部分有机污染物灰/水分配系数的定量结构性质关系研究  

QSPR research on soot/water partition coefficients for some organic pollutants

作　　者：廖立敏[1] 黄茜[1] 雷光东[1] 

机构地区：[1]内江师范学院化学化工学院,四川内江641100

出　　处：《南京理工大学学报》2017年第1期116-122,共7页Journal of Nanjing University of Science and Technology

基　　金：四川省教育厅青年基金项目(13ZB0003)

摘　　要：为研究有机污染物结构与灰/水分配系数的关系,选用了部分有机污染物为研究样本,以分子顶点关系指数为结构描述符,对研究样本进行了结构表征。通过多元线性回归和偏最小二乘回归的方法建立了该类化合物结构与灰/水分配系数之间的关系模型,两模型的复相关系数分别为0.946和0.945。采用"留一法"交互检验对模型的稳健性和预测能力进行了评价,交互检验的复相关系数分别为0.926和0.908。结果表明,分子结构描述符能较好地表达有机污染物结构特征,所建模型具有良好的稳健性和预测能力,该文对于有机污染物的定量结构性质关系研究具有一定的参考价值。To explore the relationship between the structure of organic pollutants and soot/water partition coefficient,some organic pollutants are selected as the study samples,and the molecular vertex relationship index is used as a structural descriptor to characterize their molecular structures.Two quantitative structure-soot/water partition coefficient relationship models are built by multiple linear regressions（MLR） and partial least squares regression（PLSR）.The correlation coefficients of themodels are 0.946 and 0.945.The models are evaluated by performing the cross-validation with the leave-one-out（LOO） procedure and the correlation coefficients are 0.926 and 0.908,respectively.The results show that the descriptor can successfully describe structures of organic compounds and the models show good stability and prediction ability.This study has a certain reference value for the quantitative structure-property relationship（QSPR） of organic pollutants.

关 键 词：灰/水分配系数 结构描述符 持久性有机污染物 定量结构性质关系 定量构效关系 

分 类 号：O621.21[理学—有机化学]