有机物在鱼体中生物富集因子的预测  

Prediction of Bioconcentration Factors of Nonionic Organic Compounds in Fish

作　　者：冯长君[1] 唐自强[1] 杨伟华[2] 沐来龙[2] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008 [2]徐州师范大学化学化工学院,江苏徐州221116

出　　处：《石油化工高等学校学报》2009年第1期31-35,40,共6页Journal of Petrochemical Universities

基　　金：国家自然科学基金(20776149);污染控制与资源化研究国家重点实验课题(PCRRF07009);徐州工程学院培育课题(XKY2008313)

摘　　要：计算了165种非离子性有机物的原子类型电性拓扑状态指数。将它们与122种非离子性有机物的生物富集因子(lgBCF)拟合,经最佳子集回归及交互验证建立令人满意的数学模型。通过Jackknife法检验该模型具有总体稳健性,并对43种非离子性有机物的生物富集因子(lgBCF)给出合理的预测。结果表明,原子类型电性拓扑状态指数能较准确估算与预测有机物的生物富集因子。The Hall＇s electrotopological state indices （EIk） for atom type have been calculated for 165 nonionic organic compounds based on the characteristics of atom types. A satisfactory relationship between bioconcentration factor （lgBCF） and EIk of 122 nonionic organic compounds by Leaps-and-Bounds regression and Leave-One-Out cross validation （LOO） can be expressed. The model has an overall robustness,which could provide logical prediction for the lgBCF of 43 nonionic organic chemicals by means of Jackknife testing. The result shows that the model can be used to estimate and predict the BCF of nonionic organic compounds.

关 键 词：非离子性有机物 生物富集因子 电性拓扑状态指数 定量构效关系 

分 类 号：O6-051[理学—化学] X172[环境科学与工程—环境科学]