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Prediction of Toxicity using WebTEST (Web-services Toxicity Estimation Software Tool)
Citation:
Martin, T., A. Williams, AND V. Tkachenko. Prediction of Toxicity using WebTEST (Web-services Toxicity Estimation Software Tool). ACS National Meeting & Expo, Orlando, Florida, March 31 - April 04, 2019.
Impact/Purpose:
WebTEST is a web-services based application hosted within NCCT’s CompTox Chemicals Dashboard. WebTEST can estimate toxicity values and physical properties through the web browser or directly through the web via web-services. A new batch mode of WebTEST will allow users to compare alternatives using the Alternatives Assessment Dashboard (AA Dashboard). The AA Dashboard compares alternatives in terms of a variety of categories such as acute mammalian toxicity, carcinogenicity, Mutagenicity, and Endocrine disruption. Toxicity values generated by WebTEST (e.g. acute aquatic toxicity) can aid in the prioritization of chemicals under TSCA.
Description:
A Java-based web service was 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 is now available to allow prediction of toxicity from GET and POST commands. A web interface was 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). A batch mode has been developed to enable prediction of multiple chemicals. Previously calculated results for over 700 thousand chemicals were stored in a database to improve response time. WebTEST also now accesses the Chemical Transformation Simulator (CTS) web-service to predict environmental transformation products which will yield more comprehensive comparisons of chemical alternatives.