氯代酚类化合物对发光细菌毒性的构效关系研究  

A Research into the Lethality of Chlorothenols to the Microtox

作　　者：黄鸿新 卢忠 罗一帆 

机构地区：[1]西江大学总务处,广东肇庆526061

出　　处：《西江大学学报》2000年第2期69-72,共4页

摘　　要：应用CNDO／2量子化学方法计算了20个氯代酚类化合物的电子结构，并运用计算机自编程序进行相关分析和逐步回归分析，探讨了氯代酚类化合物的电子结构对发光细菌（Microtox）半致死量负对数－logEC50之间的定量关系，得出了苯环上各个碳原子的π电荷之和（∑QPR）与－logEC50之间的回归方程：－logEC50＝－1．017＋0．260∑QPR，结果表明：∑QPR越大，则氯代酚类化合物对Microtox的毒性越大，据此可通过测量化合物的∑QPR来预测氯代酚类化合物对Microtox的毒性。In this article we use quantum chemistiy method to compute the electironic struchure of 20Chlorothenols, and we also employ auto - editing process to carry out the relative analysis and step - by -step retrograde analysis. Besides, we probes the quantiative relationship between the electronic structure of Chlorothenols and the negative logarithm(- logEC50) of the semi - lethal dose for microtox,drawing the retrograde equation between ∑QPR and - logEC50: - logEC50＝- 1. 1017 + 0.26∑QPR.The equation tells us that the bigger the ∑QPR is, the more lethal the compound is to the Microtox, sothe lethality of the compound to the Microtox can be predicted through the measuring of the compound's∑QPR.

关 键 词：毒性 构效关系 CNDO/2方法 氯代酚类化合物 发光细菌 QSAR 水生物 水污染 电子结构 

分 类 号：X52[环境科学与工程—环境工程] X503.2