Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects
Lin, Z; Wei, D; Wang, X; Yin, K; Zhao, D; lzhifen@yahoo.com
2004
发表期刊SAR AND QSAR IN ENVIRONMENTAL RESEARCH
ISSN1062-936X
卷号15期号:2页码:127-138
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.
部门归属Chinese Acad Sci, S China Sea Inst Oceanol, Key Lab Trop Marine Environm Dynam, Guangzhou 510301, Peoples R China; Chinese Acad Fishery Sci, E China Sea Fisheries Res Inst, Key Lab Marine & Estuarine Fisheries, Minist Agr, Shanghai 200090, Peoples R China; Yokohama Natl Univ, Grad Sch Environm & Informat Sci, Hodogaya Ku, Yokohama, Kanagawa 2408501, Japan; Nanjing Univ, Sch Environm, State Key Lab Pollut Control & Resources Reuse, Nanjing 210093, Peoples R China
关键词Mixture Toxicity Chemical-chemical Interaction Toxicological Joint Effect Cyanogenic Toxicants Aldehydes
学科领域Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology
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收录类别sci
资助项目LED
WOS记录号WOS:000220848100004
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.scsio.ac.cn/handle/344004/5645
专题热带海洋环境国家重点实验室(LTO)
通讯作者lzhifen@yahoo.com
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GB/T 7714
Lin, Z,Wei, D,Wang, X,et al. Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2004,15(2):127-138.
APA Lin, Z,Wei, D,Wang, X,Yin, K,Zhao, D,&lzhifen@yahoo.com.(2004).Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,15(2),127-138.
MLA Lin, Z,et al."Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 15.2(2004):127-138.
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