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Some Methodological Aspects of Modeling Solid Phase–Supercritical Fluid Equilibria

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Abstract

Thermodynamic modeling of the solubility of pharmaceuticals in supercritical fluids is necessary to optimize processes of extraction, purification, micronization, etc. By the example of the ternary systems CO2–ethanol–acetylsalicylic acid (ASA) and CO2–dimethyl sulfoxide (DMSO)–salbutamol sulfate, the work showed that such modeling can be made using simplified models based on the Peng–Robinson cubic equation of state. This equation was used to describe phase equilibria in the CO2–ethanol binary system at p = 0.1–12 MPa and T = 290–345 K, and the CO2–DMSO binary system at p = 0.5–18 MPa and T = 275–50 K. In the case of the ternary systems, data on the solubility of pharmaceuticals in mixed solvents were successfully approximated. ASA was characterized using the available experimental data at p = 7.5–35 MPa, T = 298–328 K, and x(C2H5OH) = 0 and 3 mol %. The solubility of salbutamol sulfate in a mixture of CO2 and DMSO was measured visually in a thermostated cell of constant volume at p = 8.6–21.7 MPa and T = 313–323 K. Although the constructed models describe phase equilibria, they do not agree with fluid density data, especially for the compositions rich in polar components. However, this does not prevent the cubic equations of state from using to describe the solubility of pharmaceuticals in fluid systems.

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ACKNOWLEDGMENTS

This work was carried out within the framework of the project “Chemical Thermodynamics and Theoretical Materials Science” (no. 121031300039-1).

Funding

This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.

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Authors and Affiliations

  1. Chemical Faculty, Lomonosov Moscow State University, 119991, Moscow, Russia

    A. L. Voskov, A. S. Ivanov, S. P. Loskutova & N. M. Konstantinova

  2. Faculty of Materials Science, Lomonosov Moscow State University, 119991, Moscow, Russia

    A. M. Demchenko

  3. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    A. M. Vorobei, M. O. Kostenko & O. O. Parenago

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  1. A. L. Voskov
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  2. A. M. Demchenko
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  3. A. S. Ivanov
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  4. S. P. Loskutova
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  5. N. M. Konstantinova
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  6. A. M. Vorobei
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Correspondence to A. L. Voskov.

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Translated by V. Glyanchenko

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Voskov, A.L., Demchenko, A.M., Ivanov, A.S. et al. Some Methodological Aspects of Modeling Solid Phase–Supercritical Fluid Equilibria. Russ. J. Phys. Chem. B 17, 1603–1618 (2023). https://doi.org/10.1134/S1990793123080055

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