Chemical Transformation Simulator: To Predict PFAS Metabolites and Environmental Transformation Products
Date/Time: Thursday, October 7, 2021 at 3:00 to 4:00 PM ET
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’s 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. Reaction Libraries have recently been developed to predict transformations of Per- and Polyfluoroalkyl Substances (PFAS), based on PFAS transformation products and kinetics reported in peer-reviewed literature. The enhanced predictive capabilities of CTS can help states identify and anticipate potential PFAS metabolites and environmental transformation products to which humans and ecosystems may be exposed.
This training webinar will provide an overview of CTS, including a demonstration of the CTS workflows for predicting transformation pathways and physicochemical properties of organic chemicals. The presentation will also highlight how CTS predictions can help identify transformation products detected during nontargeted analysis of environmental samples, particularly for novel PFAS chemicals.