Keywords
Chemical properties; Cheminformatics; Transformation products; Functional groups
Location
Session F5: Advances in Environmental Software Systems
Start Date
18-6-2014 9:00 AM
End Date
18-6-2014 10:20 AM
Abstract
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, predict transformation products within an environmental setting, 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; selects reaction conditions and media; provides environmental descriptors from site-specific data; and chooses a specific transformation process from a reaction library to produce transformation pathways and products, with their physicochemical properties, for IEM consumption.
Included in
Civil Engineering Commons, Data Storage Systems Commons, Environmental Engineering Commons, Hydraulic Engineering Commons, Other Civil and Environmental Engineering Commons
A Chemical Properties Simulator to Support IEM
Session F5: Advances in Environmental Software Systems
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, predict transformation products within an environmental setting, 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; selects reaction conditions and media; provides environmental descriptors from site-specific data; and chooses a specific transformation process from a reaction library to produce transformation pathways and products, with their physicochemical properties, for IEM consumption.
