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A Chemical Properties Simulator to Support Integrated Environmental Modeling (proceeding)
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 (proceeding). In Proceedings, 7th International Congress on Environmental Modelling and Software (iEMSs), San Diego, CA, June 15 - 19, 2014. International Environmental Modelling and Software Society, Manno, Switzerland, 1229-1235, (2014).
Impact/Purpose:
International Environmental Modelling and Software Society (iEMSs) 7th Intl. Congress on Env. Modelling and Software, San Diego, CA, USA, Daniel P. Ames, Nigel W.T. Quinn and Andrea E. Rizzoli (Eds.) http://www.iemss.org/society/index.php/iemss-2014-proceedings
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.
