摘要
基于定量结构-活性相关(QSAR)研究氯苯、氯酚类化合物的性质具有重要意义。采用分子电性距离矢量(MEDV)表征氯苯、氯酚类有机毒物的分子结构,运用多元线性回归建立定量结构毒性相关(QSTR)模型,同时采用逐步回归结合统计检测筛选模型变量,建立了22个氯苯、氯酚类有机污染物结构与对戈卑鱼(Guppy)半数致死浓度lg1/(LC_(50))回归方程。另外采用内部及外部双重验证的办法深入分析和检验模型的稳定性。建模的复相关系数(R_(cum))、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.976 2、0.944 6和0.973 1。表明用MEDV表征氯苯、氯酚类有机物分子结构信息较好,所建QSTR模型的稳定性和预测能力良好。
Study on quantitative structure-activity relationship （QSAR） of chlorinated benzenes and chlorinated phenols would be helpful in researching for chlorinated benzenes and chlorinated phenols activity. The molecular electronegativity-distance vector （MEDV） was used to describe the chemical structures of 22 chlorinated benzenes and chlorinated phenols. To study the molecular structure in forecasting the lgl/（LCso） of chlorinated phenols and chlorinated benzenes for the guppy. Various multiple linear regression models were created with variable screening by the stepwise multiple regression technique and statistics. Then the models examined by both internal and external validation on their stability. The correlation coefficients （Rcum ） of the built models, leave-one-out （L00） cross-val- idation （Rcv） and predicted values versus experimental ones of external samples （Qext） are 0. 976 2, 0. 944 6 and 0. 973 1. Satisfactory results showed that information related to activity of chlorinated phenols and chlorinated benzenes could preferably be expressed by MEDV.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2010年第3期392-396,共5页
Computers and Applied Chemistry
基金
陕西省教育厅专项科研计划(08JK225)
陕西科技大学博士科研启动基金(BJ07-03,BJ07-04)
陕西科技大学研究生创新基金
关键词
氯苯
氯酚类化合物
分子电性距离矢量
定量结构毒性关系
chlorinated phenols, chlorinated benzenes, molecular electronegativity-distance vector （MEDV）, quantitative structuretoxicity relationship （QSTR）
