Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes
Author(s)
Lin, Zhifen
Yin, Kedong
Shi, Ping
Wang, Liansheng
Yu, Hongxia
Griffith University Author(s)
Year published
2003
Metadata
Show full item recordAbstract
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 ...
View more >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 (sp), and then, sp-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.
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View more >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 (sp), and then, sp-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.
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Journal Title
Chemical Research in Toxicology
Volume
16
Issue
10
Publisher URI
Copyright Statement
© 2003 American Chemical Society. Self-archiving of the author-manuscript version is not yet supported by this publisher. The contents of this journal can be freely accessed online via the ACS web page [? months] after publication. Use hypertext link above to access the ACS website.
Subject
Inorganic Chemistry
Medicinal and Biomolecular Chemistry
Organic Chemistry