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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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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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 buprenorphine hydrochloride in supercritical carbon dioxide: Study on experimental measuring and thermodynamic modeling

Arabian Journal of Chemistry, Journal Year: 2023, Volume and Issue: 16(10), P. 105196 - 105196

Published: Aug. 22, 2023

Nowadays, supercritical fluids (SCFs) technologies present a processing option for obtaining new products with noteworthy characteristics. Access to reliable solubility data of pharmaceutical compounds in SCFs is considered as the first step recrystallizing, separating, and producing nano particles via processes based on this type technique. In study, high-pressure buprenorphine hydrochloride, strong pain reliever, carbon dioxide (scCO2) was measured at temperature pressure conditions 308–338 K 120–270 bar, time. The minimum maximum values, terms equilibrium mole fractions, were found be 0.131 × 10-4 (at 338 120 bar) 4.752 270 bar), respectively. Thereafter, obtained correlated using two different approaches, namely Peng-Robinson (PR) equation state (EoS) set semi-empirical models. Results from applying statistical criteria indicated that Jouyban Sodeifian models are suitable choices predicting data. Furthermore, correlation results, total vaporization enthalpies hydrochloride dissolution scCO2 estimated 65.59 85.60 kJ/mole,

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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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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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 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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Solubility of digitoxin in supercritical CO2: Experimental study and modeling

European Journal of Pharmaceutical Sciences, Journal Year: 2024, Volume and Issue: 195, P. 106731 - 106731

Published: Feb. 20, 2024

In this communication, the solubility of digitoxin drug in supercritical CO

Language: Английский

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