Solubility Behavior of Baloxavir Marboxil in 13 Pure Solvents: Combined Experimental Measurement and Molecular Simulation Analysis

IF 2.4 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical & Engineering Data Pub Date : 2026-10-08 Epub Date: 2026-09-18 DOI:10.1021/acs.jced.6c00387

Xin-Yu Sun, Ping Xu, Yi-Tong Yin, Ru-Xue Wang, Zhen-Guo Gao, Fu-Min Xue, He-Mei Yin

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引用次数: 0

Abstract

This study was designed to determine the solubility of Baloxavir marboxil (BXM) in 13 solvents (i.e., water, methanol, ethanol, n-propanol, i-propanol, i-butanol, s-butanol, n-pentanol, i-pentanol, acetone, ethyl formate, ethyl acetate, pentyl acetate) by high-performance liquid chromatography (HPLC) over the temperature range of 283.15 to 323.15 K, so as to investigate its solid–liquid equilibrium behavior. Among all experimental solvents, BXM has the highest solubility in acetone and the lowest solubility in water. The solubility of BXM in all solvents increases with increasing temperature. Based on the solid–liquid equilibrium theory, the modified Apelblat, λh, and Yaws thermodynamic models were used to fit the experimental solubility data. Among the 13 pure solvents, the modified Apelblat model showed a slightly better fit to the experimental data than the other two models, with a relative average deviation (RAD) of 1.46 × 10^–2 and a root mean square deviation (RMSD) of 9.30 × 10^–6. Finally, the solubility of BXM was predicted via molecular simulation, which unravels the influencing mechanism of solute and solvent intermolecular interactions and solvation effects on the dissolution process. The solubility data of BXM will provide theoretical guidance for the design and optimization of crystallization processes.

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Baloxavir Marboxil在13种纯溶剂中的溶解度行为：实验测量与分子模拟分析相结合

本研究采用高效液相色谱法（HPLC）测定了baloxavirmarboxil （BXM）在水、甲醇、乙醇、正丙醇、i-丙醇、i-丁醇、s-丁醇、正戊醇、i-戊醇、丙酮、甲酸乙酯、乙酸乙酯、乙酸戊酯等13种溶剂中的溶解度，温度范围为283.15 ~ 323.15 K，考察了其固液平衡行为。在所有实验溶剂中，BXM在丙酮中的溶解度最高，在水中的溶解度最低。BXM在所有溶剂中的溶解度随温度升高而增加。基于固液平衡理论，采用改进的Apelblat、λh和Yaws热力学模型拟合实验溶解度数据。在13种纯溶剂中，改进的Apelblat模型与实验数据的拟合效果略好于其他两种模型，相对平均偏差（RAD）为1.46 × 10-2，均方根偏差（RMSD）为9.30× 10-6。最后，通过分子模拟预测了BXM的溶解度，揭示了溶质和溶剂分子间相互作用以及溶剂效应对溶解过程的影响机理。BXM的溶解度数据将为结晶工艺的设计和优化提供理论指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical & Engineering Data 工程技术-工程：化工

CiteScore

5.20

自引率

19.20%

发文量

324

审稿时长

2.2 months

期刊介绍： The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.