Tools

Non-testing methods (NTMs) indicate grouping approaches, structure–activity relationship, and expert systems. LIFE CONCERT REACH project will integrate NTMs in a big network for REACH.

 

The network will be composed for the in silico models by VEGA and the Danish (Q)SAR database, and for the read across workflow and data from the registered substances by AMBIT supported by authorities and industry.

The first two platforms, together with the OECD QSAR Toolbox, have been used by ECHA to assess all preregistered substances to identify candidates for Annex III of REACH. VEGA has been used by German UBA to prioritize substance within the software PROMETHEUS. AMBIT provides read-across workflow and a searchable database of nonconfidential REACH dossiers, thanks to an agreement with ECHA. The network will integrate these platforms.

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Using the VEGA platform you can access a series of QSAR (quantitative structure-activity relationship) models for regulatory purposes. Tens of QSAR models can be used to predict tox, ecotox, environ, and phys-chem properties of chemical compound, using information obtained from chemical structure.


ToxRead

ToxRead performs read-across of chemicals. It shows the similar chemicals, structural alerts and relevant features in common among chemicals.

VEGA and ToxRead (both within VEGAHUB) have been used by EFSA to show examples on how to integrate results of NTM in a weight of evidence strategy.



The Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs from free and commercial platforms and related to physicochemical properties, ecotoxicity, environmental fate, ADME and toxicity.

(Q)SAR predictions for more than 600,000 chemical substances can be searched, sorting can be made on chemical similarity, and profiles of individual substances can be downloaded.



The AMBIT system consists of a database including more than 450.000 chemical structures and REACH dataset of 14.570 substances.

Users can search and access a wide range of existing information and prediction about a chemical.


Several in silico prediction models (e.g. Toxtree) are integrated in AMBIT. Molecular descriptors and structure alerts can be generated with this tool. The import and export function is enhanced in AMBIT, which allows communication with a variety of additional prediction models such as knowledge-based expert systems for toxicity and metabolism.