Modeling the solubility of non-steroidal anti-inflammatory drugs (ibuprofen and ketoprofen) in supercritical CO2 using PC-SAFT
Modeling the solubility of non-steroidal anti-inflammatory drugs (ibuprofen and ketoprofen) in supercritical CO2 using PC-SAFT
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DOI：
10.1016/j.supflu.2022.105626
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发表时间：
2022-05-10
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
采用扰动链统计缔合流体理论（PC-SAFT）研究了两种非甾体抗炎药（NSAIDs）布洛芬和酮洛芬在超临界CO2（scCO（2））中的溶解度。将API的三个PCSAFT纯组分参数值调整为在有机溶剂中的溶解度，并进行测定。然后应用这些参数估计API在scCO中的溶解度（2）。即使将kiji（二元相互作用参数）设置为零，PC-SAFT溶解度计算在很宽的压力范围内几乎重现了实验值。此外，使用广义kij，通过PC-SAFT成功地描述了scCO（2）的等压溶解度。
A method to estimate the solubilities of two non-steroidal anti-inflammatory drugs (NSAIDs), ibuprofen and ketoprofen, as active pharmaceutical ingredients (APIs) in supercritical CO2 (scCO(2)), was examined using perturbed-chain statistical associating fluid theory (PC-SAFT), which is more predictive than conventional methods that use cubic-type equations of state and semi-empirical correlation models. The values of the three PCSAFT pure-component parameters of the API were adjusted to the solubility in organic solvents and determined. These parameters were then applied to estimate the solubility of the API in scCO(2). The PC-SAFT solubility calculations almost reproduced the experimental values over a wide pressure range, even when kij (the binary interaction parameter) was set to zero. Furthermore, the isobaric solubility of scCO(2) was successfully described by PC-SAFT using the generalized kij.