Thermodynamic modeling of anticancer drugs solubilities in supercritical CO2 using the PC-SAFT equation of state

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-08-12 DOI:10.1016/j.fluid.2024.114202

Cong Zhang , Ying Sun , Haoran Ning , Li Zhang , Reza Shahriari

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Abstract

In this research, the solubility of anticancer drugs in the supercritical CO₂ is modeled using the PC-SAFT equation of state (EoS). Ten anticancer drugs containing Empagliflozin, Sorafenib tosylate, Verapamil, Sodium valproate, Aprepitant, Sunitinib malate, Tamsulosin, Imatinib mesylate, Capecitabine, and Docetaxel are studied to evaluate the model performance. For each component, three temperature-independent model parameters are optimized by the experimental solubility data. The CO₂ is modeled as associative molecules with four associating sites and four association sites are considered on anticancer molecules. Therefore, the cross-association between anticancer and CO₂ molecules is considered. The average ARD, RMSE, and AAD values of the PC-SAFT EoS for the aforementioned anticancer drugs are obtained 11.45 %, 0.067, and 0.00026 %, respectively. The PC-SAFT EoS results are compared to various types of cubic EoSs and semi-empirical models. The results show that the PC-SAFT EoS with three model parameters can be used as a robust and efficient thermodynamic model to calculate the solubility of complex molecules in supercritical CO₂ up to high pressures and temperatures.

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利用 PC-SAFT 状态方程建立超临界二氧化碳中抗癌药物溶解度的热力学模型

本研究采用 PC-SAFT 状态方程（EoS）模拟了抗癌药物在超临界二氧化碳中的溶解度。研究了十种抗癌药物，包括恩格列净（Empagliflozin）、索拉非尼（Sorafenib tosylate）、维拉帕米（Verapamil）、丙戊酸钠（Sodium valproate）、阿瑞匹坦（Aprepitant）、苹果酸舒尼替尼（Sunitinib malate）、坦索罗辛（Tamsulosin）、甲磺酸伊马替尼（Imatinib mesylate）、卡培他滨（Capecitabine）和多西他赛（Docetaxel），以评估模型性能。根据实验溶解度数据，对每种成分的三个与温度无关的模型参数进行了优化。二氧化碳被模拟为具有四个结合位点的结合分子，而抗癌分子上有四个结合位点。因此，考虑了抗癌分子与 CO2 分子之间的交叉结合。上述抗癌药物的 PC-SAFT EoS 平均 ARD、RMSE 和 AAD 值分别为 11.45%、0.067 和 0.00026%。PC-SAFT EoS 结果与各种类型的立方 EoS 和半经验模型进行了比较。结果表明，具有三个模型参数的 PC-SAFT EoS 可以作为一种稳健高效的热力学模型，用于计算复杂分子在超临界二氧化碳中的溶解度，最高可达高压和高温。

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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.