You are here:
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS FOR CHEMICAL REDUCTIONS OF ORGANIC CONTAMINANTS
Citation:
Tratnyek, P. G., E J. Weber, AND R. P. Schwarzenbach. QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS FOR CHEMICAL REDUCTIONS OF ORGANIC CONTAMINANTS. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY 22(8):1733-1742, (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:
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 last 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.