修正Cp_EA-PLS用于多环芳烃光解半衰期QSAR的研究  

Application of modified Cp_EA-PLS to QSAR of direct photolysis half-lives of PAHs

作　　者：张永清[1] 费红琳[1] 丁凯[1] 

机构地区：[1]华南理工大学环境科学与工程学院,广东广州510006

出　　处：《计算机与应用化学》2009年第4期499-500,共2页Computers and Applied Chemistry

基　　金：广东省自然科学基金资助项目(05300189);华南理工大学自然科学基金资助项目(E5124267)

摘　　要：文章讨论了多环芳烃光解半衰期的QSAR模型。运用量子化学软件包以B3LYP/6-311+G(d)方法计算13种PAHs的量子化学描述符,用修正C_p统计量作目标函数并用进化算法(EA)选择变量,然后应用偏最小二乘(PIS)方法给13种PAHs的光降解活性进行建模,模型的相关系数为0.9719,比直接用PLS方法所得到的模型更优越。结果表明模型预测PAHs的光解半衰期有效。A quantitative structure-activity relationship （QSAR） study of direct photolysis half-lives of polycyclic aromatic hydrocarbons （PAHs） was performed in this paper. The quantum chemical descriptors used in this study were computed at the level of B3LYP/ 6-311 ＋ G（d） and descriptors of thirteen PAHs were selected by evolution algorithm （EA） using modified Cp as objective function. Then, the QSAR model was obtained by partial least squares （PLS） method. The correlation coefficient was 0.9719, which was better than those of the model obtained from PLS method directly. The result showed that the model can be used to predict photolysis half-lives of PAHs effectively.

关 键 词：Cp_EA 多环芳烃(PAHs) 变量选择 QSAR 

分 类 号：TQ015.9[化学工程] O6-39[理学—化学]