QSAR Study of Halogen Phenols Toxici

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  

【QSAR Study of Halogen Phenols Toxici】相关文章：

My English Study06-09

Recent Study of the Changjiang Fault Zone04-27

My study作文（精选20篇）12-06

My English study英语作文05-26

英语论文：A comparative study05-04

名言警句—Study学习篇05-04

Experimental study on Cr(Ⅵ) reduction by Pseudomonas aeruginosa04-25

Heighten the Study on Factor Seven Activating Protease04-27

Study on synthesis of polylactide from kitchen garbage04-25

我喜欢学习 I Like Study02-27