity (in vivo). TD50. Species: female rat Carcinogenicity in female Rat (CORAL) continuous 158 118 40 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
FDA RCA cancer male rat in vivo FDA RCA cancer male rat (in vivo) (CASE Ultra) classification 1324 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male rat in vivo FDA RCA cancer male rat (in vivo) (Leadscope) classification 1324 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female rat in vivo FDA RCA cancer female rat (in vivo) (CASE Ultra) classification 1321 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female rat in vivo FDA RCA cancer female rat (in vivo) (Leadscope) classification 1321 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rat in vivo FDA RCA cancer rat (in vivo) (CASE Ultra) classification 1379 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rat in vivo FDA RCA cancer rat (in vivo) (Leadscope) classification 1379 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male mouse in vivo FDA RCA cancer male mouse (in vivo) (CASE Ultra) classification 1197 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer male mouse in vivo FDA RCA cancer male mouse (in vivo) (Leadscope) classification 1197 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female mouse in vivo FDA RCA cancer female mouse (in vivo) (CASE Ultra) classification 1208 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer female mouse in vivo FDA RCA cancer female mouse (in vivo) (Leadscope) classification 1208 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer mouse in vivo FDA RCA cancer mouse (in vivo) (CASE Ultra) classification 1221 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer mouse in vivo FDA RCA cancer mouse (in vivo) (Leadscope) classification 1221 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rodent in vivo FDA RCA cancer rodent (in vivo) (CASE Ultra) classification 1530 5 times 2-fold external crossvalidation DanishQSARDatabase
FDA RCA cancer rodent in vivo FDA RCA cancer rodent (in vivo) (Leadscope) classification 1530 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (CASE Ultra) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (Leadscope) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Liver specific cancer in rat or mouse in vivo Liver specific cancer in rat or mouse (in vivo) (SciQSAR) classification 320 5 times 2-fold external crossvalidation DanishQSARDatabase
Carcinogenicity alerts, alerts in parent only Carcinogenicity (genotox and nongenotox) alerts by ISS, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase
Oncologic Primary Classification, alerts in parent only Oncologic Primary Classification, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

9.   ECOTOXICOLOGICAL INFORMATION

9.1.1.  Short-term toxicity testing on invertebrates (preferred species Daphnia)
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Daphnia magna 48h EC50 Daphnia magna 48h EC50 (mg/L) (Leadscope) continuous 626 5 times 2-fold external crossvalidation DanishQSARDatabase
Daphnia magna 48h EC50 Daphnia magna 48h EC50 (mg/L) (SciQSAR) continuous 626 5 times 2-fold external crossvalidation DanishQSARDatabase
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrate, OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) Daphnia Magna Acute (EC50) Toxicity model (IRFMN) continuous 445 312 133 VEGA
ECOTOX 6.1.3 Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test Daphnia Magna LC50 48h (EPA) continuous 337 269 68 VEGA
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) Daphnia Magna LC50 48h (DEMETRA) continuous 263 220 43 VEGA
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates. invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase) continuous 133 99 34 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrate, OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) Daphnia Magna Acute (EC50) Toxicity model (IRFMN) continuous 445 312 133 VEGA
ECOTOX 6.1.3 Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test Daphnia Magna LC50 48h (EPA) continuous 337 269 68 VEGA
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test (2004 & 1984) Daphnia Magna LC50 48h (DEMETRA) continuous 263 220 43 VEGA
ECOTOX 6.1.3. Short-term toxicity to aquatic invertebrates. invertebrates (Daphnia immobilization). OECD TG 202 Daphnia sp., Acute Immobilisation Test Daphnia Magna Acute (EC50) Toxicity model (IRFMN-Combase) continuous 133 99 34 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Daphnia magna 48h EC50 Daphnia magna 48h EC50 (mg/L) (Leadscope) continuous 626 5 times 2-fold external crossvalidation DanishQSARDatabase
Daphnia magna 48h EC50 Daphnia magna 48h EC50 (mg/L) (SciQSAR) continuous 626 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

9.1.2.  Growth inhibition study aquatic plants (algae preferred)
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Pseudokirchneriella s. 72h EC50 Pseudokirchneriella s. 72h EC50 (mg/L) (Leadscope) continuous 531 5 times 2-fold external crossvalidation DanishQSARDatabase
Pseudokirchneriella s. 72h EC50 Pseudokirchneriella s. 72h EC50 (mg/L) (SciQSAR) continuous 531 5 times 2-fold external crossvalidation DanishQSARDatabase
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria C.f. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Acute (EC50) Toxicity model (IRFMN) continuous 315 252 63 VEGA
OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Classification Toxicity model (ProtoQSAR-Combase) classification 361 253 108 VEGA
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase) continuous 361 252 109 VEGA
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD, Test No. 201: Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Chronic (NOEC) Toxicity model (IRFMN) continuous 410 328 82 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria C.f. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Acute (EC50) Toxicity model (IRFMN) continuous 315 252 63 VEGA
OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Classification Toxicity model (ProtoQSAR-Combase) classification 361 253 108 VEGA
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD TG 201 Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Acute (EC50) Toxicity model (ProtoQSAR-Combase) continuous 361 252 109 VEGA
ECOTOX 6.1.5. Long-term toxicity to aquatic algae and cyanobacteria. OECD, Test No. 201: Freshwater Alga and Cyanobacteria, Growth Inhibition Test Algae Chronic (NOEC) Toxicity model (IRFMN) continuous 410 328 82 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Pseudokirchneriella s. 72h EC50 Pseudokirchneriella s. 72h EC50 (mg/L) (Leadscope) continuous 531 5 times 2-fold external crossvalidation DanishQSARDatabase
Pseudokirchneriella s. 72h EC50 Pseudokirchneriella s. 72h EC50 (mg/L) (SciQSAR) continuous 531 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

9.1.3.  Short-term toxicity testing on fish: the registrant may consider long-term toxicity testing instead of short-term.
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
EC50 (Daphnid) for Most Toxic Class EC50 (Daphnid) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase
EC50 (Algae) for Most Toxic Class EC50 (Algae) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) Fathead minnow 96h LC50 (mg/L) (Leadscope) continuous 565 5 times 2-fold external crossvalidation DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) Fathead minnow 96h LC50 (mg/L) (SciQSAR) continuous 565 5 times 2-fold external crossvalidation DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) LC50 (Fish) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase
ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) Fish Acute (LC50) Toxicity model (IRFMN) continuous 331 264 67 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish Fish Acute (LC50) Toxicity model (NIC) continuous 946 564 382 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity model (KNN-Read-Across) continuous 972 972 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity classification (SarPy-IRFMN) classification 567 567 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity model (IRFMN-Combase) continuous 88 66 22 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) Fathead Minnow LC50 96h (EPA) continuous 816 652 164 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fathead Minnow LC50 model (KNN-IRFMN) continuous 602 602 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Guppy LC50 model (KNN-IRFMN) continuous 207 207 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) Fish Acute (LC50) Toxicity model (IRFMN) continuous 331 264 67 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish Fish Acute (LC50) Toxicity model (NIC) continuous 946 564 382 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity model (KNN-Read-Across) continuous 972 972 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity classification (SarPy-IRFMN) classification 567 567 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fish Acute (LC50) Toxicity model (IRFMN-Combase) continuous 88 66 22 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish, OECD TG 203 “Fish, Acute Toxicity Test” (1981, 1984 & 1992) Fathead Minnow LC50 96h (EPA) continuous 816 652 164 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Fathead Minnow LC50 model (KNN-IRFMN) continuous 602 602 0 VEGA
ECOTOX 6.1.1. Short-term toxicity to fish. OECD TG 203 “Fish, Acute Toxicity Test” Guppy LC50 model (KNN-IRFMN) continuous 207 207 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
EC50 (Daphnid) for Most Toxic Class EC50 (Daphnid) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase
EC50 (Algae) for Most Toxic Class EC50 (Algae) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) Fathead minnow 96h LC50 (mg/L) (Leadscope) continuous 565 5 times 2-fold external crossvalidation DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) Fathead minnow 96h LC50 (mg/L) (SciQSAR) continuous 565 5 times 2-fold external crossvalidation DanishQSARDatabase
Fathead minnow 96h LC50 (mg/L) (Leadscope) LC50 (Fish) for Most Toxic Class (mg/L) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

9.1.4.  Activated sludge respiration inhibition testing
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) Sludge Classification Toxicity model (ProtoQSAR-Combase) classification 94 60 34 VEGA
Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) Sludge (EC50) Toxicity model (ProtoQSAR-Combase) continuous 35 35 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) Sludge Classification Toxicity model (ProtoQSAR-Combase) classification 94 60 34 VEGA
Ecotoxicological properties: Activated Sludge, Respiration Inhibition Test (OECD 209) Sludge (EC50) Toxicity model (ProtoQSAR-Combase) continuous 35 35 0 VEGA

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

9.1.5.  Long-term toxicity testing on invertebrates (preferred species Daphnia)
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
OECD Test No. 211: Daphnia magna Reproduction Test (2012, 1998) Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN) continuous 307 215 92 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
OECD Test No. 211: Daphnia magna Reproduction Test (2012, 1998) Daphnia Magna Chronic (NOEC) Toxicity model (IRFMN) continuous 307 215 92 VEGA

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

9.1.6.  Long-term toxicity testing on fish
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
ECOTOX 6.1.2. Long-term toxicity to fish - OECD, Test No. 210: Fish, Early-life Stage Toxicity Test Fish Chronic (NOEC) Toxicity model (IRFMN) continuous 94 75 19 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
ECOTOX 6.1.2. Long-term toxicity to fish - OECD, Test No. 210: Fish, Early-life Stage Toxicity Test Fish Chronic (NOEC) Toxicity model (IRFMN) continuous 94 75 19 VEGA

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

9.2.1.1.  Ready biodegradability
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (CASE Ultra) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (Leadscope) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (SciQSAR) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase
Ready biodegradability Consensus Classification 1884 63 OCHEM
Persistence: Biodegradation. Ready/not ready biodegradability OECD 301C Modified MITI (I) Test Ready Biodegradability model (IRFMN) v 1.0.10 classification 728 582 146 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Persistence: Biodegradation. Ready/not ready biodegradability OECD 301C Modified MITI (I) Test Ready Biodegradability model (IRFMN) v 1.0.10 classification 728 582 146 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (CASE Ultra) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (Leadscope) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase
Not ready biodegradability Not ready biodegradability (POS=Not Ready) (SciQSAR) classification 735 5 times 2-fold external crossvalidation DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Ready biodegradability Consensus Classification 1884 63 OCHEM
9.2.2.1.  Hydrolysis as a function of pH.
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Hydrolysis, Test Guideline No. 111 Hydrolysis (IRFMN-CORAL) v. 1.0.1 regression 70 58 12 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Hydrolysis, Test Guideline No. 111 Hydrolysis (IRFMN-CORAL) v. 1.0.1 regression 70 58 12 VEGA

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

9.3.1.  Adsorption/desorption screening
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Koc from MCI Koc from MCI (L/kg) (EPI) continuous DanishQSARDatabase
Koc from Kow Koc from Kow (L/kg) (EPI) continuous DanishQSARDatabase
Log Koc from MCI Log Koc from MCI continuous DanishQSARDatabase
Log Koc from Kow Log Koc from Kow continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Koc from MCI Koc from MCI (L/kg) (EPI) continuous DanishQSARDatabase
Koc from Kow Koc from Kow (L/kg) (EPI) continuous DanishQSARDatabase
Log Koc from MCI Log Koc from MCI continuous DanishQSARDatabase
Log Koc from Kow Log Koc from Kow continuous DanishQSARDatabase

NOT AVAILABLE

NOT AVAILABLE

9.3.2.  Bioaccumulation in aquatic species, preferably fish
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
BCF BCF (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
Log BCF Log BCF (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
Whole Body Primary Biotransformation Fish Half-Life Whole Body Primary Biotransformation Fish Half-Life (days) (EPI) continuous DanishQSARDatabase
BCF Arnot-Gobas (upper trophic) Including Biotransformation BCF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BCF Arnot-Gobas (upper trophic) Zero Biotransformation BCF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BAF Arnot-Gobas (upper trophic) Including Biotransformation BAF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BAF Arnot-Gobas (upper trophic) Zero Biotransformation BAF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
Bioaccumulation in aquatic species, preferably fish Linear Continuous 179 59 OCHEM
2.Environmental fate parameters 4. Bioconcentration 2.4.a.BCF fish BCF model (CAESAR) continuous 473 378 95 VEGA
2.Environmental fate parameters 2.4.a.Bioconcentration . BCF fish BCF model (Meylan) continuous 662 516 146 VEGA
Bioconcentration: OECD 305 BCF model (Arnot-Gobas) continuous 692 692 0 VEGA
ENV FATE 5.3.1. Bioaccumulation: aquatic BCF model (KNN-Read-Across) continuous 860 860 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
2.Environmental fate parameters 4. Bioconcentration 2.4.a.BCF fish BCF model (CAESAR) continuous 473 378 95 VEGA
2.Environmental fate parameters 2.4.a.Bioconcentration . BCF fish BCF model (Meylan) continuous 662 516 146 VEGA
Bioconcentration: OECD 305 BCF model (Arnot-Gobas) continuous 692 692 0 VEGA
ENV FATE 5.3.1. Bioaccumulation: aquatic BCF model (KNN-Read-Across) continuous 860 860 0 VEGA
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
BCF BCF (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
Log BCF Log BCF (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
Whole Body Primary Biotransformation Fish Half-Life Whole Body Primary Biotransformation Fish Half-Life (days) (EPI) continuous DanishQSARDatabase
BCF Arnot-Gobas (upper trophic) Including Biotransformation BCF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BCF Arnot-Gobas (upper trophic) Zero Biotransformation BCF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BAF Arnot-Gobas (upper trophic) Including Biotransformation BAF Arnot-Gobas (upper trophic) Including Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase
BAF Arnot-Gobas (upper trophic) Zero Biotransformation BAF Arnot-Gobas (upper trophic) Zero Biotransformation (L/kg wet-wt) (EPI) continuous DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Bioaccumulation in aquatic species, preferably fish Linear Continuous 179 59 OCHEM
9.3.4.  Further information on the environmental fate and behaviour of the substance and/or degradation products
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
T. pyriformis ASNN Continuous 644 449 OCHEM

NOT AVAILABLE

NOT AVAILABLE

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
T. pyriformis ASNN Continuous 644 449 OCHEM

OUT-OF REACH ENDPOINTS

ENDOCRINE ACTIVITY MODELS
End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (CASE Ultra) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (Leadscope) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (SciQSAR) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (CASE Ultra) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (Leadscope) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (SciQSAR) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (CASE Ultra) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (Leadscope) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (SciQSAR) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor activation in vitro Estrogen Receptor activation (in vitro, CERAPP data) (Leadscope) classification   1420   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (CASE Ultra) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (Leadscope) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (SciQSAR) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor binding (in vitro, CoMPARA data) (Leadscope) classification   1662   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor activation (in vitro, CoMPARA data) (Leadscope) classification   1659   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor inhibition (in vitro, CoMPARA data) (Leadscope) classification   1525   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroperoxidase (TPO) inhibition rat in vitro Thyroperoxidase (TPO) inhibition QSAR1 (rat in vitro) (Leadscope) classification   877   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroperoxidase (TPO) inhibition rat in vitro Thyroperoxidase (TPO) inhibition QSAR2 (rat in vitro) (Leadscope) classification   1519   5 times 2-fold external crossvalidation DanishQSARDatabase
Sodium / iodide symporter (NIS) in vitro Sodium / iodide symporter (NIS), higher sensitivity (Leadscope) classification   1002   5 times 2-fold external crossvalidation DanishQSARDatabase  
Sodium / iodide symporter (NIS) in vitro Sodium / iodide symporter (NIS), higher specificity (Leadscope) classification   1002   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (CASE Ultra) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (Leadscope) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (SciQSAR) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (CASE Ultra) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (Leadscope) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (SciQSAR) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (CASE Ultra) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (Leadscope) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (SciQSAR) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X Receptor (PXR) Binding (Human in vitro) NEW (Leadscope) classification   1504   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X Receptor (PXR) Activation Human in vitro Pregnane X Receptor (PXR) Activation (Human in vitro) (Leadscope) classification   2176   5 times 2-fold external crossvalidation DanishQSARDatabase  
Pregnane X Receptor (PXR) Activation Human in vitro Pregnane X Receptor (PXR) Activation (Rat in vitro) (Leadscope) classification   2330   5 times 2-fold external crossvalidation DanishQSARDatabase
CYP3A4 Induction Human in vitro CYP3A4 Induction (Human in vitro) (Leadscope) classification   2271   5 times 2-fold external crossvalidation DanishQSARDatabase
Arylhydrocarbon (AhR) Activation Arylhydrocarbon (AhR) Activation – Rational final model (Leadscope) classification   4625   5 times 2-fold external crossvalidation DanishQSARDatabase
Arylhydrocarbon (AhR) Activation Arylhydrocarbon (AhR) Activation – Random final model (Leadscope) classification   4625   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) activation in vitro Constitutive Androstane Receptor (CAR) activation at max. 20 µM (Leadscope) classification   924   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) activation in vitro Constitutive Androstane Receptor (CAR) activation at max. 50 µM (Leadscope) classification   1903   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) inhibition in vitro Constitutive Androstane Receptor (CAR) inhibition at max. 20 µM (Leadscope) classification   1408   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) inhibition in vitro Constitutive Androstane Receptor (CAR) inhibition at max. 50 µM (Leadscope) classification   1870   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor Binding, alerts in parent only Estrogen Receptor Binding, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in parent only rtER Expert System - USEPA, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase

NOT AVAILABLE

End Point Model Type Dataset size Training set size Test set size Cross-validation procedure Platform Remarks
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (CASE Ultra) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (Leadscope) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) ALL (SciQSAR) classification   802   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (CASE Ultra) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (Leadscope) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α binding human in vitro Estrogen Receptor α binding (human in vitro) Balanced (SciQSAR) classification   595   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (CASE Ultra) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (Leadscope) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor α activation human in vitro Estrogen Receptor α activation (human in vitro) (SciQSAR) classification   481   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor activation in vitro Estrogen Receptor activation (in vitro, CERAPP data) (Leadscope) classification   1420   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (CASE Ultra) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (Leadscope) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor inhibition human in vitro Androgen Receptor inhibition (human in vitro) (SciQSAR) classification   874   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor binding (in vitro, CoMPARA data) (Leadscope) classification   1662   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor activation (in vitro, CoMPARA data) (Leadscope) classification   1659   5 times 2-fold external crossvalidation DanishQSARDatabase
Androgen Receptor binding in vitro Androgen Receptor inhibition (in vitro, CoMPARA data) (Leadscope) classification   1525   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroperoxidase (TPO) inhibition rat in vitro Thyroperoxidase (TPO) inhibition QSAR1 (rat in vitro) (Leadscope) classification   877   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroperoxidase (TPO) inhibition rat in vitro Thyroperoxidase (TPO) inhibition QSAR2 (rat in vitro) (Leadscope) classification   1519   5 times 2-fold external crossvalidation DanishQSARDatabase
Sodium / iodide symporter (NIS) in vitro Sodium / iodide symporter (NIS), higher sensitivity (Leadscope) classification   1002   5 times 2-fold external crossvalidation DanishQSARDatabase  
Sodium / iodide symporter (NIS) in vitro Sodium / iodide symporter (NIS), higher specificity (Leadscope) classification   1002   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (CASE Ultra) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (Leadscope) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor α binding human in vitro Thyroid receptor α binding – log(IC50 in µM) (human in vitro) (SciQSAR) continuous   118   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (CASE Ultra) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase  
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (Leadscope) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase
Thyroid receptor β binding human in vitro Thyroid receptor β binding – log(IC50 in µM) (human in vitro) (SciQSAR) continuous   130   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (CASE Ultra) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (Leadscope) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X receptor binding (human in vitro) (SciQSAR) classification   631   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X receptor binding human in vitro Pregnane X Receptor (PXR) Binding (Human in vitro) NEW (Leadscope) classification   1504   5 times 2-fold external crossvalidation DanishQSARDatabase
Pregnane X Receptor (PXR) Activation Human in vitro Pregnane X Receptor (PXR) Activation (Human in vitro) (Leadscope) classification   2176   5 times 2-fold external crossvalidation DanishQSARDatabase  
Pregnane X Receptor (PXR) Activation Human in vitro Pregnane X Receptor (PXR) Activation (Rat in vitro) (Leadscope) classification   2330   5 times 2-fold external crossvalidation DanishQSARDatabase
CYP3A4 Induction Human in vitro CYP3A4 Induction (Human in vitro) (Leadscope) classification   2271   5 times 2-fold external crossvalidation DanishQSARDatabase
Arylhydrocarbon (AhR) Activation Arylhydrocarbon (AhR) Activation – Rational final model (Leadscope) classification   4625   5 times 2-fold external crossvalidation DanishQSARDatabase
Arylhydrocarbon (AhR) Activation Arylhydrocarbon (AhR) Activation – Random final model (Leadscope) classification   4625   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) activation in vitro Constitutive Androstane Receptor (CAR) activation at max. 20 µM (Leadscope) classification   924   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) activation in vitro Constitutive Androstane Receptor (CAR) activation at max. 50 µM (Leadscope) classification   1903   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) inhibition in vitro Constitutive Androstane Receptor (CAR) inhibition at max. 20 µM (Leadscope) classification   1408   5 times 2-fold external crossvalidation DanishQSARDatabase
Constitutive Androstane Receptor (CAR) inhibition in vitro Constitutive Androstane Receptor (CAR) inhibition at max. 50 µM (Leadscope) classification   1870   5 times 2-fold external crossvalidation DanishQSARDatabase
Estrogen Receptor Binding, alerts in parent only Estrogen Receptor Binding, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only Estrogen Receptor Binding, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only Estrogen Receptor Binding, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in parent only rtER Expert System - USEPA, alerts in parent only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only rtER Expert System - USEPA, alerts in metabolites from in vivo Rat metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase
rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only rtER Expert System - USEPA, alerts in metabolites from Rat liver S9 metabolism simulator only (OECD QSAR Toolbox v.4.2 Profiler) classification         DanishQSARDatabase

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