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The development and use of the Chemical Transformation Simulator (CTS) for new and existing chemicals
Citation:
Card, M. AND C. Stevens. The development and use of the Chemical Transformation Simulator (CTS) for new and existing chemicals. BOSC Chemical Safety for Sustainability and Health and Environmental Risk Assessment Subcommittee Meeting, Virtual, November 04 - 05, 2021.
Impact/Purpose:
By expanding chemical assessments to consider the formation of transformation products, CTS helps provide a more holistic evaluation of the potential impacts to humans and ecological species from the manufacture and use of an organic chemical product. CTS provides predicted environmental and biological transformation pathways and physicochemical properties of organic chemicals. Chemical exposure and risk assessors can use CTS to address data gaps associated with chemical registration and assessment.
Description:
The Chemical Transformation Simulator (CTS) is a publicly available web-based application that predicts how organic chemicals will transform in environmental and biological systems. Traditional exposure and risk assessments for human-made organic chemicals have only focused on chemicals in their manufactured form, but it is well known that many organic chemicals can be transformed in the environment. Organic chemicals can also be metabolized into new molecules when they are ingested by humans or ecological species. These transformation products may differ from the parent in toxicity and tendency to bioaccumulate or persist in the environment. CTS Reaction Libraries predict the products that form from various environmental transformation processes, and CTS links to external tools to predict products formed due to metabolism. CTS also provides measured and estimated physicochemical properties for both the parent chemical and the predicted products.