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Quantitative structure‐activity relationships for chemical reductions of organic contaminants
Author(s) -
Tratnyek Paul G.,
Weber Eric J.,
Schwarzenbach René P.
Publication year - 2003
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1897/01-236
Subject(s) - biochemical engineering , chemistry , organic chemicals , reduction (mathematics) , environmental chemistry , quantitative structure–activity relationship , mathematics , stereochemistry , geometry , engineering
Sufficient kinetic data on abiotic reduction reactions involving organic contaminants are now available that quantitative structure‐activity relationships (QSARs) for these reactions can be developed. Over 50 QSARs have been reported, most in just the past few years, and they are summarized as a group here. The majority of these QSARs concern dechlorination reactions, and most of the rest concern nitro reduction reactions. Most QSARs for reduction reactions have been developed mainly as diagnostic tools for determining reduction mechanisms and pathways. So far, only a few of these QSARs are sufficiently precise in formulation, yet general in scope, that they might be useful for predicting contaminant fate. Achieving the goal of developing predictive models for the kinetics of contaminant reduction in the environment will require a delicate balance between process‐level rigor and practical levels of approximation.