Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes
Lin, ZF; Yin, KD; Shi, P; Wang, LS; Yu, HX
2003
发表期刊CHEMICAL RESEARCH IN TOXICOLOGY
ISSN0893-228X
卷号16期号:10页码:1365-1371
摘要Quantitative structure-activity relationship (QSAR) approaches are proposed in this study to predict the joint effects of mixture toxicity. The initial investigation studies the joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum. Joint effects are found to result from the formation of a carbanion intermediate produced through the chemical interactions between cyanogenic toxicants and aldehydes. Further research indicates that the formation of carbanion intermediate is highly correlated with not only the charge of the carbon atom in the -CHO of aldehydes but also the charge of the carbon atom (C*) in the carbochain of cyanogenic toxicants. The charge of the carbon atom in the -CHO of aldehydes is quantified by using the Hammett constant (sigma(p)), and then, sigma(p)-based QSAR models are proposed to describe the relationships between the joint effects and the chemical structures of the aldehydes. By using the charge of carbon atom (C*) in the carbochain of cyanogenic toxicants, another QSAR model is proposed to describe the relationship between the joint effects and the chemical structures of 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; State Key Lab Pollut Control & Resources Reuse, Sch Environm, Nanjing 210093, Peoples R China; Natl Key Res Stn Trop Marine Biol, Sanya 572000, Peoples R China
学科领域Chemistry, Medicinal ; Chemistry, Multidisciplinary ; Toxicology
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收录类别sci
资助项目LED
WOS记录号WOS:000186103200019
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被引频次:15[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/344004/5541
专题热带海洋环境国家重点实验室(LTO)
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Lin, ZF,Yin, KD,Shi, P,et al. Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes[J]. CHEMICAL RESEARCH IN TOXICOLOGY,2003,16(10):1365-1371.
APA Lin, ZF,Yin, KD,Shi, P,Wang, LS,&Yu, HX.(2003).Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes.CHEMICAL RESEARCH IN TOXICOLOGY,16(10),1365-1371.
MLA Lin, ZF,et al."Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes".CHEMICAL RESEARCH IN TOXICOLOGY 16.10(2003):1365-1371.
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