title: Development of QSARs for predicting the joint effects between cyanogenic toxicants and aldehydes.
abstract: 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.
authors.affiliation: Key Laboratory of Tropical Marine Environmental Dynamics, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou 510301, People's Republic of China. lzhifen@yahoo.com
authors.forename: Zhifen
authors.initials: Z
authors.lastname: Lin
authors.forename: Kedong
authors.initials: K
authors.lastname: Yin
authors.forename: Ping
authors.initials: P
authors.lastname: Shi
authors.forename: Liansheng
authors.initials: L
authors.lastname: Wang
authors.forename: Hongxia
authors.initials: H
authors.lastname: Yu
mesh_terms: D000447:Aldehydes / Q000737:chemistry* / Q000633:toxicity*; D001573:Benzoin / Q000737:chemistry; D002264:Carboxylic Acids / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid; D003486:Cyanides / Q000737:chemistry* / Q000633:toxicity*; D004347:Drug Interactions; D005486:Flavin Mononucleotide / Q000737:chemistry; D006863:Hydrogen-Ion Concentration; D008823:Micelles; D015394:Molecular Structure; D009570:Nitriles / Q000737:chemistry; D009579:Nitrobenzoates / Q000737:chemistry / Q000633:toxicity; D010084:Oxidation-Reduction; D010100:Oxygen / Q000737:chemistry; D010776:Photobacterium / Q000187:drug effects; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000447:Aldehydes; D002264:Carboxylic Acids; D003486:Cyanides; D008823:Micelles; D009570:Nitriles; D009579:Nitrobenzoates; D005486:Flavin Mononucleotide; C000945:dicyanmethane; C008629:4-nitrobenzoic acid; D001573:Benzoin; D010100:Oxygen