A QSAR Study of the Acute Toxicity of Halogenated Phenols

摘要：

　　The DFT-B3LYP method,with the basis set 6-3 IG (d,p),was employed to calculate some quantum chemical descriptors of 43 halogenated phenols compounds.The above descriptors along with the octanol-water partition coefficient were used to establish the quantitative structure activity relationship (QSAR) of the toxicity of these compounds to tetrahymena pyriformis by multiple linear regression (MLR) and support vector machine (SVM).The statistical results indicate that the multiple correlation coefficient (R2) and cross validation using leave-one-out were 0.922,0.892 and 0.944,0.924,respectively.To validate the predictive power of the resulting models,external validation multiple correlation coefficient and cross validation (Q2ext) were 0.975,0.919 and 0.957,0.934,respectively.These show that the QSAR models have both favourable estimation stability and good prediction power.The results indicate that there are good correlations among the acute toxicity of halogenated phenols to tetrahymena pyriformis and the octanol-water partition coefficient,highest occupied molecular orbital,dipole moment,the sum of halogenated electric charges.

关键词： QSAR Halogenated phenols compounds Quantum chemical parameters Tetrahymena pyriformis SVM

作者: Guangyu He Linlin Feng Haiqun Chen

作者单位: Department of Environmental & Safety Engineering, Changzhou University, Changzhou 213164, China

会议类型: 国际会议

会议名称: 2012 International Symposium on Safety Science and Engineering in China (2012安全科学与工程国际会议)

会议地点: 北京

会议语种:英文

页码: 204-209

在线出版日期: 2012-11-07（万方平台首次上网日期，不代表论文的发表时间）