Research into the Quantitative Structure-Toxicity Relationships in Etheric Compounds
Limin Liao · Journal of Neijiang Normal University · 2009
Molecular electronegativity-interaction vector(MEIV) was used to describe the structures of 25 etheric compounds and,in combination of the toxicity value(pC50) upon young mice,a QSAR model was established.By the use of multiple linear regression(MLR),the correlation coefficient(R21) of the 5-variable model(M1) turned out to be 0.918,and the standard deviation(SD1) was 0.128.Then the model was evaluated by performing the cross validation(CV) with the leave-one-out(LOO) procedure and the results became 0.845 in the correlation coefficient(R2CV1) and 0.175 the in standard deviation(SDCV1).By adopting the method of stepwise multiple regression(SMR),3 variables were selected to build another model(M2),the correlation coefficient(R22) of which became 0.912 and the standard deviation(SD2) was 0.125,respectively.The model also was evaluated by performing the cross validation with the LOO procedure and the results showed the correlation coefficient(R2CV2) was 0.871 and the standard deviation(SDCV2) was 0.152,respectively.The results showed that the models had nice predictive power and stability.