Development of QSARs for Predicting the Joint Effects between Cyanogenic Toxicants and Aldehydes
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- 作者：Zhifen Lin ; Kedong Yin ; Ping Shi ; Liansheng Wang ; and Hongxia Yu
- 刊名：Chemical Research in Toxicology
- 出版年：2003
- 出版时间：October 2003
- 年：2003
- 卷：16
- 期：10
- 页码：1365 - 1371
- 全文大小：119K
- 年卷期：v.16,no.10(October 2003)
- ISSN：1520-5010
文摘
Quantitative structure-activity relationship (QSAR) approaches are proposed in this studyto predict the joint effects of mixture toxicity. The initial investigation studies the joint effectsbetween cyanogenic toxicants and aldehydes to Photobacterium phosphoreum. Joint effectsare found to result from the formation of a carbanion intermediate produced through thechemical interactions between cyanogenic toxicants and aldehydes. Further research indicatesthat the formation of carbanion intermediate is highly correlated with not only the charge ofthe carbon atom in the -CHO of aldehydes but also the charge of the carbon atom (C*) in thecarbochain of cyanogenic toxicants. The charge of the carbon atom in the -CHO of aldehydesis quantified by using the Hammett constant (
p), and then, p-based QSAR models are proposedto describe the relationships between the joint effects and the chemical structures of thealdehydes. 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 thechemical structures of cyanogenic toxicants.
p), and then, p-based QSAR models are proposedto describe the relationships between the joint effects and the chemical structures of thealdehydes. 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 thechemical structures of cyanogenic toxicants.