Tutorial on modelling chromatographic surrogation of biological processes

Abstract

The accurate emulation of biological partition systems through physicochemical models is crucial in pharmacology,</p><p>toxicology, and environmental science for understanding the ADMET profiles of substances. Direct</p><p>experimentation on biological systems can be long, expensive, and ethically and practically challenging, so</p><p>developing reliable physicochemical models is essential. These models help predict compound behaviour in</p><p>organisms, reduce animal testing, and streamline drug discovery and risk assessment. Chromatographic systems</p><p>are of particular interest to mimic biological or environmental processes because of its versatility, as they provide</p><p>a large number of different partition systems only by changing the nature of the mobile and stationary or</p><p>pseudostationary phases. The effectiveness of any physicochemical system in emulating biological processes is</p><p>usually evaluated through empirical correlation with biological data. However, the characterization of physicochemical</p><p>and biological systems using a common model, such as Abraham’s solvation model, allows to identify</p><p>the best physicochemical systems to surrogate particular biological or environmental processes, only by comparison</p><p>of the system constants of the models. This tutorial demonstrates how to compare, predict, and improve</p><p>the efficiency of physicochemical systems to surrogate biological or environmental ones without the need for</p><p>previous empirical correlations. Skin permeation is presented as example of chromatographic surrogation and</p><p>case study.