单苯环氯取代指数法预测二噁英类化合物PCDFs的正辛醇水分配系数  

Predicting the lg K_(OW) of PCDFs Using Single-Phenyl-Ring Cl-Substitution Pattern Index

作　　者：黄俊[1] 余刚[1] 张彭义[1] 

机构地区：[1]清华大学环境科学与工程系环境模拟与污染控制国家重点实验室,北京100084

出　　处：《环境科学研究》2002年第2期1-5,共5页Research of Environmental Sciences

基　　金：国家重点基础研究专项经费资助 (G19990 45 711)

摘　　要：采用单苯环氯取代指数作为二英类化合物多氯代二苯并呋喃 (PCDFs)的分子结构描述符 ,通过正向逐步线性回归方法建立了PCDFs的正辛醇 水分配系数 (lgKOW)与分子结构描述符之间的定量关系模型。与有关文献报道的模型相比 ,该模型不仅具有显著的相关性 (n =5 1,Radj=0 871,SE =0 173 3 4,在α =0 0 5时 ,F =3 8 64 7,p =0 0 0 0 ) ,而且对于分子结构具有更好的区分能力。利用建立的模型 ,对没有lgKOW 文献值的其他Single\|phenyl\|ring Cl\|substitution pattern index was adopted to describe the molecular structure of polychlorinated dibenzofurans (PCDFs),and a quantitative relationship model between the lg K OW value and the molecular structure index of PCDFs was established by forward stepwise multiple linear regression.The results of significance test are quite satisfying ( n=51,R adj =0 871, SE= 0\^173 34,when α=0 05,F=38 647,p=0 000 ).Compared with the reported MOD model based on the thermodynamic computing,this method showed better ability in distinguishing the difference among PCDFs' molecular structures.With the established model,the lg K OW values of the other 85 PCDFs not belonging to the modeling sample set were given.These values have not been reported in literatures.

关 键 词：多氯代二苯并呋喃 PCDFS 持久性有机污染物 POPS 定量构效关系 正辛醇 水分配系数 

分 类 号：R994.6[医药卫生—毒理学] X820.6[医药卫生—药学]