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 now accesses the Chemical Transformation Simulator (CTS) web-service to predict environmental transformation products which will yield more comprehensive comparisons of chemical alternatives.

Prediction of toxicity using WebTEST (Web-services Toxicity Estimation Software Tool)

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.