卤代有机化合物生物富集因子的定量结构-活性关系模型  

Quantitative Structure-Activity Relationship Model for Bioconcentration Factors of Halogenated Organic Compounds

作　　者：郑玉婷[1] 乔显亮[1] 杨先海[1] 陈广超[1] 李雪花[1] 

机构地区：[1]大连理工大学环境学院工业生态与环境工程教育部重点实验室,大连116024

出　　处：《生态毒理学报》2013年第5期772-777,共6页Asian Journal of Ecotoxicology

基　　金：国家科技部863课题(2012AA06A301);国家自然科学基金(21077016,21277018)

摘　　要：依据经济合作与发展组织(OECD)关于定量结构-活性关系(QSAR)模型构建和使用导则,通过多元线性回归(MLR)方法建立了一个包含9个描述符的卤代有机化合物鱼类生物富集因子(BCF)的QSAR模型。QSAR模型的调整决定系数R2adj=0.877,去一法交叉验证系数Q2LOO=0.873,外部验证系数Q2EXT=0.757,表明模型具有较好的拟合优度、稳健性和预测能力。采用欧几里德距离方法表征了模型应用域,并对模型进行了机理解释。所构建的模型,可以用于预测应用域内卤代化合物的BCF。According to the principles of development and validation of quantitative structure-activity relation- ship （QSAR） proposed by Organization for Economic Cooperation and Development （OECD）, a QSAR model for the bioconcentration factors of halogenated organic compounds in fish was developed by employing the multi- ple linear regressions （MLR） based on 9 molecular descriptors. The adjusted coefficient of determination （Radj2）, the leave-one-out cross validated coefficient 2 （QLoo） and external explained variance （QEXT2） are 0.877, 0.873 and 0.757, respectively, which indicate that the model has high goodness-of-fit and robustness. The model applica- tion domain was characterized by the Euclidean distance, and mechanism was subsequently interpreted. The ob- tained model is able to predict the BCF of halogenated compounds within the application domain.

关 键 词：卤代有机化合物 生物富集因子 定量结构-活性关系 

分 类 号：X171.5[环境科学与工程—环境科学]