有机物在鱼体中生物富集因子的预测_冯长君.pdfVIP

2 2 1 V ol . 2 2 No . 1 2009 3 J O U RN AL O F P ET ROCH EM ICAL U N IV ERSIT IES M ar. 2009 : 1006- 396X 2009) 0 1- 003 1- 05 1 1 2 2 冯长君, 唐自强 , 杨伟华 , 沐来龙 1. , 22 1008; 2 . , 22 1116) : 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 , 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 Jackknif e 法检验该模型具有 总体稳健性, 并对4 3 种非离子性有机物的生物富集因子 lg BCF) 给出 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 : 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 : O 6- 051; X 172 : A Pr edict ion of Bioconcentr at ion Fact or s of N onionic Or ganic Compounds in Fish 1 1 2 2 FEN G Chang - jun , T A N G Zi- qiang , Y A N G Wei- hua , M U L ai- long ( 1. School of Chemistry Chemical Engineering, X uzhou Institute of Technology , X uzhou Jiangsu 22 1008, P. R. China; 2. School of Chemistry Chemical Eng ineering,X uzhou ormal University , X uzhou Jiangsu 221116, P. R. China) Received 10 January 200 8; rev ised 8 Sep tember 2008; accep ted 19 ovember 2008 Abstract: T he H all s elect roto po lo gical stat e indices EIk ) for at om type have been ca lculated fo r 165 no nionic o rg anic co mpo unds based o n the char act eristics of atom ty pes . A sat isf acto ry relat ionship betw een bio concentr ation f act or lg BCF) and EIk o f 122 nonio nic o rg anic co mpo unds by L eap s- and- Bounds r egr essio n and Leav e- O ne- Out cro ss validat ion LO O) can be ex pr essed . T he model has an ov erall r obus