Thermodynamic modeling and solubility assessment of oxycodone hydrochloride in supercritical CO2: Semi-empirical, EoSs models and machine learning algorithms

Case Studies in Thermal Engineering, Год журнала: 2024, Номер 55, С. 104146 - 104146

Опубликована: Фев. 17, 2024

In this study, the solubility of oxycodone hydrochloride (OXH) in supercritical carbon dioxide (SC–CO2) was investigated at various conditions, temperature (308–338 K) and pressure (120–270 bar), for first time. The ranged from 0.007 to 0.109 g/L, corresponding mole fractions ranging 0.051 × 10−5 0.699 10−5. Three different model groups were used analyze experimental data. group comprised seven semi-empirical models, with 3–6 adjustable parameters. These models include Sparks, Sodeifian 1 2, Bian, Jouyban, Gordillo Jafari-Nejad. second employed two state equations, namely Peng-Robinson (PR) Soave-Redlich-Kwong (SRK) van der Waals mixing rule. average absolute relative deviation percentage (AARD%) 9.73 10.63 PR SRK, respectively. third utilized four machine learning algorithms including DNN, RF, MLP DTs respective R2 values 0.992, 0.980, 0.964 0.961, All exhibited satisfactory agreement Finally, enthalpies vaporization (79.71 kJ/mol) solvation (−19.25 calculated

Язык: Английский

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Determination of Regorafenib monohydrate (colorectal anticancer drug) solubility in supercritical CO2: Experimental and thermodynamic modeling

Heliyon, Год журнала: 2024, Номер 10(8), С. e29049 - e29049

Опубликована: Апрель 1, 2024

In this study, the solubilities of

Язык: Английский

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Binary and ternary approach of solubility of Rivaroxaban for preparation of developed nano drug using supercritical fluid

Arabian Journal of Chemistry, Год журнала: 2024, Номер 17(4), С. 105707 - 105707

Опубликована: Март 6, 2024

This study addressed the solubility of Rivaroxaban in supercritical carbon dioxide at a temperature range 308–338 K and pressure 12–30 MPa with without Co-solvent binary ternary systems. The impact ethanol was also examined. Furthermore, examined systems were modeled using semi-empirical approaches once tentative data determined. ranged based on mole fraction from 1.0×10-6 to 2.57×10-5 1.9×10-5 2.02×10-4, respectively. Based results, use can greatly boost Rivaroxaban. highest effect Rivaroxaban-Ethanol-CO2 mixture observed 18.73 (338 12 MPa). empirical models effectively fit values analyzed materials by AARD% Radj for approaches. Jouyban et al. (AARD%=7.40 = 0.993) model system Garlapati-Madras (AARD%=6.16 0.991) Sodeifian-Sajadian (AARD%=6.13 0.979) Soltani-Mazloumi (AARD%=6.89 0.987) are most accurate models.

Язык: Английский

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Solubility Measurement and Correlation of Alprazolam in Carbon Dioxide with/without Ethanol at Temperatures from 308 to 338 K and Pressures from 120 to 300 bar

Journal of Chemical & Engineering Data, Год журнала: 2024, Номер 69(4), С. 1718 - 1730

Опубликована: Март 28, 2024

This research investigated the solubility of alprazolam in supercritical carbon dioxide (scCO2) with addition ethanol as a cosolvent. The was examined at various pressures (ranging from 120 to 300 bar) and temperatures 308 338 K). scCO2 ranged 0.027 × 10–4 0.632 10–4. When used cosolvent, increased range 0.157 1.660 (with 1 mol % ethanol) 0.449 3.167 3 ethanol). Under specified operating parameters, highest achieved ternary system bar K. 16.63 times higher than when using pure under same circumstances. Several semiempirical correlations were compute dioxide. These models yielded similar average absolute relative deviations ranging 7.0 8.40%. findings demonstrated superiority Kumar–Johnston model binary systems an deviation 7.0%) Garlapati–Madras 6.19%) compared alternative models.

Язык: Английский

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Determination of 5-fluorouracil anticancer drug solubility in supercritical CO2using semi-empirical and machine learning models

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Фев. 7, 2025

In order to provide the facilities design supercritical fluid (SCF) processes for micro or nanosizing of solid solute compounds such as drugs, it is essential obtain their solubility in green solvents like pressurized CO2. This important role first stage assessing each SCF technology. A statistical method was developed time and employed determine 5-fluorouracil (5-Fu) solubility. The measurements were performed at different pressures (120-270 bar) temperatures (308-338 K) through UV-vis spectrophotometry, time. obtained between 0.0024 0.0176 g/L. 5-Fu mole fraction constant temperature, increases with an increase pressure. Whereas, a crossover point has been seen. Three models approaches applied correlate model experimental data set: (i) seven density-based models, (ii) PR equations state (vdW2 mixing rule), (iii) machine learning-based namely non-linear regressions, Random Forest, Gradient Boosting, Decision Tree, Kernel Ridge. All tested successfully within acceptable accuracy. Meanwhile, empirical suggested by Sodeifian 2, superior lowest AARD% (AARD = 4.12%). Finally, total, solvation, vaporization enthalpies drug/Sc-CO2 binary system determined using semi-empirical correlations,

Язык: Английский

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Solubility of gemcitabine (an anticancer drug) in supercritical carbon dioxide green solvent: Experimental measurement and thermodynamic modeling

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Фев. 6, 2025

In order to develop supercritical fluid (SCF) processes for the micro or nanosizing of solid solute components, such as pharmaceuticals, it is essential assess their solubility in solvents including carbon dioxide (SC–CO2). This crucial step fundamental choosing and evaluating SCF technology. A statistical method was developed used determine gemcitabine SC-CO2. The measurements at various pressures temperatures were conducted using UV–vis analysis. Two model types correlate data: semi-empirical (with 3–6 parameters) equation state (EoS) models. SC-CO2 a static 308–338 K 120–270 bar measured modeled first time. Solubility ranged from 0.1274 × 10− 5 1.8128 mole fraction 0.00295 0.08489 kg/L. PR EoS performed best 308 with an AARD 12.58%, SRK excelled 318–338 AARDs between 12.93 15.68%. Application Joback (AARD 12.04–27.13%) COSMO-RS 18.68–31.28%) models also compared. Bian et al. showed fit among density-based 16.62%.

Язык: Английский

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Solubility of pazopanib hydrochloride (PZH, anticancer drug) in supercritical CO2: Experimental and thermodynamic modeling

The Journal of Supercritical Fluids, Год журнала: 2022, Номер 190, С. 105759 - 105759

Опубликована: Сен. 29, 2022

Язык: Английский

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CO2 utilization as gas antisolvent for the pharmaceutical micro and nanoparticle production: A review

Arabian Journal of Chemistry, Год журнала: 2022, Номер 15(10), С. 104164 - 104164

Опубликована: Авг. 3, 2022

A reduction in particle size improves the solubility and bioavailability of pharmaceuticals. The traditional methods utilized this regard are associated with problems so use supercritical fluid has been highlighted recent decades. To prepare nanoparticles by employing gas antisolvent (GAS) technique, a specific amount solution (solute dissolved organic solvent) was loaded into cell oven. carbon dioxide injected solvent. Therefore, volume expansion occurred solute precipitated new distribution on filter at end cell. This technique exhibits advantages such as control, solvent-free product, low-temperature process. Many experimental modeling research conducted to synthesize nano- microparticles based GAS present study seeks review effective factors literature technique. All parameters affecting process including pressure, temperature, addition rate, initial soluble concentration, solvent were investigated. Volume expansion, thermodynamic modeling, kinetic reviewed. comparison between disadvantages method other producing fluid.

Язык: Английский

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Solubility measurement of Triamcinolone acetonide (steroid medication) in supercritical CO2: Experimental and thermodynamic modeling

The Journal of Supercritical Fluids, Год журнала: 2023, Номер 204, С. 106119 - 106119

Опубликована: Ноя. 24, 2023

Язык: Английский

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Prediction of Drug-like Compounds Solubility in Supercritical Carbon Dioxide: A Comparative Study between Classical Density Functional Theory and Machine Learning Approaches

Industrial & Engineering Chemistry Research, Год журнала: 2024, Номер 63(3), С. 1589 - 1603

Опубликована: Янв. 15, 2024

Supercritical carbon dioxide (scCO2) plays an essential role in various technological procedures, making the solubility of drugs scCO2 a crucial aspect drug formulation process. This study focuses on utilizing theoretical approaches to predict drug-like compounds order select optimum parameters for subsequent experimental procedures. Several machine learning models were developed and compared with previously established approach based classical density functional theory (cDFT). The CatBoost model, alvaDesc descriptors, demonstrated reasonably accurate predictions 187 (AARD = 1.8%). Meanwhile, incorporating CDK descriptors melting points as input parameters, exhibited satisfactory accuracy 14.3%) extrapolating new compounds. Comparing results between cDFT-based one revealed, average, higher faster prediction speed former. However, cDFT more physical behavior isotherms models. was particularly evident when ML struggled accurately extrapolate values beyond range supercritical state. Model CatBoost/CDK is freely accessible at http://chem-predictor.isc-ras.ru/individual/scco/.

Язык: Английский

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