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PREDICTING CHEMICAL REACTIVITY BY COMPUTER
Citation:
Karickhoff, S., V. McDaniel, C. Melton, A. Vellino, D. Nute, AND L. Carreira. PREDICTING CHEMICAL REACTIVITY BY COMPUTER. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-91/293 (NTIS PB92124312), 1991.
Description:
Mathematical models for predicting the fate of pollutants in the environment require reactivity parameter values--that it, the physical and chemical constants that govern reactivity. lthough empirical structure-activity relationships have been developed that allow estimation of some constants, such relationships generally hold only within limited families of chemicals. omputer programs are under development that predict chemical reactivity strictly from molecular structure for a broad range of chemical structures. rototype computer system called SPARC (SPARC Performs Automated Reasoning in Chemistry) uses computational algorithms based on fundamental chemical structure theory to estimate a variety of reactivity parameters (e.g., equilibrium/rate constants, UV-visible absorption spectra, etc.). his capability crosses chemical family boundaries to cover a broad range of organic compounds. PARC does not do "first principles" computation, but seeks to analyze chemical structure relative to a specific reactivity query in much the same manner in which an expert chemist would do so. olecular structures are broken into functional units with known intrinsic reactivity. his intrinsic behavior is modified for a specific molecule in question with mechanistic perturbation models. o date, computational procedures have been developed for UV-visible light absorption spectra, ionization pKa, hydrolysis rate constants, and numerous physical properties.
