| 卤代苯及其衍生物的比较分子场研究 |
| |
| 引用本文： | 张玲,张爱茜,韩朔睽,王连生.卤代苯及其衍生物的比较分子场研究[J].环境化学,2002,21(3):250-253. |
| |
| 作者姓名： | 张玲 张爱茜 韩朔睽 王连生 |
| |
| 作者单位： | 南京大学环境学院,国家污染控制与资源化重点实验室,南京,210093 |
| |
| 基金项目： | 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 ) |
| |
| 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。
|
| 关 键 词： | 衍生物 比较分子场分析 卤代苯 发光菌 毒性 QSAR地 环境污染物质 |
CoMFA STUDIES ON HALOGENATED BENZENE AND THEIR DERIVATIVES |
| |
| ZHANG Ling,ZHANG Ai-qian,HAN Shuo-kui,WANG Lian-sheng.CoMFA STUDIES ON HALOGENATED BENZENE AND THEIR DERIVATIVES[J].Environmental Chemistry,2002,21(3):250-253. |
| |
| Authors: | ZHANG Ling ZHANG Ai-qian HAN Shuo-kui WANG Lian-sheng |
| |
| Abstract: | 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. |
| |
| Keywords: | comparative molecular field analysis(CoMFA) halogenated benzene Photobacterium Phosphoreum toxicity |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
