Measurement and modeling of dapagliflozin propanediol monohydrate (an anti-diabetes medicine) solubility in supercritical CO2: Evaluation of new model

Journal of CO2 Utilization, Journal Year: 2024, Volume and Issue: 80, P. 102687 - 102687

Published: Jan. 31, 2024

The solubility of dapagliflozin propanediol monohydrate (DPM) in supercritical carbon dioxide (SC-CO2) was determined for the first time. operating temperature and pressure ranged from 308 to 338 K 120 270 bar, with range mole fractions (1.517–7.933) × 10−5, respectively. Two groups thermodynamic models were utilized analyze experimental results. group consisted 10 empirical semi-empirical 3 6 adjustable parameters that relied on temperature, pressure, density. second involved Peng-Robinson equations state (PR-EoS) combined van der Waals mixing rule. Subsequently, a new model 4 proposed its results compared those three most powerful models. demonstrated superiority over alternative establishing correlation data, achieving an AARD 14.1%. To evaluate robustness precision model, information 27 datasets (found literature), along outcomes DPM drug, employed. findings outperformed other significantly displayed capability accurately correlate notable accuracy. Finally, total (41.74 kJ/mol) vaporization (63.03 enthalpies drug determined,

Language: Английский

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Supercritical CO2 utilization for solubility measurement of Tramadol hydrochloride drug: Assessment of cubic and non-cubic EoSs

The Journal of Supercritical Fluids, Journal Year: 2024, Volume and Issue: 206, P. 106185 - 106185

Published: Jan. 9, 2024

Language: Английский

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Micro and nanosizing of Tamsulosin drug via supercritical CO2 antisolvent (SAS) process

Journal of CO2 Utilization, Journal Year: 2024, Volume and Issue: 84, P. 102847 - 102847

Published: June 1, 2024

Supercritical anti-solvent (SAS) method is a solvent-free approach where supercritical carbon dioxide (SC-CO2) used as and one can control the output particle size without disturbing nature of particles. The primary objective this study to develop SAS for production Tamsulosin (TML) nanoparticles investigate parameters affecting resultant size. In order optimize nano-sized particles, response surface methodology (RSM) based on Box-Behnken design (BBD (was used. Using dynamic light scattering (DLS) scanning electron microscopy (SEM) analyses, morphologies mean diameter ranges were examined. To look into how process affects TML's chemical physical characteristics, Fourier-transform infrared spectroscopy (FT–IR), X-ray diffraction analysis (XRD) differential calorimetry (DSC) further performed. acquired results demonstrated that pressure imposes largest impact TML production, with exhibiting an inverse correlation pressure. Observations indicated increase in increasing temperature from 35 50 °C. By flow rate drug solution, average exhibited initial decrease followed by trend. Results optimization showed at pressure, temperature, injection 25 MPa, 41.3 °C, 2.9 mL/min, respectively, particles shrink 600 nm.

Language: Английский

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Application of machine learning approach to estimate the solubility of some solid drugs in supercritical CO2

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

Published: Feb. 12, 2025

Accurate estimation of the solubility solid drugs (SDs) in supercritical carbon dioxide (SC-CO2) plays an essential role related technologies. In this study, artificial intelligence models (AIMs) by gene expression programming (GEP) and adaptive neuro-fuzzy inference system (ANFIS) methods were applied to estimate SDs SC-CO2. Hence, a comprehensive database (1816 datasets) comprising operational conditions (T, P) wide ranges (308–348.2 K 80–400 bar), SD's molecular weight (MWSDs), melting point (MPSDs) gathered. Investigation analysis models' strength showed that model developed ANFIS exhibited more satisfactory approximation than GEP model. According optimized model, statistical parameters R2, RMSE, MAE, AARD% obtained, equivalent 0.991, 0.260, 0.167, 13.890% for training 0.990, 0.256, 0.157, 15.273% validation, order. Sensitivity highest effect independent variables on calculating SC-CO2 belong MWSDs, P, MPSDs, T, respectively. Therefore, MWSDs is key factor modeling various Comparing estimated results obtained from AIM with previous semi-empirical AIMs could be accurate

Language: Английский

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

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

Published: Feb. 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,

Language: Английский

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Solubility, Extraction, and Nanoparticles Production in Supercritical Carbon Dioxide: A Mini‐Review

ChemBioEng Reviews, Journal Year: 2022, Volume and Issue: 10(2), P. 133 - 166

Published: Dec. 7, 2022

Abstract Supercritical carbon dioxide (SC‐CO 2 ) is CO that stored beyond its critical point of 7.4 MPa and 31.1 °C. Given the request for consumption a green solvent environment, SC‐CO widely utilized in chemical, food, pharmaceutical industries. To design material drug production processes using supercritical fluid (SCF) technology, knowledge their solubility important. Temperature pressure are main factors study solubility. Solubility data then evaluated equation state, semi‐empirical, intelligence models to establish suitable correlations. one most important materials used SCFs Another application field extraction reduce organic solvents. Nanoparticles industry another advantage . Micro nanoparticles can be produced SCF techniques. In this review, applications solubility, valuable materials, reported discussed. Finally, challenges explained.

Language: Английский

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A machine learning approach for thermodynamic modeling of the statically measured solubility of nilotinib hydrochloride monohydrate (anti-cancer drug) in supercritical CO2

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Aug. 9, 2023

Nilotinib hydrochloride monohydrate (NHM) is an anti-cancer drug whose solubility was statically determined in supercritical carbon dioxide (SC-CO2) for the first time at various temperatures (308-338 K) and pressures (120-270 bar). The mole fraction of dissolved SC-CO2 ranged from 0.1 × 10-5 to 0.59 10-5, corresponding range 0.016-0.094 g/L. Four sets models were employed evaluate correlation experimental data; (1) ten empirical semi-empirical with three six adjustable parameters, such as Chrastil, Bartle, Sparks, Sodeifian, Mendez-Santiago Teja (MST), Bian, Jouyban, Garlapati-Madras, Gordillo, Jafari-Nejad; (2) Peng-Robinson equation state (Van der Waals mixing rule, had AARD% 10.73); (3) expanded liquid theory (modified Wilson model, on average, AARD this model 11.28%); (4) machine learning (ML) algorithms (random forest, decision trees, multilayer perceptron, deep neural network respective R2 values 0.9933, 0.9799, 0.9724 0.9701). All showed acceptable agreement data, among them, Bian exhibited excellent performance 8.11. Finally, vaporization (73.49 kJ/mol) solvation (- 21.14 enthalpies also calculated time.

Language: Английский

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Solubility of palbociclib in supercritical carbon dioxide from experimental measurement and Peng–Robinson equation of state

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: Feb. 7, 2023

Palbociclib is a poorly water-soluble medicine which acts against metastatic breast cancer cells. Among various techniques to improve the solubility of this medicine, applying supercritical technologies produce micro- and nano-sized particles possible option. For purpose, extraction data required. In research, palbociclib in carbon dioxide (ScCO2) at different equilibrium conditions was measured temperatures between 308 338 K pressures within 12-27 MPa, for first time. The minimum maximum were found be 8.1 × 10-7 (at 12 MPa) 2.03 10-5 27 MPa), respectively. Thereafter, two sets models, including ten semi-empirical equations three Peng-Robinson (PR) based integrated models used correlate experimental data. Bian's model PR equation state using van der Waals mixing rules (PR + vdW) showed better accuracy among examined Furthermore, self-consistency obtained confirmed distinct models. At last, total vaporization enthalpies ScCO2 calculated from correlation results estimated 40.41 52.67 kJ/mol,

Language: Английский

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Solubility of ibrutinib in supercritical carbon dioxide (Sc-CO2): Data correlation and thermodynamic analysis

The Journal of Chemical Thermodynamics, Journal Year: 2023, Volume and Issue: 182, P. 107050 - 107050

Published: March 17, 2023

Language: Английский

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Solubility measurement and modeling of hydroxychloroquine sulfate (antimalarial medication) in supercritical carbon dioxide

Scientific Reports, Journal Year: 2023, Volume and Issue: 13(1)

Published: May 19, 2023

A supercritical fluid, such as carbon dioxide (scCO2) is increasingly used for the micronization of pharmaceuticals in recent past. The role scCO2 a green solvent fluid (SCF) process decided by solubility information pharmaceutical compound scCO2. commonly SCF processes are rapid expansion solution (RESS) and antisolvent precipitation (SAS). To implement process, required. Present study aimed at both measuring modeling solubilities hydroxychloroquine sulfate (HCQS) Experiments were conducted various conditions (P = 12 to 27 MPa T 308 338 K), first time. measured found be ranging between (0.0304 × 10-4 0.1459 10-4) K, (0.0627 0.3158 318 (0.0982 0.4351 328 (0.1398 0.5515 K. expand usage data, models tested. For modelling task existing (Chrastil, reformulated Chrastil, Méndez-Santiago Teja (MST), Bartle et al., Reddy-Garlapati, Sodeifian models) new set solvate complex considered. Among all investigated Reddy-Garlapati able fit data with least error. Finally, total solvation enthalpies HCQS calculated help model constants obtained from Chrastil models.

Language: Английский

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