中文摘要：

依据经济合作与发展组织（0EcD）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Radj2=0．877，去一法交叉验证系数Qloo2=0．873，外部验证系数QBXT2=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。

英文摘要：

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.