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学科主题: Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications; Environmental Sciences; Mathematical & Computational Biology; Toxicology
题名: Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects
作者: Lin, Z ; Wei, D ; Wang, X ; Yin, K ; Zhao, D
通讯作者: lzhifen@yahoo.com
关键词: mixture toxicity ; chemical-chemical interaction ; toxicological joint effect ; cyanogenic toxicants ; aldehydes
刊名: SAR AND QSAR IN ENVIRONMENTAL RESEARCH
发表日期: 2004
卷: 15, 期:2, 页:127-138
收录类别: sci
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
项目归属: LED
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.
原文出处: 查看原文
WOS记录号: WOS:000220848100004
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内容类型: 期刊论文
URI标识: http://ir.scsio.ac.cn/handle/344004/5645
Appears in Collections:热带海洋环境动力实验室(LTO)_期刊论文

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Lin, Z; Wei, D; Wang, X; Yin, K; Zhao, D.Chemical-chemical interaction between cyanogenic toxicants and aldehydes: A mechanism-based QSAR approach to assess toxicological joint effects,SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2004,15(2):127-138
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