PBPK modelling on the Jaqpot web platform - a PAA-peg nanoparticles case study

Jaqpot is a computational platform developed by NTUA, that facilitates in silico modelling, by enabling the systematic production, collection, organization, validation, storage and sharing of predictive models, with emphasis on predictive toxicology. A particular type of models that can be hosted in the Jaqpot environment are the so called Physiologically-based pharmacokinetic (PBPK) models which are used for describing and predicting the biokinetics of chemicals and pharmaceutical drugs. PBPK modelling of Nanomaterials (NMs) is more challenging due to their complicated in vivo disposition properties compared to conventional chemicals. The scientific community has addressed this problem, mainly by augmenting the system of  differential equations for describing the concentration of NPs in different tissues and organs as a function of time. One such PBPK model has been developed by Li et al. (2014) for modelling the biokinetics of polyethylene glycol-coated polyacrylamide (PAA-peg) NPs in the rat. In this work we present the implementation of this PBPK model as a web service in the Jaqpot modelling platform. This development is part of the transnational access (TA) activities of the NanoCommons EU Horizon 2020 project, aiming to increase the visibility of the model and allow simulation and testing of different biodistribution scenarios by users.