Cheminformatics and Computational Chemistry: A Powerful Combination for the Encoding of Process Science
Citation:
Stevens, C., M. Card, J. Patel, AND E. Weber. Cheminformatics and Computational Chemistry: A Powerful Combination for the Encoding of Process Science. 252nd American Chemical Society National Meeting, Philadelphia, PA, August 21 - 25, 2016.
Impact/Purpose:
Presented at the 252nd American Chemical Society National Meeting:Aquatic Chemistry: Symposium in Honor of Professor Alan T. Stone
Description:
The registration of new chemicals under the Toxicological Substances Control Act (TSCA) and new pesticides under the Federal Insecticide, Fungicide, and Rodenticide Act (FIFRA) requires knowledge of the process science underlying the transformation of organic chemicals in natural ecosystems. The purpose of this presentation is to demonstrate how cheminformatics using chemical terms language in combination with the output of physicochemical property calculators can be employed to encode this knowledge and make it available to the appropriate decision makers. The encoded process science is realized through the execution of reaction libraries in simulators such as EPA’s Chemical Transformation Simulator (CTS). In support of the CTS, reaction libraries have or are currently being developed for a number of transformation processes including hydrolysis, abiotic reduction, photolysis and disinfection by-product formation. Examples of how the process science available in the peer-reviewed literature is being encoded will be presented.
