QSPR/QSAR Study on Solubility and Acute Tozicity to Photobacterium Phosphoreum of Substituted Anilines

摘要：

The water solubility (-lgSw) and acute toxicity (-lgEC50) to Photobacterium Phosphoreum of 17 substituted anilines were determined. And then optimized calculation of these compounds was carried out at B3LYP/6-311G** level in Gaussian 03 program. Afterwards the obtained structural and thermodynamic parameters were taken as theoretical descriptors to establish the novel quantitative structure-property/activity relationship (QSPR/QSAR) models for predicting -lgSw and -lgEC50 of substituted anilines, in which the conventional correlation coefficients (R2) are 0.975 and 0.981, respectively. The two models were further validated by variance inflation factors (VIF) and t-test. And the results of cross-validation also show the models of this study exhibit optimum stability and better predictive power, which can be used to predict -lgSw and -lgEC50 of substituted anilines effectively.

关键词： water solubility (-lgSw) acute tozicity (-lgEC50) to Photobacterium Phosphoreum quantitative structure-property/activity relationship (QSPR/QSAR) density functional theory (DFT) substituted anilines

作者: LIU Hui SUN Ping CHEN Jianting WANG Zunyao1

作者单位: School of Biological and Chemical Engineering,Jiaxing University,Jiaxing 314001,Zhejiang,China School of Environmental and Safety Engineering,Jiangsu Polytechnic University,Changzhou 213164,Jiang

会议类型: 国际会议

会议名称: 2009 International Symposium on Environmental Science and Technology(2009环境科学与技术国际会议)

会议地点: 上海

会议语种:英文

页码: 289-292

在线出版日期: 2009-06-02（万方平台首次上网日期，不代表论文的发表时间）