摘要
用比较分子场 (CoMFA)方法分析了一组卤代苯及其衍生物对发光菌的毒性数据 ,所建立的CoMFA模型有很好的自身一致性和较强的预测能力 .对系列化合物的研究结果表明 :该类化合物的立体效应是描述其毒性和进行构效关系研究的重要结构参数 ;毒性大小与取代基体积大小有关 ,取代基体积愈大则毒性愈大 .
Comparative molecular field analysis(CoMFA)is a 3D quantitative structure activity relationship(3D-QSAR)approach superior to other QSAR as their predictive capability.In this paper,24 toxicity data of halogenated benzene and their derivatives to Photobacterium Phosphoreum are studied by CoMFA,while the obtained CoMFA model has good self-consistency and predictive capacity.The results show that,compared to electrostatic effect,steric is the dominant factor which affect the toxicity;besides,the activities of the compounds is enhanced by the volume of substituents.
出处
《环境化学》
CAS
CSCD
北大核心
2002年第3期250-253,共4页
Environmental Chemistry
基金
国家自然科学基金 ( 2 98371 80 )
国家自然科学基金青年 ( 2 990 70 0 1 )
