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A Chemical Properties Simulator to Support Integrated Environmental Modeling
Citation:
Whelan, G., E. Weber, C. Stevens, M. Pelton, K. Wolfe, R. Parmar, M. Galvin, S. Hilal, AND J. Babendreier. A Chemical Properties Simulator to Support Integrated Environmental Modeling. Presented at th International Congress on Environmental Modelling and Software (iEMSs), San Diego, CA, June 15 - 19, 2014.
Impact/Purpose:
Presented at 8th International Congress on Environmental Modelling and Software (iEMSs)June 15-19, 2014, San Diego, California, USA
Description:
Users of Integrated Environmental Modeling (IEM) systems are responsible for defining individual chemicals and their properties, a process that is time-consuming at best and overwhelming at worst, especially for new chemicals with new structures. A software tool is needed to allow users to define a chemical structure within an environmental setting, predict transformation products, and calculate relevant physicochemical properties. Independent software provides relevant chemical and environmental descriptors to parameterize IEM systems that support fate/transport of organics by integrating cheminformatic applications and software technologies. These 1) encode process science using SMART reaction strings, an extension of SMILES notation; 2) generate transformation products based on functional group analysis (nitroaromatics, azo aromatics, halogenated alkanes), environmental conditions (aerobic or anaerobic), and reaction processes (reduction, hydrolysis, photolysis, biodegradation); 3) generate molecular descriptors (partition coefficients, electron affinities) through calculators; 4) collect environmental descriptors (pH, Fe(II), dissolved organic carbon, soil organic carbon content) from a user or via web-based databases (National Water Quality Database); and 5) retrieve and analyze generated data (quantitative structure activity relationships) in structure-based databases. The results are a web-based tool where the user identifies the organic chemical by structure, common or IUPAC name, or CASID; select reaction conditions and media; provide environmental descriptors from site-specific data; and choose a specific transformation process from a reaction library to produce transformation pathways and products, with their physicochemical properties, for IEM.
