部分多氯联苯生物富集因子的QSAR研究  

QSAR Study on Bio-concentration Factors of Partial Polychlorinated Biphenyls in Fish

作　　者：冯惠[1] 李鸣建[1] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221111

出　　处：《环境科学与技术》2013年第11期49-53,共5页Environmental Science & Technology

基　　金：江苏省高校自然科学基金(08KJD610003);徐州市科技局基金(XZZD1104);贾汪科技局基金(XM10A05)

摘　　要：基于氯原子的个数及取代位置的不同,定义了氯原子密度(D)。D及二阶连接性指数(2Xv)对多氯联苯分子呈现出良好的结构选择性。结合正辛醇/水分配系数与37种多氯联苯在鱼体内的生物富集因子(lgBCF)拟合,建立令人满意的数学模型:lgBCF=-0.191+1.649·2Xv-0.015·D-0.442·lgKow,n=37,R=0.922,F=62.029,S=0.338。该模型经Jackknife法检验具有总体稳健性,能够较为准确估算与预测有机污染物的生物富集因子。On the basis of the differences in chlorine atom’s number and substituent position,a new topological index,chlorine atom density（D）,was defined. It has been showed that2Xνand D have good structural selectivity for polychlorinated biphenyls（PCBs）. Thus,satisfactory relationship between bio-concentration factors（BCF）in fish and the structural parameters（2Xν,and lgK ow）was obtained of lgBDF=-0.191＋1.649·2Xν-0.015·D-0.442·lgKow,which was verified by use of Jackknife method showing that the equation possessed better robustness and predictability in terms of bio-concentration factors.

关 键 词：多氯联苯 生物富集因子 连接性指数 氯原子密度 疏水性参数 定量构效关系 

分 类 号：X131.2[环境科学与工程—环境科学] O6-051[理学—化学]