Citation:

Yuan, C., C. Stevens, AND E. Weber. A reaction library for predicting direct phototransformation products of aquatic organic contaminants. 2019 ACS Spring National Meeting, Orlando, FL, March 31 - April 04, 2019.

Impact/Purpose:

This presentation is for a symposium at the ACS Meeting in Orlando in Spring 2019 titled “Applications of Cheminformatics to Environmental Science” within the Division of Chemical Information program area.

Description:

Cheminformatics-based applications have been actively developed to predict transformation pathways of environmental contaminants, especially biotransformation pathways. Direct photolysis, through which sunlight-absorbing compounds undergo transformation, is an important degradation pathway in aquatic systems, but lacks publicly available predictive tools. We systematically reviewed more than 600 journal publications and 150 regulatory reports and encoded the identified reaction sites and about 140 pathways into a reaction library using a cheminformatics-based software platform. The execution of this reaction library has been internally evaluated to predict plausible primary phototransformation products for diverse contaminants such as pesticides, pharmaceuticals, and energetic compounds. The reaction pathways are tentatively prioritized based on product-formation rates wherever information is available. This reaction library will be the first publicly available one of its kind through execution of the Chemical Transformation Simulator. Special caution needs to be taken while using the library since photochemical reactivity can change dramatically with slight modification of the compound structure.

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