卤代有机化合物生物富集因子的定量结构-活性关系模型

郑玉婷; 乔显亮; 杨先海; 陈广超; 李雪花

doi:10.7524/AJE.1673-5897.20130515001

生态毒理学报

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郑玉婷, 乔显亮, 杨先海, 陈广超, 李雪花. 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. doi: 10.7524/AJE.1673-5897.20130515001

引用本文:

Zheng Yuting, Qiao Xianliang, Yang Xianhai, Chen Guangchao, Li Xuehua. Quantitative Structure-Activity Relationship Model for Bioconcentration Factors of Halogenated Organic Compounds[J]. Asian Journal of Ecotoxicology, 2013, 8(5): 772-777. doi: 10.7524/AJE.1673-5897.20130515001

Citation:

Zheng Yuting, Qiao Xianliang, Yang Xianhai, Chen Guangchao, Li Xuehua. Quantitative Structure-Activity Relationship Model for Bioconcentration Factors of Halogenated Organic Compounds[J]. Asian Journal of Ecotoxicology, 2013, 8(5): 772-777. doi: 10.7524/AJE.1673-5897.20130515001

卤代有机化合物生物富集因子的定量结构-活性关系模型

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

作者简介: 郑玉婷(1989-),女,硕士,研究方向为工业生态与环境规划,E-mail:21118055@mail.dlut.edu.cn

基金项目:
国家科技部863课题(2012AA06A301)

国家自然科学基金(21077016，21277018)
中图分类号: X171.5

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

Key Laboratory of Industrial Ecology and Environmental Engineering(MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China
Fund Project:

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R_adj²=0.877,去一法交叉验证系数Q_LOO²=0.873,外部验证系数Q_EXT²=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。
- 卤代有机化合物 /
- 生物富集因子 /
- 定量结构-活性关系
Abstract: 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 (R_adj²), the leave-one-out cross validated coefficient (Q_LOO²) and external explained variance (Q_EXT²) 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.
- halogenated organic compounds /
- bioconcentration factor /
- QSAR

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卤代有机化合物生物富集因子的定量结构-活性关系模型

作者简介: 郑玉婷(1989-),女,硕士,研究方向为工业生态与环境规划,E-mail:21118055@mail.dlut.edu.cn
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

收稿日期: 2013-05-15

基金项目:

国家科技部863课题(2012AA06A301)

国家自然科学基金(21077016，21277018)

关键词:

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R_adj²=0.877,去一法交叉验证系数Q_LOO²=0.873,外部验证系数Q_EXT²=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。

English Abstract

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

Key Laboratory of Industrial Ecology and Environmental Engineering(MOE), Department of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China

Received Date: 2013-05-15

Fund Project:

Keywords:

Abstract: 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 (R_adj²), the leave-one-out cross validated coefficient (Q_LOO²) and external explained variance (Q_EXT²) 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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卤代有机化合物生物富集因子的定量结构-活性关系模型

作者简介: 郑玉婷(1989-),女,硕士,研究方向为工业生态与环境规划,E-mail:21118055@mail.dlut.edu.cn

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

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卤代有机化合物生物富集因子的定量结构-活性关系模型

作者简介: 郑玉婷(1989-),女,硕士,研究方向为工业生态与环境规划,E-mail:21118055@mail.dlut.edu.cn 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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Quantitative Structure-Activity Relationship Model for Bioconcentration Factors of Halogenated Organic Compounds

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作者简介: 郑玉婷(1989-),女,硕士,研究方向为工业生态与环境规划,E-mail:21118055@mail.dlut.edu.cn
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