WP4 Structure activity and PBPK modeling

One of the focuses of this work package is to identify descriptors relevant for the experimentally determined toxicitity endpoints and suitable for modelling from the available data. For that purpose the expert knowledge as well as different “variable selection” statistical approaches will be used. The selected descriptors in addition to the experimentally determined physicochemical properties (size, surface area, solubility etc.) will be the starting point to develop Structure-Activity models using various statistical multivariate data analysis techniques. 

Regarding PBPK modelling the work will be divided in two stages:

1. In the first stage we will explore the possibility of formulating a simple compartment-based model to describe the biodistribution of NPs. Due to the limited amount of information available, only the salient features of partition between blood and different organ/tissues will be considered (i.e. small number of compartments). 

2. In a second stage we will employ computational fluid-particle dynamics to analyze  the behaviour of NPs in (i) the respiratory system and (ii) the cardiovascular system.   Lung deposition will be calculated by further developing/refining an available one-dimensional model, which permits to calculate the deposition in all generations of the lung. The mathematical model may provide significant insight into lung deposition of NPs because it accommodates all the important aerosol physical processes characterizing the dynamics of the inhaled NPs.

Work Package leader:
Christos Housiades (DEMOKRITOS)

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