Quantitative structure-activity relationships for chemical reductions of organic contaminants

Paul G. Tratnyek, Eric J. Weber, René P. Schwarzenbach

Research output: Contribution to journalReview article

37 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)1733-1742
Number of pages10
JournalEnvironmental Toxicology and Chemistry
Volume22
Issue number8
DOIs
StatePublished - Aug 1 2003

Keywords

  • Correlation analysis
  • Dehalogenation
  • Linear free energy relationships
  • Nitro reduction

ASJC Scopus subject areas

  • Environmental Chemistry
  • Health, Toxicology and Mutagenesis

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