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郑玉婷,乔显亮,杨先海,陈广超,等. 卤代有机化合物生物富集因子的定量结构-活性关系模型[J]. 生态毒理学报, 2013, 8(5): 772-777
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
投稿时间:2013-05-15  修订日期:2013-09-03
DOI:10.7524/AJE.1673-5897.20130515001
中文关键词:  卤代有机化合物  生物富集因子  定量结构-活性关系
英文关键词:halogenated organic compounds  bioconcentration factor  QSAR
基金项目:国家科技部863课题(2012AA06A301);国家自然科学基金(21077016,21277018)
作者单位
郑玉婷 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 
乔显亮 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 
杨先海 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 
陈广超 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 
李雪花 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 
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中文摘要:
      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。
              
AuthorAffiliation
Zheng YutingKey Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Qiao XianliangKey Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Yang XianhaiKey Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Chen GuangchaoKey Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Li XuehuaKey Laboratory of Industrial Ecology and Environmental Engineering (MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
英文摘要:
      According to the principles of development and validation of quantitative structure-activity relationship (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 multiple linear regressions (MLR) based on 9 molecular descriptors. The adjusted coefficient of determination (R2adj), the leave-one-out cross validated coefficient (Q2LOO) and external explained variance (Q2EXT) are 0.877, 0.873 and 0.757, respectively, which indicate that the model has high goodness-of-fit and robustness. The model application domain was characterized by the Euclidean distance, and mechanism was subsequently interpreted. The obtained model is able to predict the BCF of halogenated compounds within the application domain.
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