Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects

文献类型： 外文期刊

第一作者： Lin, Z

作者： Lin, Z;Wei, D;Wang, X;Yin, K;Zhao, D

作者机构：

关键词： mixture toxicity;chemical-chemical interaction;toxicological joint effect;cyanogenic toxicants;aldehydes

期刊名称：SAR AND QSAR IN ENVIRONMENTAL RESEARCH （ 影响因子：3.0； 五年影响因子：2.432 ）

ISSN： 1062-936X

年卷期： 2004 年 15 卷 2 期

页码：

收录情况： SCI

摘要： A QSAR approach was proposed to assess toxicological joint effects based on the mechanism of chemical-chemical interactions between cyanogenic toxicants and aldehydes. It has been observed that the chemical-chemical interaction between cyanogenic toxicants and aldehydes resulted in the formation of carbanion intermediates, and therefore this interaction led to different toxicological joint effects between cyanogenic toxicants and aldehydes. Analysis of this chemical-chemical interaction showed that the formation of carbanion intermediate highly depended on the charge of the carbon atom in the -CHO of aldehydes and this of the carbon atom (C*) in the carbochain of cyanogenic toxicant. By using the Hammett Constant (sigma(p)) to measure the charge of carbon atom in the -CHO of aldehydes, a mechanism-based QSAR approach (M = 0.316 - 4.386sigma(p) with r(2) = 0.933, SE = 0.082, F = 55.389, p = 0.002, M = sum of toxic units) was proposed to assess the toxicological joint effects between alpha-hydroxy-isobutyronitrile and individual aliphatic aldehydes. Another one (M = 0.978 - 0.720sigma(p) with r(2) = 0.852, SE = 0.152, F = 40.148, p = 0.0001) was also proposed to assess the toxicological joint effects between alpha-hydroxy-isobutyronitrile and individual aromatic aldehydes. Lastly, by using the charge of carbon atom (C*) in the carbochain of cyanogenic toxicant, a mechanism-based QSAR model (M = -0.161 - 7.721C* with r(2) = 0.847, SE = 0.227, F = 27.657, p = 0.003) was derived to assess toxicological joint effects between p-nitrobenzaldehyde and cyanogenic toxicants.

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