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Prediction of direct phototransformation products for aquatic organic contaminants: A reaction library approach
Citation:
Yuan, C., C. Stevens, AND E. Weber. Prediction of direct phototransformation products for aquatic organic contaminants: A reaction library approach. 29th International Conference on Photochemistry (ICP 2019), Boulder, CO, July 21 - 26, 2019.
Impact/Purpose:
Poster presented at the 29th International Conference on Photochemistry (ICP 2019).
Description:
Cheminformatics-based applications to predict transformation pathways of environmental contaminants are of interest to quickly prioritize contaminants and identify toxic products. We present the development of the first publicly available direct phototransformation pathway predictive tool using a rule-based reaction library. Systematically compiled journal publications and regulatory reports about diverse contaminants (such as pesticides, pharmaceuticals, and energetic compounds) were used to encode 144 reaction schemes into the reaction library through ChemAxon’s Reactor application. The execution of this reaction library was internally evaluated against the more than 500 compounds in the compiled journal publications with an overall sensitivity and selectivity of about 0.5 and up to 0.4, respectively. The tool will be available through the execution of the Chemical Transformation Simulator, a web-based tool developed by the Environmental Protection Agency. Challenges remain such as capturing the dramatic reactivity differences among compounds of similar structure and prioritizing predicted products to reduce the likelihood of combinatorial explosion.
