卤代有机化合物生物富集因子的定量结构-活性关系模型
Release Time:2019-03-10 Hits:
Indexed by: Journal Article
Date of Publication: 2013-10-15
Journal: 生态毒理学报
Included Journals: CSCD、ISTIC、PKU
Volume: 8
Issue: 5
Page Number: 772-777
ISSN: 1673-5897
Key Words: 卤代有机化合物;生物富集因子;定量结构-活性关系
Abstract: 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.
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