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dc.contributor.authorZhifen, Lin
dc.contributor.authorXiaojun, Niu
dc.contributor.authorChunde, Wu
dc.contributor.authorYin, Kedong
dc.contributor.authorZeping, Cai
dc.date.accessioned2017-05-03T16:56:08Z
dc.date.available2017-05-03T16:56:08Z
dc.date.issued2005
dc.date.modified2009-09-23T02:38:35Z
dc.identifier.issn1611020X
dc.identifier.doi10.1002/qsar.200430882
dc.identifier.urihttp://hdl.handle.net/10072/22687
dc.description.abstractIn 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- 0.811sp-6.704 C* where r2=0.868, SE=0.232, F=121.769, P=0.000, M is the sum of toxic units; sp 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 r2=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.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.languageEnglish
dc.language.isoeng
dc.publisherWiley - V C H Verlag GmbH & Co. KGaA
dc.publisher.placeGermany
dc.publisher.urihttps://onlinelibrary.wiley.com/doi/10.1002/qsar.200430882
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom354
dc.relation.ispartofpageto363
dc.relation.ispartofissue3
dc.relation.ispartofjournalQSAR and Combinatorial Science
dc.relation.ispartofvolume24
dc.rights.retentionY
dc.subject.fieldofresearchMedicinal and Biomolecular Chemistry not elsewhere classified
dc.subject.fieldofresearchMedicinal and Biomolecular Chemistry
dc.subject.fieldofresearchTheoretical and Computational Chemistry
dc.subject.fieldofresearchBiochemistry and Cell Biology
dc.subject.fieldofresearchcode030499
dc.subject.fieldofresearchcode0304
dc.subject.fieldofresearchcode0307
dc.subject.fieldofresearchcode0601
dc.titlePrediction of the toxicological joint effects between cyanogenic toxicants and aldehydes to Photobacterium phosphoreum
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
gro.rights.copyright© 2005 John Wiley & Sons, Ltd. Self-archiving of the author-manuscript version is not yet supported by this publisher. Please refer to the journal link for access to the definitive, published version or contact the author for more information.
gro.date.issued2005
gro.hasfulltextNo Full Text
gro.griffith.authorYin, Kedong


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