Estimating the solubility of salsalate in supercritical CO2 via PC-SAFT modeling using its experimental solubility data in organic solvents
Estimating the solubility of salsalate in supercritical CO2 via PC-SAFT modeling using its experimental solubility data in organic solvents
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DOI：
10.1016/j.supflu.2022.105725
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发表时间：
2022-08-27
影响因子：
3.9
通讯作者：
Takishima, Shigeki
中科院分区：
文献类型：
--
作者：
Azim, Mahmoud Magdy;Ushiki, Ikuo;Takishima, Shigeki
在这项工作中，研究了一种方法来估计双水杨酯，非甾体抗炎药的活性药物成分，在超临界CO2（scCO（2））中使用其在有机溶剂中的溶解度的实验数据和扰动链统计缔合流体理论（PC-SAFT）为基础的建模。这种类型的建模比传统的半经验相关模型和非线性状态方程更具预测性。通过拟合新测得的双水杨酯在有机溶剂中的溶解度数据，确定了双水杨酯的PC-SAFT纯组分参数。然后将由此获得的PC-SAFT参数应用于估计双水杨酯在scCO（2）中的溶解度。这种方法可以充分再现的等温和等压溶解度的双水杨酸在scCO 2在很宽的温度和压力范围内的实验值，即使当二元相互作用参数（k（ij））设置为零。
In this work, a methodology was studied for estimating the solubility of salsalate, an active pharmaceutical ingredient of non-steroidal anti-inflammatory drugs, in supercritical CO2 (scCO(2)) using the experimental data of its solubility in organic solvents and perturbed-chain statistical associating fluid theory (PC-SAFT)-based modeling. This type of modeling is more predictive than conventional semi-empirical correlation models and cubic-type equations of state. The PC-SAFT pure-component parameters of salsalate were determined by fitting its solubility data in organic solvents, which were newly measured in this work. The PC-SAFT parameters obtained thus were then applied to estimate the solubility of salsalate in scCO(2). This approach can adequately reproduce the experimental values of the isothermal and isobaric solubilities of salsalate in scCO2 over a wide range of temperatures and pressures even when the binary interaction parameter (k(ij)) is set to zero.