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Chemical Transformation Simulator
Citation:
Stevens, C. Chemical Transformation Simulator. Interagency Steering Committee on Multimedia Environmental Models (ISCMEM), Davis, CA, October 27 - 29, 2015.
Impact/Purpose:
Presentation at the 2015 Annual Public Meeting of the Interagency Steering Committee on Multimedia Environmental Models (ISCMEM), October 27-29, 2015, Davis, CA
Description:
The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental systems and metabolism in biological systems. In environmental systems, the CTS will predict the identity of transformation products as a function of the scenario (e.g., anaerobic vs. aerobic conditions) and specific environmental conditions (e.g., pH and temperature) of interest to the user. The CTS will also have the capability of predicting the identity of transformation products due to mammalian metabolism and aerobic microbial biodegradation. The CTS provides estimated physicochemical property values for the parent chemical and its transformation products from a number of available physicochemical property calculators that utilize different computational approaches (i.e., Quantitative Structure-Activity Relationships (QSARs), fragment-based methods and mechanistic models). The user will have the option of using the consensus value from these calculators, or selecting the value from a preferred calculator. Furthermore, the CTS will provide measured physicochemical property data from existing databases, allowing the user to evaluate the accuracy of the property calculators for their particular set of chemicals of interest. Examples will be presented to illustrate how CTS can be used to support model parameterization and conceptual model development for more complex exposure assessment models.