Citation:

Weber, E., C. Stevens, M. Koopmans, J. Olmstead, N. Pope, K. Wolfe, AND C. Yuan. User’s Guide for the Chemical Transformation Simulator (CTS), Version 1.0. U.S. EPA Office of Research and Development, Washington, DC, 2019.

Impact/Purpose:

The Chemical Transformation Simulator (CTS) User’s Guide is designed to provide the first-time user a complete understanding of how to utilize the CTS tool. The User’s Guide may be reviewed from start to finish or by moving directly to a topic of interest through selection of the appropriate topic in the Table of Contents.

Description:

The Chemical Transformation Simulator (CTS) provides the calculated physicochemical properties of a target chemical and its transformation products, which are predicted as a function of the reaction system of interest. This is accomplished through the integration of cheminformatics applications for the encoding of process science underlying transformation pathways and computational chemistry tools for the calculation of physicochemical properties.

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