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VERIFICATION AND VALIDATION OF THE SPARC MODEL
Citation:
Hilal, S H. VERIFICATION AND VALIDATION OF THE SPARC MODEL. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/R-03/033 (NTIS PB2004-101168), 2003.
Impact/Purpose:
Elucidate and model the underlying processes (physical, chemical, enzymatic, biological, and geochemical) that describe the species-specific transformation and transport of organic contaminants and nutrients in environmental and biological systems. Develop and integrate chemical behavior parameterization models (e.g., SPARC), chemical-process models, and ecosystem-characterization models into reactive-transport models.
Description:
Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values--that is, the physical and chemical constants that govern reactivity. Although empirical structure-activity relationships that allow estimation of some constants have been available for many years, such relationships generally hold only within very limited families of chemicals. On the other hand, we are developing computer programs that predict chemical reactivity strictly from molecular structure for virtually all organic compounds. Our computer system called SPARC (SPARC Performs Automated Reasoning in Chemistry) uses computational algorithms based on fundamental chemical structure theory to estimate a large array of physical/chemical parameters. This report focuses on the verification and validation of the SPARC Model.