Acute toxicity and quantitative structure-activity relationships of alpha-branched phenylsulfonyl acetates to Daphnia magna. 2003

Xinhui Liu, and Bin Wang, and Zhi Huang, and Shuokui Han, and Liansheng Wang
Institute of Environmental Sciences, Beijing Normal University, Beijing 100875, PR China. lxh065@yahoo.com

The acute toxicity (48 h-EC50, microM) of 20 alpha-substituted phenylsulfonyl acetates was measured using Daphnia magna with a static method. On the basis of physicochemical parameters (octanol/water partition coefficient logK(ow) and aqueous solubility logS(w)), the theoretical linear solvation energy relationships (TLSER) and Charge model descriptors, QSARs were calculated for the immobilization of D. magna. For the models with the physicochemical parameters logK(ow) and logS(w), the low squared correlation coefficients indicate that hydrophobicity plays a dominant role on the toxicity and hydrophobicity is not the only factor that influences the activity of the compounds. For the TLSER model and the Charge model, the great squared correlation coefficients suggest that the models have good predictive capability. The higher activity of the compounds can be explained with the disruption of van der Waals interactions between lipid and/or protein compounds within the membrane and the possibility of the compounds to form hydrogen bonds with the receptor molecules. The models may more completely illustrate the toxicity mechanisms.

UI MeSH Term Description Entries
D003621 Daphnia A diverse genus of minute freshwater CRUSTACEA, of the suborder CLADOCERA. They are a major food source for both young and adult freshwater fish. Daphnias
D000818 Animals Unicellular or multicellular, heterotrophic organisms, that have sensation and the power of voluntary movement. Under the older five kingdom paradigm, Animalia was one of the kingdoms. Under the modern three domain model, Animalia represents one of the many groups in the domain EUKARYOTA. Animal,Metazoa,Animalia
D013450 Sulfones Sulfone
D014874 Water Pollutants, Chemical Chemical compounds which pollute the water of rivers, streams, lakes, the sea, reservoirs, or other bodies of water. Chemical Water Pollutants,Landfill Leachate,Leachate, Landfill,Pollutants, Chemical Water
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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