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QSARS FOR PREDICTING BIOTIC AND ABIOTIC REDUCTIVE TRANSFORMATION RATE CONSTANTS OF HALOGENATED HYDROCARBONS IN ANOXIC SEDIMENT SYSTEMS
Citation:
Peijenburg, W., M. Hart, H. Hollander, D. Meent, H. Verboom, AND N. Wolfe. QSARS FOR PREDICTING BIOTIC AND ABIOTIC REDUCTIVE TRANSFORMATION RATE CONSTANTS OF HALOGENATED HYDROCARBONS IN ANOXIC SEDIMENT SYSTEMS. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-92/145 (NTIS PB92166792), 1991.
Description:
Quantitative structure-activity relationships (QSARs) are developed relating biotic and abiotic pseudo-first-order disappearance rate constants of halogenated hydrocarbons in anoxic sediments to a number of readily available molecular descriptors. ased upon knowledge of the underlying reaction mechanisms, four descriptors were selected: carbon halogen bond strength, the summation of the Hammett (aromatics) and Taft (aliphatics) sigma constants and the inductive constants (aromatics) of the additional substituents, carbon-carbon bond dissociation energy (aliphatics), and steric factors of the additional substituents. omparison of the abiotic and biotic QSARs clearly showed the close similarities between both processes. y correlating the rate constants for reduction of a number of halocarbons obtained in a number of distinct sediment samples to the organic carbon content of the samples, the QSARs were made operative for predicting rates of reduction of given halocarbons in given sediment-water systems. he correlations were enhanced by taking into account the fraction of the compounds sorbed to the solid phase.
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QSARS FOR PREDICTING BIOTIC AND ABIOTIC REDUCTIVE TRANSFORMATION RATE CONSTANTS OF HALOGENATED HYDROCARBONS IN ANOXIC SEDIMENT SYSTEMS