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

Case Studies in Thermal Engineering, Journal Year: 2024, Volume and Issue: 55, P. 104146 - 104146

Published: Feb. 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

Language: Английский

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Determination of Gefitinib hydrochloride anti-cancer drug solubility in supercritical CO2: Evaluation of sPC-SAFT EoS and semi-empirical models

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2024, Volume and Issue: 161, P. 105569 - 105569

Published: May 27, 2024

Language: Английский

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

Heliyon, Journal Year: 2024, Volume and Issue: 10(8), P. e29049 - e29049

Published: April 1, 2024

In this study, the solubilities of

Language: 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, Journal Year: 2024, Volume and Issue: 17(4), P. 105707 - 105707

Published: March 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.

Language: 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, Journal Year: 2024, Volume and Issue: 69(4), P. 1718 - 1730

Published: March 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.

Language: 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, Journal Year: 2024, Volume and Issue: 63(3), P. 1589 - 1603

Published: Jan. 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/.

Language: Английский

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Solubility measurement of Ceftriaxone sodium in SC-CO2 and thermodynamic modeling using PR-KM EoS and vdW mixing rules with semi-empirical models

Case Studies in Thermal Engineering, Journal Year: 2024, Volume and Issue: 61, P. 105074 - 105074

Published: Sept. 1, 2024

The complete investigation of the solubility Ceftriaxone sodium drug has not yet been conducted. This communication investigates in supercritical CO2 (SC-CO2) for first time. measurements were performed using utilizing UV-vis analysis under different operation conditions (at P (bar) = 120-270 and T (K) 308-338). results demonstrated that ranged from 0.90 × 10-6 to 8.01 10-6. mole fraction increases proportionally with an increase pressure, while maintaining a constant temperature. However, crossover was noted. behavior SC-CO2 modeled by Peng-Robinson equation state (PR EoS) Kwak-Mansoori van der Waals mixing rules seven semi-empirical correlations (Bian et al., Kumar-Johnston, Chrastil, Garlapati-Madras, Bartle Sung-Shim Sodeifian al.,). vaporization, total solvation enthalpies sodium/SC-carbon dioxide system obtained KJ, al. correlations. evaluation two methods absolute average relative deviation (AARD%). Both models exhibited satisfactory level agreement experimental data. Finally, PR/KM EoS Chrastil models, AARD% values 8.70% 8.10% respectively, showed superior precision accurately fitting

Language: Английский

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Study of Baclofen Solubility in Supercritical CO₂ with and without Cosolvents: Experimental Analysis, Thermodynamic Evaluation, and Machine Learning Methods

Journal of Chemical & Engineering Data, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 15, 2025

This study investigates the solubility of Baclofen in supercritical CO2, which is essential for developing an efficient drug delivery system using processes. Solubility measurements were carried out both with and without presence various cosolvents (ethanol dimethyl sulfoxide (DMSO)), across a temperature range 308–338 K pressure 12–30 MPa. exhibited ranging from 1.62 × 10–5 to 2.30 mole fractions pure CO2. In cosolvents, increased 5.76 12.79 ethanol 3.50 7.02 DMSO. Indeed, addition DMSO by approximately 3.55–5.56 times 2.15–3.05 times, respectively. Several density-based empirical models thermodynamic (Soave–Redlich–Kwong (SRK) Peng–Robinson (PR) equations state) used correlate data. Jafari Nejad's model CO2–Baclofen Jouyban's CO2–ethanol/DMSO–Baclofen systems displayed higher consistency. Also, PR showed better accuracy correlating while SRK outperformed CO2–ethanol/DMSO cosolvents. Moreover, machine learning exceptional accuracy, over 99% predictions closely matching experimental data, emphasizing its outstanding performance.

Language: Английский

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

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: Feb. 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%.

Language: Английский

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

The Journal of Supercritical Fluids, Journal Year: 2022, Volume and Issue: 190, P. 105759 - 105759

Published: Sept. 29, 2022

Language: Английский

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