文献类型：期刊文献

英文题名：Solubility measurement, correlation and molecular simulation of dabigatran etexilate mesylate polymorphs in five mono-solvents

作者：Yan, Yizhen[1];Li, Ang[1];Si, Zehao[1];Zhang, Xiangyang[1]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2020

卷号：314

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：;EI(收录号：20202808907773);WOS:【SCI-EXPANDED(收录号:WOS:000561905700101)】；

基金：This research was financially supported by the National Natural Science Foundation of China (NSFC, No. 21406071), the Open Project of State Key Laboratory of Chemical Engineering (SKL-ChE-16C03), and Hisun Co. Ltd.

语种：英文

外文关键词：Dabigatran etexilate mesylate; Solubility; Correlation; Molecular simulation

摘要：The solubility of dabigatran etexilate mesylate (DEM) Forms I, II, M, and Hemihydrate in pure water, methanol, ethanol, n-propanol, and n-butanol was determined by a dynamic method in the temperature range of 278.15-298.15 K under 0.1 MPa. The measured solubility data were then correlated by the modified Apelblat equation, lambda h equation, and van't Hoff equation, with the best fitting from the modified Apelblat equation. It is found that the dissolution process of DEM is endothermic, entropy-driven, and non-spontaneous by calculating the thermodynamic properties. Further, the molecular simulation was used to investigate the interaction between solute and solvent molecules. The results show that the absolute value of the solvation free energy of DEM is positively correlated with the experimental solubility. (C) 2020 Elsevier B.V. All rights reserved.