预测氯代芳烃对戈卑鱼毒性的理论研究  

Theoretical studies on toxicity prediction of chlorinated aromatic hydrocarbons to guppy

作　　者：堵锡华[1] 吴琼[1] 田林[1] 李昭[1] DU Xi-hua WU Qiong TIAN Lin LI Zhao(School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221111, China)

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221111

出　　处：《分子科学学报》2017年第2期127-130,共4页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(21472071)

摘　　要：为建立氯代芳烃对戈卑鱼毒性相关的QSAR模型,分析了22种氯代芳烃的结构特征,计算了各个分子的分子连接性指数.通过多元线性逐步回归分析研究,筛选了其中4种分子连接性指数~0X,~2X,~3X和~4X_(PC),建立了这4种指数与氯代芳烃对戈卑鱼毒性的定量结构-活性相关的QSAR模型,方程的相关系数R=0.979,判定系数R_(adj)~2=0.959,标准误差S=0.134,经检验该模型具有良好的稳定性和预测能力.Chloroaromatics were toxic organic contaminants released from chemical production process. The properties of chloroaromatics were related to their molecular structures. In order to build the QSAR model about the toxicity of chloroaromatics to guppy, structure characteristics of 22 kinds of chloroaromatics were analyzed and molecular connectivity indices were calculated. By stepwise multivariate linear regression analysis, four molecular connectivity indices 0 X, 2 X, 3 X and 4 Xpc were screened. Then, the quantitative structure-activity relationship model was established based on the indices. The correlation coefficient R of the model was 0. 979, the coefficient of determination R2adj was 0. 959 and the standard error S was 0. 134. The results show the model has good stability and predictability.

关 键 词：氯代芳烃 毒性 戈卑鱼 结构指数 定量结构-活性相关 

分 类 号：O641[理学—物理化学]