Structural Characterization and Octanol/water Partition Coefficients(LogP) Prediction for Oxygen-containing Organic Compounds  

作　　者：廖立敏 黄茜 雷光东 

机构地区：[1]College of Chemistry and Chemical Engineering,Neijiang Normal University

出　　处：《Chinese Journal of Structural Chemistry》2017年第8期1243-1250,共8页结构化学（英文）

基　　金：supported by the Youth Foundation of Education Bureau,Sichuan Province(13ZB0003)

摘　　要：New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.New descriptors were constructed and structures of some oxygen-containing organic compounds were parameterized. The multiple linear regression（MLR） and partial least squares regression（PLS） methods were employed to build two relationship models between the structures and octanol/water partition coefficients（LogP） of the compounds. The modeling correlation coefficients（R） were 0.976 and 0.922, and the ＂leave one out＂ cross validation correlation coefficients（R（CV）） were 0.973 and 0.909, respectively. The results showed that the structural descriptors could well characterize the molecular structures of the compounds; the stability and predictive power of the models were good.

关 键 词：oxygen-containing organic compounds octanol/water partition coefficients（LogP） structural descriptors relationship between structures and properties 

分 类 号：X132[环境科学与工程—环境科学]