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, to generate alternative assessment (AA) hazard profiles to compare chemical alternatives, and to suggest sustainable synthesis routes. Currently WebTEST can generate toxicity predictions directly from a simple URL. For example, to estimate water solubility one can enter https://comptox.epa.gov/dashboard/web-test/WS?smiles=CCO into a web browser. Web interfaces are being created to allow users to make predictions for single chemicals (e.g. by drawing chemicals in a Ketcher chemical structure editor or by searching for a chemical in the Chemistry Dashboard) and for batches of chemicals (e.g. by loading a structure data file). Previously calculated chemicals will be stored in a database to minimize the display of results. 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). Finally, WebTEST will provide suggested “green” synthesis routes for chemicals identified as alternatives to a chemical of concern. Synthesis routes can be generated by analyzing the key functional groups present in a molecule and then querying a reaction ontology library.

WebTEST (Web-services toxicity estimation software tool)

255th National Meeting (2018)

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