Human Biotransformation and Total Elimination Half-life QSARs (IFS)

The whole body, total elimination half-life (HLT) and the whole body, primary biotransformation half-life (HLB) are key parameters determining the extent of bioaccumulation, biological concentration, and risk from chemical exposure. We have developed and published HLT and HLB databases that have subsequently been used to develop and validate QSARs for predicting HLB and HLT from chemical structure. Full details of the methods and validation statistics of the these QSARs are available:

– Arnot, J. A.; Brown, T. N.; Wania, F. 2014. Estimating screening-level organic chemical half-lives in humans. Environ. Sci. Technol. 48, (1), 723–730. DOI: 10.1021/es4029414

– Papa, E.; Sangion, A.; Arnot, J.A.; Gramatica, P. 2018. Development of human biotransformation QSARs and application for PBT assessment refinement. Food. Chem. Toxicol. 112:535-543. DOI: 10.1016/j.fct.2017.04.016

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