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
项目归属:
LED
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.
Lin, ZF; Yin, KD; Shi, P; Wang, LS; Yu, HX.Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes,CHEMICAL RESEARCH IN TOXICOLOGY,2003,16(10):1365-1371
