UNIFAC and Wilson models to correlate solubility of pharmaceutical compounds in supercritical carbon dioxide

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-08-02 DOI:10.1016/j.fluid.2024.114191

Vikram Ramalingam, Chandrasekhar Garlapati

引用次数: 0

Abstract

New thermodynamic correlations were proposed for the solubility of pharmaceutical compounds in supercritical carbon dioxide based on the solid-liquid equilibrium model. The activity coefficient models proposed in the study were based on Universal quasi-chemical Functional Group Activity Coefficient and Wilson models. The pharmaceutical drug compounds used in this study belong to anticancer, antibiotics, anti-androgenic, non-steroidal anti-inflammatory drugs, anti-prostatic tumour drugs and antiemetic drugs. The correlating ability of the proposed models was discussed in terms of various statistical parameters. Further, the proposed model results were compared with six existing solid-fluid equilibrium model results. It was found that the newly proposed models were more promising than those of existing solid-fluid equilibrium models. The correlating ability of the proposed models was discussed in terms of various statistical parameters.

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用于关联药物化合物在超临界二氧化碳中溶解度的 UNIFAC 和 Wilson 模型

根据固液平衡模型，为药物化合物在超临界二氧化碳中的溶解度提出了新的热力学相关性。研究中提出的活性系数模型基于通用准化学官能团活性系数和威尔逊模型。本研究使用的药物化合物属于抗癌药、抗生素、抗雄激素药、非甾体抗炎药、抗前列腺肿瘤药和止吐药。从各种统计参数的角度讨论了所提模型的相关能力。此外，还将提出的模型结果与现有的六个固液平衡模型结果进行了比较。结果发现，新提出的模型比现有的固液平衡模型更有前途。从各种统计参数的角度讨论了所提模型的相关能力。

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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.