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Prediction of toxicity and comparison of alternatives using WebTEST (Web-services Toxicity Estimation Software Tool)(Bled Slovenia)
Citation:
Martin, T., A. Williams, AND V. Tkachenko. Prediction of toxicity and comparison of alternatives using WebTEST (Web-services Toxicity Estimation Software Tool)(Bled Slovenia). To be Presented at 18th International Conference on QSAR, Bled, N/A, SLOVENIA, June 11 - 15, 2018.
Impact/Purpose:
WebTEST is a web-service that can estimate toxicity and physical property values directly through a web browser or from EPA web tools such as CTS (Chemical Transformation Simulator). In the near future, WebTEST will also be able to generate alternative assessment hazard profiles.
Description:
A Java-based web service is being developed within the US EPA’s Chemistry Dashboard to provide real time estimates of toxicity values and physical properties. WebTEST can generate toxicity predictions directly from a simple URL which includes the endpoint, QSAR method, and SMILES string. An API has been developed to allow prediction of toxicity from GET and POST commands. A new web interface has been created to allow users to make predictions for single chemicals (by drawing chemicals in a Ketcher chemical structure editor or by searching for chemicals in the US EPA’s Chemistry Dashboard). Previously calculated results for over 700 thousand chemicals are stored in a database to improve response time. The web service will also generate alternative assessment (AA) hazard profiles to compare chemical alternatives. Alternatives assessment frameworks evaluate chemical alternatives in terms of human health effects, ecotoxicity, and fate. Example categories include acute mammalian toxicity, acute aquatic toxicity, and bioaccumulation, respectively. Online data sources such as Japan’s National Institute of Technology (NITE) can be utilized to obtain GHS (Global Harmonization System) scores for comparing alternatives. Data gaps can be filled using the toxicity models within WebTEST (e.g. the oral rat LD50 model).