期刊论文

中文

计算机与应用化学

1001-4160

2011

28

6

797-800

10.3969/j.issn.1001-4160.2011.06.033

[2008]68号 plan item in Hunanprovincial science & technology department 由湖南省科技厅科技计划项目资助 foundation of excellent phD thesis in Hunanprovince to Dr.C.-M.Nie 湖南省优秀博士学位论文基金项目资助，湘财教指

本校为第一机构

本文旨在对苯胺和苯酚对大型溞Daphnia magna Straus毒性,进行定量结构-活性关系（QSARs）研究并进行相关的预测。由多元线性回归分析（MLR）方法得到的几个主要的QSARs关系模型揭示,在苯胺和苯酚对大型溞毒性中,正辛醇/水分配系数（1ogK（ow））是1个决定性因素。而单纯的利用logK（ow）进行模型建立并不能得到很好的结果,在logK（ow）模型的基础上,通过引入其它极性和/或电性参数可以大大提前模型的稳定性和预测能力,本文中所引用的极性参数为价电子数（NVE）,电性参数有苯环碳原子Mulliken电荷之和（QA）、最低非占据轨道能量（E（LUMO））和最高占据轨道能量（E（HOMO））。总体而言,通过引...

This paper was aimed at developing quantitative structure-activity relationships (QSARs)for predicting the toxicity of anilines and phenols to Daphnia magna Straus.As analyzed by a method of multiple linear regression (MLR),the resultant QSARs revealed that octanol/water partition coefficient (logKo)is a major determining parameter.A model with logKow was further improved by adding other polarity and/or electronic parameters,such as the number of valence electrons (NVE),the sum of Mulliken charge of C atoms on benzene ring (QA),the energy of the lowest unoccupied molecular orbital (ELUMO)and t...