Determination and QSAR Study on the Toxicity of Substituted Phenol against Qinghaiensis sp (Q67)

作     者：尤小军 刘辉 杨郭英 王遵尧 

作者机构：School of Biological and Chemical Engineering Jiaxing University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2009年第28卷第10期

页      面：1311-1316页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the Natural Science Foundation of Zhejiang Province (No. 2008Y507280) 

主　　题：qinghaiensis sp (Q67) toxicity (-1gEC50) quantitative structure-activity relationship (QSAR) density functional theory (DFT) environmental pollutant substituted phenol 

摘      要：Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.