取代苯酚诱发浮萍萎黄活性预测研究  

Study on the prediction of chlorosis acitivity of duckweed induced by substituted phenols

作　　者：顾云兰[1,2] 朱琳[2] 费正皓[1,2] 吴秀红[1] 

机构地区：[1]江苏省滩涂生物资源与环境保护重点建设实验室,江苏盐城224051 [2]盐城师范学院应用化学与环境工程研究所,江苏盐城224051

出　　处：《分子科学学报》2013年第3期212-216,共5页Journal of Molecular Science

基　　金：江苏省高校自然科学基础研究项目资助(12KJD150012);江苏省滩涂生物资源与环境保护重点建设实验室开放基金资助课题(JLCBE12009);2012年盐城师范学院自然科学研究项目

摘　　要：应用密度泛函理论方法,在B3LYP/6-311G**水平上对25种取代苯酚进行全优化计算获得优势构象,从获得的分子构象模型中提取了多种量子化学参数,结合文献中取代苯酚诱发浮萍萎黄的活性数据(pC),采用多元线性回归方法成功建立了取代苯酚诱发浮萍萎黄活性的定量预测模型.经逐步回归筛选变量后,所建模型的相关系数R为0.972,去一法交叉验证复相关系数Rcv2为0.932,外部预测集交互检验Qext2为0.931,模型具有较高的拟合精度和较好的预测效果.模型结果表明:最低空轨道能ELUMO及分子体积V对取代苯酚的毒性大小有较大的制约作用;取代苯酚对浮萍所表现出来的毒性随着ELUMO的降低和V的增大而增大;所建两变量模型(1)能较好地预测取代苯酚诱发浮萍萎黄活性.DFT-B3LYP method, with the basis set 6-311G＊＊ , was employed to calculate quantum chem- ical parameters of substituted phenols. The chlorosis activity of duckweed induced by substituted phe- nols along with quantum chemical descriptors was used to establish the quantitative structure-activity relationship（QSAR）. The statistical results indicated that the correlation coefficient in the multivariate linear regression and cross validation using leave-one-out were 0. 972 and 0. 932,respectively. To vali- date the predictive power of resulting model, external validation were performed with Qoxtz value of 0.931. These showed that the QSAR model had good stability and predictability. The study indicated that the toxicities increase with the decrease of the energy of the lowest unoccupied molecular orbit （ELUMO）and the increase of the volume（V）. Based on the relationship equation,the active parameter of other substituted phenols would be predicted.

关 键 词：取代苯酚 浮萍 密度泛函方法 多元线性回归 定量构效关系 

分 类 号：O641[理学—物理化学]