摘要
Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter （energy of the lowest unoccupied molecular orbital （E_LUMO）, the molecular volume （V）, and the lowest negative charge （Q_min）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC_50dependent equation calculated at the B3LYP/6-31G^＊＊ level is more advantageous than the others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from the semi-empirical PM3 method.
Structural parameters of 22 halogen phenols were computed at four levels using Hartree-Fock and DFT methods. Based on the experimental data of the acute toxicity to Tetrahymena pyriformis （-lgEC_50）, three-parameter （energy of the lowest unoccupied molecular orbital （E_LUMO）, the molecular volume （V）, and the lowest negative charge （Q_min）） dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC_50dependent equation calculated at the B3LYP/6-31G^＊＊ level is more advantageous than the others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors （VIF） and t-test methods. Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from the semi-empirical PM3 method.
基金
support by the Natural Science Foundation of University, Anhui Province (No. 2006KJ156B)
