Study on the Quantitative Structure-toxicity Relationships for the Selected Esters by Using Molecular Electronegativity Interaction Vector (MEIV)  

作　　者：李建凤 廖立敏 王碧 

机构地区：[1]College of Chemistry and Chemical Engineering, Neijiang Normal University [2]Key Laboratory of Fruit Waste Treatment and Resource Recycling

出　　处：《Chinese Journal of Structural Chemistry》2011年第9期1225-1232,共8页结构化学（英文）

基　　金：supported by the Youth Foundation of Education Bureau, Sichuan Province (09ZB036);Technology Bureau, Sichuan Province (2006j13-141)

摘　　要：The molecular electronegativity interaction vector （MEIV） was used to describe the molecular structure of 30 selected esters. Two excellent QSTR models were built up by using multiple linear regression （MLR） and partial least-squares regression （PLS）. The correlation coefficients （R） of the two models were 0.945 and 0.941, respectively. The models were evaluated by performing the cross validation with the leave-one-out （LOO） procedure. The cross-verification correlation coefficients （RCV） of the two models were 0.921 and 0.919, respectively. The results showed that the models constructed in this work could provide estimation stability and favorable predictive ability.The molecular electronegativity interaction vector （MEIV） was used to describe the molecular structure of 30 selected esters. Two excellent QSTR models were built up by using multiple linear regression （MLR） and partial least-squares regression （PLS）. The correlation coefficients （R） of the two models were 0.945 and 0.941, respectively. The models were evaluated by performing the cross validation with the leave-one-out （LOO） procedure. The cross-verification correlation coefficients （RCV） of the two models were 0.921 and 0.919, respectively. The results showed that the models constructed in this work could provide estimation stability and favorable predictive ability.

关 键 词：ESTERS tetrahymena pyriformis half-inhibitory growth concentration （IGC50） structural characterization quantitative structure toxicity relationship （QSTR） 

分 类 号：O621.2[理学—有机化学]