南京理工大学学报（自然科学版）2017，Vol.41Issue(1)：116-122,7.DOI:10.14177/j.cnki.32-1397n.2017.41.01.016
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 forsome organic pollutants
摘要
Abstract
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 the models 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Key words
soot/water partition coefficients/structure descriptor/persistent organic pollutants/structure and properties/quantitative structure-property relationship/quantitative structure-activity relationship分类
化学化工引用本文复制引用
廖立敏,黄茜,雷光东..部分有机污染物灰/水分配系数的定量结构性质关系研究[J].南京理工大学学报（自然科学版）,2017,41(1):116-122,7.基金项目
四川省教育厅青年基金项目(13ZB0003) （13ZB0003）
