Arsenic toxicity: an atom counting and electrophilicity-based protocol

被引:0
|
作者
Debesh R. Roy
Santanab Giri
Pratim K. Chattaraj
机构
[1] Indian Institute of Technology,Department of Chemistry and Centre for Theoretical Studies
来源
Molecular Diversity | 2009年 / 13卷
关键词
Arsenic toxicity; DFT; Electrophilicity; Number of atoms; QSTR;
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学科分类号
摘要
The atomic number (Z) and electrophilicity index (ω) have been utilized to explain the toxicity of various alkali and transition-metal ions as well as to predict that of the arsenic ions. The toxicity of two different training sets of arsenic derivatives is described using the global electrophilicity (ω) and number of nonhydrogenic atoms (NNH) along with the local philicity \documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$${(\omega _{\rm As}^+)}$$\end{document} and the atomic charge (QAs) on the arsenic atom. Applying the regression models from the training sets, toxicity of some unknown arsenic derivatives is predicted.
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页码:551 / 556
页数:5
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