Spec. Issue 2006 - Article Summary

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Integration of PBPK and reaction network modelling: Predictive xenobiotic metabolomics

Raymond S. H. Yang1, Arthur N. Mayeno1, Kai H. Liao1,2, Kenneth F. Reardon1,2 and Brad Reisfeld1,2
1Quantitative and Computational Toxicology Group, 1Department of Environmental and Radiological Health Sciences and
2Department of Chemical and Biological Engineering, Colorado State University, Fort Collins, CO, USA

Our research group has aimed to integrate computational modelling with in vitro and in vivo experimentation towards the advancement of chemical mixture toxicology while minimising animal use. In the case of complex chemical mixtures and their interactions, the computer-assisted approach of Biochemical Reaction Network Modelling offers a ray of hope. The possible linkage between this novel computational methodology and physiologically-based pharmacokinetic (PBPK) modelling could result in a multi-scale computer simulation platform capable of predicting complex pathway interactions and metabolite concentrations at the molecular level up to tissue and organ concentrations at the whole organism level.

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