| 氯代苯酚类衍生物对水生物发光细菌的定量结构—活性关系研究 |
| |
| 引用本文： | 刘够生,宋兴福,于建国,钱旭红.氯代苯酚类衍生物对水生物发光细菌的定量结构—活性关系研究[J].江西师范大学学报(自然科学版),2001,25(4):313-316. |
| |
| 作者姓名： | 刘够生 宋兴福 于建国 钱旭红 |
| |
| 作者单位： | 1. 江西师范大学,化学与生物科学学院,
2. 华东理工大学,资源与环境工程学院, |
| |
| 摘 要： | 应用PM3量子化学方法和分子连接性指数拓扑理论，进行了氯代苯酚类化合物对水生物发光细菌的半致死量之间的定量结构-活性相关（QSAR）研究，QSAR模型表明，化合物分子体积效应对毒物靶分子的作用呈一定的相关性，体现在其与^1X^v和分子的平均极化率α呈正相关性，而与分子的最低空轨道ELUMO呈负相关性，所得的最显著的相关模型为-logEC50=-1.82532 0.04678α。
|
| 关 键 词： | 氯代苯酚 定量结构－活性相关 QSAR 分子连接性指数拓扑理论 量子化学 水生发光细菌 有机污染物 |
| 文章编号： | 1000-5862(2001)04-0313-04 |
| 修稿时间： | 2001年3月24日 |
Quantitative Structure-Activity Relationships of Substituted Chloro-Phenols' Toxicity for Microtox |
| |
| LIU Gou-sheng ,SONG Xing-fu ,YU Jian-guo ,QIAN Xu-hong.Quantitative Structure-Activity Relationships of Substituted Chloro-Phenols' Toxicity for Microtox[J].Journal of Jiangxi Normal University (Natural Sciences Edition),2001,25(4):313-316. |
| |
| Authors: | LIU Gou-sheng SONG Xing-fu YU Jian-guo QIAN Xu-hong |
| |
| Institution: | LIU Gou-sheng 1,SONG Xing-fu 2,YU Jian-guo 2,QIAN Xu-hong 2 |
| |
| Abstract: | Quantitative structure-activity relationships(QASR) of substituted Chloro-phenols's toxicity for Microtox were investigated using PM3 Hamilton method and Molecular connectivity index topology theory.The obtained models show that the compound volume effects are related to its toxicity on Microtox through positive relationships -log EC 50 with I X V and average molecular polarizability,while energy of the lowest unoccupied molecular orbit E LUMO are negative related to its toxicity.The obtained prominent QSAR model is -log EC 50=-1.825 32+0.046 78a. |
| |
| Keywords: | chloro-phenols quantitative structure-activity relationship(QASR) molecular connectivity indices quantum chemistry |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
