Tratnyek Paul G, Weber Eric J, Schwarzenbach René P
Oregon Health and Science University, 20000 Northwest Walker Road, Beaverton, Oregon 97006-8921, USA.
Environ Toxicol Chem. 2003 Aug;22(8):1733-42. doi: 10.1897/01-236.
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.
目前已有足够的关于涉及有机污染物的非生物还原反应的动力学数据，从而能够建立这些反应的定量构效关系（QSARs）。已报道了50多个QSARs，其中大部分是在过去几年报道的，在此将它们作为一个整体进行总结。这些QSARs中的大多数涉及脱氯反应，其余大部分涉及硝基还原反应。大多数还原反应的QSARs主要是作为确定还原机制和途径的诊断工具而开发的。到目前为止，这些QSARs中只有少数在公式表述上足够精确且范围通用，可能有助于预测污染物的归宿。要实现开发环境中污染物还原动力学预测模型的目标，需要在过程层面的严谨性和实际近似水平之间进行微妙的平衡。
