Uncovering the solid-liquid equilibrium behavior of 6-Chloronicotinic acid in eleven pure solvents by thermodynamic analysis and molecular dynamic simulation

Guo, Zhenxiao; Lin, Jiawei; Shi, Peng; Ma, Yiming; Bao, Ying

doi:10.1016/j.molliq.2021.115757

Cited by 15 publications

(1 citation statement)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The intermolecular interactions present in solution are recognized as having a decisive influence on the solubility. Most studies have investigated intermolecular interactions in solution by RDF analysis, Hirshfeld surface analysis, KAT-LSER model, Hansen solubility parameters, or activity coefficient analysis. − However, none of these analytical methods can visualize the percentage of the influence of different kinds of intermolecular interactions on solubility. Therefore, it is necessary to obtain a method that can quantify the intermolecular interactions in solution during the dissolution process.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Intermolecular Interactions on the Dissolution Property of Aripiprazole

Zheng,

Huang,

Gao

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

The measurement and prediction of solubilities of active pharmaceutical ingredients are crucial in the development of polymorphism and the crystallization process. In this work, the solubilities of aripiprazole (APZ) in 11 pure solvents were measured and correlated over the temperature range 293.15−333.15 K. It was found that in all studied solvents, the solubility of APZ increased with the increasing temperature throughout the entire investigated temperature range. In addition, the mixing and dissolution thermodynamic properties of APZ in 11 pure solvents were also calculated. The calculation results indicated that both the mixing and the dissolution processes of APZ are spontaneous. Moreover, the intermolecular interactions in APZ solutions were investigated by molecular surface electrostatic potential analysis, independent gradient model based on Hirshfeld partition analysis, and molecular dynamics simulations. The results showed that the van der Waals interactions had a significantly greater effect on the dissolution process of APZ than did the hydrogen bond interactions. The solubility of APZ was controlled by a combination of the relative magnitude of the newly formed solute−solvent intermolecular interactions and the solvent−solvent intermolecular interactions that were disrupted due to the addition of solute. Finally, a physical quantity, dissolution-driven energy (E dis-driven ), was proposed to predict the APZ dissolution tendency in different pure solvents, which was able to characterize the solubility orders of APZ in different pure solvents almost perfectly.

show abstract