有机物在鱼体中生物富集因子的预测

石油化工高等学校学报 ›› 2009, Vol. 22 ›› Issue (1): 31-35.

有机物在鱼体中生物富集因子的预测

冯长君¹, 唐自强¹, 杨伟华², 沐来龙²

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

收稿日期:2008-01-10 修回日期:2008-09-08 出版日期:2009-03-25 发布日期:2009-03-25
作者简介:冯长君(1954 -), 男, 江苏新沂市, 教授
基金资助:
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)

Prediction of Bioconcentration Factors of Nonionic

1. School of Chemistry & Chemical Engineering, Xuzhou Institute of Technology, Xuzhou Jiangsu 221008, P. R. China;

2. School of Chemistry & Chemical Engineering，Xuzhou Normal University, Xuzhou Jiangsu 221116, P. R. China

Received:2008-01-10 Revised:2008-09-08 Published:2009-03-25 Online:2009-03-25

摘要/Abstract

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。

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

Abstract: The Hall＇s electrotopological state indices （EIk ） for atom type have been calculated for165 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．

Key words: Nonionic organic compound , Bioconcentration factor , Electrotopological state index of atom type , QSAR

冯长君,唐自强,杨伟华,沐来龙. 有机物在鱼体中生物富集因子的预测[J]. 石油化工高等学校学报, 2009, 22(1): 31-35.

FENG Chang-jun，TANG Zi-qiang，YANG Wei-hua，MU Lai-long. Prediction of Bioconcentration Factors of Nonionic[J]. Journal of Petrochemical Universities, 2009, 22(1): 31-35.