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Estimation of Toxicity via T.E.S.T. (v5.1) and WebTEST (QSAR 2021)
Citation:
Martin, T., A. Williams, AND V. Tkachenko. Estimation of Toxicity via T.E.S.T. (v5.1) and WebTEST (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15074211
Impact/Purpose:
Presentation to the QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences June 2021. This presentation describes updates to improve EPA's T.E.S.T. and WebTEST, which estimate toxicity values from molecular structure. Estimated toxicity values (such as acute aquatic toxicity values) are useful in applications such as chemical prioritization under TSCA.
Description:
T.E.S.T. was developed to estimate toxicity values (e.g. acute mammalian toxicity and Ames mutagenicity) and physical properties (e.g. melting point and water solubility). T.E.S.T. estimates toxicity using several QSAR (quantitative structure activity relationship) methodologies. In the most recent version of T.E.S.T., version 5.1, the interface has been completely redesigned, structure searching has been vastly improved, the calculation speed has been increased, and the ability to process complicated molecular structures has been improved. Recently EPA has released the Chemical Transformation Simulator (CTS), a web-based tool for predicting environmental and biological transformation pathways and physicochemical properties of organic chemicals. The CTS web-service is now utilized within T.E.S.T. to predict environmental transformation products and simultaneously estimate their toxicities. WebTEST (Web-services Toxicity Estimation Software Tool) was recently developed within the US EPA’s Chemicals Dashboard to allow users to estimate toxicity values directly within their web browser. Users can make predictions for single chemicals by drawing them or by searching in the Dashboard. Users can also access WebTEST predictions via web-services (such as using a simple URL).
URLs/Downloads:
DOI: Estimation of Toxicity via T.E.S.T. (v5.1) and WebTEST (QSAR 2021)
QSAR2021_MARTIN.PDF (PDF, NA pp, 1439.534 KB, about PDF)