生态毒理学研究中分子构效相关的应用

Application of Molecular Structure-Effect Relationships on Ecological Toxicology Research

分子定量构效相关 (QSAR)理论方法是当前生态毒理学研究领域发展的重要方向和前沿 ,QSAR法运用多种数学模式和化合物特征表示参数 ,系统地探究化合物的生态毒理学机制 ,进行分子水平的综合研究。笔者系统阐述并应用目前生态毒理学研究中采用的分子构效新方法 ,对取代芳烃类等典型有机物的生态毒理学效应进行了举证性预测研究。

Applying the methods of molecular quantitative structure-activity relationships(QSARs)on the research of ecological toxicology is an important area and precedent tide,and the QSAR applies many kinds of mathematic models and molecular characteristic descriptors to explore the ecological biotoxication mechanisms at the level of biochemistry moleculars.This paper discusses some available metods of establishing molecular structure-effect relationship,and effectively applies some molecular descriptors to investigate the biotoxication on some substituent aromatic hydrocarbons.