Simulation of mesalazine solubility in the binary solvents at various temperatures

The present study aims are to develop general models based on Abraham solvation parameters and Hansen solubility parameters to predict mesalazine solubility in cosolvency systems at different temperatures. The Jouyban-Acree model as an accurate mathematical model is combined with physicochemical parameters of the Abraham solvation parameters and the Hansen solubility parameters to achieve the predictive cosolvency models. KAT-LSER model was also applied for the representation of mesalazine solubility data at 298.2 K. The applicability of the proposed methods was evaluated by calculating the overall mean relative deviations (MRDs %) values of the solubility data for mesalazine in 11 cosolvency systems and discussed. The trained models present a good estimation of the solubility behavior of mesalazine in various cosolvency systems, including aqueous and non-aqueous mixtures. The essential information presented by these models can be used in different stages of new drug and drug candidate discovery, development, and industrial procedures, so that they permit the scientist the choice the best solvent system for mesalazine with considering the fact that some solvents such as ethanol, propylene glycol, polyethylene glycols, N-methyl pyrrolidone, and carbitol are commonly used solvents in drug preparation procedure and other organic and volatile solvents are used in the extraction and purification step.@ 2022 Elsevier B.V. All rights reserved.

Automated summary

The present study aims to develop general models using Abraham solvation parameters and Hansen solubility parameters to predict mesalazine solubility in cosolvency systems at different temperatures. The applicability of the models was evaluated by calculating overall mean relative deviations (MRDs %) of solubility data for mesalazine in 11 cosolvency systems. The trained models demonstrated good estimation of the solubility behavior of mesalazine in various cosolvency systems.