QSAR Study of Halogen Phenols Toxicity to Tetrahymena Pyriformis
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 (-lgEC50), three-parameter (energy of the lowest unoccupied molecular orbital (ELUMO), the molecular volume (V), and the lowest negative charge (Qmin)) dependent equations were developed using structural parameters as theoretical descriptors. Especially, -lgEC50 dependent 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.
作 者： PENY Yan-Fen LIU Tian-Bao 作者单位： Department of Chemistry and Food Science,Chizhou College,Chizhou 247000,China 刊 名： 结构化学 ISTIC SCI PKU 英文刊名： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 年，卷(期)： 2009 28(2) 分类号： O6 关键词： halogen phenol QSAR tetrahymena pyriformis Hartree-fock DFT