Complex factors in hydrocarbon/water, soil/water and fish/water partitioning

A structure-activity relationship model for prediction of contact allergenic potential of chemicals had previously been developed. The model had been shown to be able to classify known allergens and nonallergens using data on physicochemical and reactivity parameters of functional groups by discriminant two-value multiple regression analysis. To investigate the model, six selected chemicals which had not been previously investigated for allergenicity were studied with both the model and a murine local lymph-node assay. The same compounds were predicted to be allergens (3-bromo-2-coumaranone, 1-nitrocyclohexene and alpha-acryloyloxy-beta, beta-dimethyl-beta-butyrolactone) and nonallergens (1-carbethoxy-4-piperidone, 6,7-dimethoxy-2-tetralone and 9-acetylanthracene) by both the model and the local lymph-node assay.

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Prediction adsorption coefficients (KOC) for aromatic compounds by HPLC retention factors (K′)

Hong

Wang

Han

et al. 1996

Chemosphere

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Complex factors in hydrocarbon/water, soil/water and fish/water partitioning

Cited by 11 publications

References 26 publications

Molecular properties as descriptors of octanol-water partition coefficients of herbicides

Molecular properties as descriptors of octanol-water partition coefficients of herbicides

A local lymph-node assay validation study of a structure-activity relationship model for contact allergens

Prediction adsorption coefficients (KOC) for aromatic compounds by HPLC retention factors (K′)

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