|Table of Contents|

Acute Toxicity of Nitroaromatic Compounds to Pimephales with CoMFA

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
2008年05期
Page:
642-645
Research Field:
Publishing date:

Info

Title:
Acute Toxicity of Nitroaromatic Compounds to Pimephales with CoMFA
Author(s):
FENG Chang-jun1YANG Wei-hua2MU Lai-long2
1.School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China;2.School of Chemistry and Chemical Engineering,Xuzhou Normal University,Xuzhou 221116,China
Keywords:
nitroaromatic compound pimephales acute toxicity hydrophobic parameters comparative molecular field analysis three-dimensional quantitative-structure activity relationship
PACS:
X174
DOI:
-
Abstract:
Using comparative molecular field analysis(CoMFA),a three-dimensional quantitative-structure activity relationship(3D-QSAR) model of the acute toxicity of nitroaromatic compounds to pimephales is established.In this analysis,grid structures and probe atoms are considered.The cross-validated q2 and non-cross-validated R2 for the model(probe atom is K+) are 0.452 and 0.951 respectively,with a F value of 54.750 and a standard deviation(s) of 0.212.The contributions of steric and electrostatic fields to the acute toxicity are 0.480 and 0.520 respectively.It is found that the most satisfactory 3D-QSAR model can be constructed by taking into account of the hydrophobic parameter(lgKow) with the probe atom of Cl-ion.The final result of 3D-QSAR model proves that the contribution to the biological toxicity from steric field is 0.317,the contribution from electrostatic field is 0.307,and the contribution from hydrophobic field is 0.376.For the model,the values of cross-validated coefficient q2 and relation coefficient R2 are found to be 0.866 and 0.994 respectively.The model is used to predict the acute toxicity of nitrobenzene derivatives to Pimephales with satisfactory results.

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Last Update: 2012-12-19