Research in Action
Environmental Fate Simulator: Forecasting how chemicals move in the environment
Although our understanding of processes that control how organic chemicals move in natural systems has progressed significantly over the past 10 to 15 years, much of this science has not been incorporated into tools and mathematical models currently used to assess risks from chemical exposures. This has been at least partially due to a lack of a systematic method for incorporating this science as it becomes available through in-house research, publications in scientific literature, and data submitted under the chemical registration procedures of the Toxic Substance Control Act (TSCA) and Federal Insecticide, Fungicide and Rodenticide Act (FIFRA).
EPA's Environmental Fate Simulator, or "EFS," is being designed to be a tool that will systematically capture and use this science to assist the agency's pesticide and pollution programs in conducting high-volume, high-speed assessments for registration of new chemicals and re-registration of existing chemicals.
The EFS is a computational tool that screens organic chemicals for possible routes of human and ecological exposure —especially when the chemical and reactivity data is sparse for those chemicals. The EFS compiles all available data on chemicals and chemical processes, integrating this information with state-of-the-art computer tools that store information about chemical structure and reactions.
The modeling technology provides seamless access to databases and environmental fate and transport models that can estimate concentrations of chemicals and their transformation products in soil and aquatic ecosystems.
Results and Impact
This project is moving from the design to the development phase. Scientists are linking the "cheminformatics" applications to the EPI (Estimation Programs Interface) Suite and SPARC (SPARC Performs Automated Reasoning in Chemistry) calculators, which will allow for the seamless population of a searchable database of physicochemical properties required for estimating concentrations of chemicals in the environment.
The major impact of this work will be to reduce the uncertainty in exposure assessments by incorporating the most robust process science available for predicting chemical transport and transformation.
Technical Team - Eric Weber (team contact), Caroline Stevens, Gene Whelan, Justin Babendreier, Kurt Wolfe, Rajbir Parmar, Mike Galvin, Said Hilal