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The three-dimensional holographic vector of atomic interaction field(3D-Ho VAIF) is used to characterize the molecular structures of 45 nitroaromatic compounds.Two quantitative structure-toxicity relationship(QSAR) models are built up by stepwise regression(SMR),multiple linear regression(MLR) and partial least-squares regression(PLS).The correlation coefficients(R) of the models are 0.960 and 0.961,respectively.Then the models are evaluated by performing the cross-validation with the leave-one-out(LOO) procedure and the correlation coefficients(RCV) are 0.949 and 0.941,respectively.The results show that the descriptors can successfully describe the structures of organic compounds.The stability and predictability of the model are satisfactory.
The three-dimensional holographic vector of atomic interaction field (3D-Ho VAIF) is used to characterize the molecular structures of 45 nitroaromatic compounds. Two quantitative structure-toxicity relationship (QSAR) models are built up by stepwise regression (SMR) regression (MLR) and partial least-squares regression (PLS) .The correlation coefficients (R) of the models are 0.960 and 0.961, respectively.Then the models are evaluated by performing the cross-validation with the leave-one-out ) procedure and the correlation coefficients (RCV) are 0.949 and 0.941, respectively. These results show that the descriptors can successfully describe the structures of organic compounds. stability and predictability of the model are satisfactory.