定量构效关系应用于水中有机污染物降解过程的研究进展

Research progresses on application of quantitative structure-activity relationship to degradation process of organic pollutants in water

基于化合物分子结构与反应活性之间的定量构效关系(QSAR)研究在化工、环境、医药等领域受到广泛关注,对于模拟预测未知化合物的反应活性和作用机制具有重要意义。本文介绍了QSAR的原理及常用的建模方法,综述了QSAR在水中有机污染物光降解、高级氧化降解、生物降解过程中反应活性模拟预测以及机理解释研究领域的应用,最后对QSAR在有机污染物降解过程研究领域的发展趋势进行了展望。

Quantitative structure-activity relationship(QSAR)based on molecular structure of compounds and their reactivity,has received extensive attention in the fields of chemical engineering,environment and medicine,and is of great significance to simulate and predict the reactivity and the reaction mechanism of unknown compounds.The paper introduces the principle of QSAR and common modeling methods,and reviews the application of QSAR in the field of reactivity simulation prediction and mechanism interpretation in the photodegradation,advanced oxidation and biodegradation processes of organic pollutants in water.Finally,the development tend of QSAR in the degradation processes of organic pollutants is prospected.