Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

This study presents methods for prediction of thermodynamic properties required in development of models for drug skin permeation processes, such as drug solubilities and partition coefficients. For evaluation of these properties, ab initio models such as COSMO-SAC can assist in providing a thermodynamically consistent framework.

Recently, a model based on fluctuation theory (FST) of solutions for solid- and liquid-liquid equilibria data correlation has been developed. With a well-established methodology for generating reliable initial parameters used in parameter estimation, this model provides a simple framework for correlation and evaluation of existing data.