Fish biotransformation rate constant (or half-life) QSARs

We have developed and published databases that have subsequently been used to develop and validate QSARs for predicting fish biotransformation half-lives from chemical structure. The first fish biotransformation half-life QSAR is included in the BCFBAF module of the U. S. EPA’s EPI Suite™ software package. Full details of the methods and validation statistics of the these QSARs are available:

– Arnot, J. A.; Meylan, W.; Tunkel, J.; Howard, P. H.; Mackay, D.; Bonnell, M.; Boethling, R. S. 2009. A quantitative structure-activity relationship for predicting metabolic biotransformation rates for organic chemicals in fish. Environ. Toxicol. Chem. 28, (6), 1168-1177. DOI: 10.1021/es4029414

Download BCFBAF here – U. S. EPA’s EPI Suite™ 

– Brown, T. N.; Arnot, J. A.; Wania, F. 2012. Iterative fragment selection: A group contribution approach to predicting fish biotransformation half-lives. Environ. Sci. Technol. 46, (15), 8253–8260. DOI: 10.1021/es301182a

– Papa, E.; van der Wal, L.; Arnot, J. A.; Gramatica, P., Metabolic biotransformation half-lives in fish: QSAR modelling and consensus analysis. Sci. Tot. Environ. 2014, 470–471, 1040–1046. DOI: 10.1016/j.scitotenv.2013.10.068

Download QSARINS at the University of Insubria

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