Prediction of the toxicological joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum
Lin, ZF; Niu, XJ; Wu, C; Yin, KD; Cai, ZP; lzhifen@yahoo.com
2005
发表期刊QSAR & COMBINATORIAL SCIENCE
ISSN1611-020X
卷号24期号:3页码:354-363
摘要In this study, a general approach is proposed that predicts the toxicological effects, to Photobacterium phosphoreum, of cyanogenic toxicants in combination with aldehydes. Forty binary mixtures containing an aldehyde and a cyanogenic toxicant were examined. The observed results indicate that the toxicological joint effects are different (additive, synergistic, or antagonistic) from each other, and the differences depend on chemical-chemical interactions between the cyanogenic toxicants and the aldehydes. Analysis of the chemical-chemical interactions reveals that there are two characteristics of individual chemicals that contribute to the joint effects: one is the charge of the carbon atom in the -CHO group of aldehydes and the other is the charge of the carbon atom (C*) in the carbochain of cyanogenic toxicants. Based on these two contributors to toxicity, a quantitative structure-activity relationship (QSAR) model can be derived, namely M=0.367-0.811 sigma(p)-6.704 C* where r(2)=0.868, SE=0.232, F=121.769, P=0.000, M is the sum of toxic units; sigma(p) is the Hammett Constant and is used to evaluate the charge of the carbon atom in the -CHO of aldehydes; C* is the charge of the carbon atom in the carbochain of cyanogenic toxicants. Application of this model to the eight other related mixtures demonstrates the consistency between the predicted and observed toxicities, with r(2)=0.888, SE=0.223, F=45.562 at P=0.000. This prediction capability convinces us that the QSAR model provides a general approach to prediction of the joint toxicological joint effects of cyanogenic toxicants and aldehydes to Photobacterium phosphoreum.
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, Shanghai 200090, Peoples R China; S China Univ Technol, Sch Environm Sci & Engn, Guangzhou 510641, Peoples R China; Chinese Acad Sci, S China Sea Inst Oceanol, Dept Appl Marine Biol, Guangzhou 510301, Peoples R China
关键词The Toxicological Joint Effect Cyanogenic Toxicants Aldehydes Chemical-chemical Interaction Qsar Photobacterium Phosphoreum
学科领域Chemistry, Medicinal ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Pharmacology & Pharmacy
收录类别sci
资助项目LED
WOS记录号WOS:000228947600004
引用统计
文献类型期刊论文
条目标识符http://ir.scsio.ac.cn/handle/344004/5721
专题热带海洋环境国家重点实验室(LTO)
通讯作者lzhifen@yahoo.com
推荐引用方式
GB/T 7714
Lin, ZF,Niu, XJ,Wu, C,et al. Prediction of the toxicological joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum[J]. QSAR & COMBINATORIAL SCIENCE,2005,24(3):354-363.
APA Lin, ZF,Niu, XJ,Wu, C,Yin, KD,Cai, ZP,&lzhifen@yahoo.com.(2005).Prediction of the toxicological joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum.QSAR & COMBINATORIAL SCIENCE,24(3),354-363.
MLA Lin, ZF,et al."Prediction of the toxicological joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum".QSAR & COMBINATORIAL SCIENCE 24.3(2005):354-363.
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