Influence of excipients on solubility of oxcarbazepine: Modeling and prediction based on thermodynamic models

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-10-09 DOI:10.1016/j.fluid.2024.114251

Qinxi Fan , Mingdong Zhang , Yewei Ding , Alexey I. Victorov , Yuanhui Ji

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Abstract

In this work, the solubility of oxcarbazepine in polymers (PEG 6000, PEG 20,000, PVP K25, and PVP K30) and their aqueous solutions was investigated by experimental measurement and thermodynamic modeling. Firstly, the solubility of oxcarbazepine in water and polymers was modeled and the corresponding binary interaction parameters (oxcarbazepine + water and oxcarbazepine + polymer) were determined based on the experimental phase equilibrium data. Furthermore, the solubility of oxcarbazepine in the polymer aqueous solution (the mass ratios of polymers in water were 2 %, 4 %, and 6 %) was predicted by the solid-liquid equilibrium (SLE) coupled with the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT). It was observed that the predicted results agreed well with the experimental data, and the average relative deviation (ARD) was <7 %. In this study, the solubility of oxcarbazepine in polymer aqueous solution was successfully predicted through the SLE coupled with the PC-SAFT, which was expected to provide theoretical guidance for the selection of pharmaceutical excipients and the rational design of preparations.

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辅料对奥卡西平溶解度的影响：基于热力学模型的建模和预测

本研究通过实验测量和热力学建模研究了奥卡西平在聚合物（PEG 6000、PEG 20000、PVP K25 和 PVP K30）及其水溶液中的溶解度。首先建立了奥卡西平在水和聚合物中的溶解度模型，并根据实验相平衡数据确定了相应的二元相互作用参数（奥卡西平+水和奥卡西平+聚合物）。此外，还通过固液平衡（SLE）和扰动链统计关联流体理论（PC-SAFT）预测了奥卡西平在聚合物水溶液中的溶解度（聚合物在水中的质量比分别为 2%、4% 和 6%）。结果表明，预测结果与实验数据吻合良好，平均相对偏差（ARD）为 7%。本研究通过 SLE 结合 PC-SAFT 成功预测了奥卡西平在聚合物水溶液中的溶解度，有望为药用辅料的选择和制剂的合理设计提供理论指导。

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.