Thermodynamic modeling of pharmaceuticals solubility in pure, mixed and supercritical solvents

Faraz, Omid; Poustchi, Mozhdeh; Denyani, Ebrahim Nazari; Movahedi, Parsa; Kouchi, Fereshteh Rajabi; Shahriari, Reza

doi:10.1016/j.molliq.2022.118809

Cited by 21 publications

(6 citation statements)

References 91 publications

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“…A similar crossover pressure region has been reported for haloperidol 69 and ketoprofen. 70 For montelukast, a little reduction in its crossover pressure from 15-16 MPa (binary system) to 15 MPa (ternary system) was obtained due to the use of ethanol 3 mol%.…”

Section: As a Function Ofmentioning

confidence: 99%

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization

Rojas,

Sajadian,

López-de-Dicastillo

et al. 2023

RSC Adv.

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Section: As a Function Ofmentioning

confidence: 99%

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization

Rojas,

Sajadian,

López-de-Dicastillo

et al. 2023

RSC Adv.

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“…Various variables can affect the diffusion into the catalyst pores. For small catalyst sizes, these diffusive effects will not have a drastic impact on the conversion percentage of the reactor substrate [8,27]. For larger particles on the fixed-substrate reactor, diffusion into or out of the catalyst could be significant, entering an extra variable in the reaction mechanism.…”

Section: Effective Parameters Of the Reactionmentioning

confidence: 99%

An Approach for Modeling, Simulation, and Optimization of Catalytic Production of Methyl Ethyl Ketone

Parhizi

Nayebi

Mohammadzadeh

et al. 2022

Journal of Chemistry

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The current exploration manifests the progress of a one-dimensional reactor for the production of methyl ethyl ketone (MEK) as a commercial-industrial solvent with a relatively rapid evaporation rate and high solvation ability. MEK has been extensively utilized in colorings, printing, artificial leather, and base oils. One of the methods for the production of MEK is catalytic dehydrogenation of 2-butyl alcohol in the temperature range of 650–750 K utilizing spherical ZnO catalyst. Considering the high cost of fossil fuels to achieve optimal energy consumption, thermal coupling with the Fischer–Tropsch reaction was employed. Eventually, an evolutionary genetic algorithm was adopted to optimize the reactor to maximize MEK production. MATLAB software was utilized for the modeling and optimization. The modeling results were verified by industrial data. Moreover, they indicated a 37 and 55.4% increase in the production rate of thermal coupling and optimal thermal coupling reactors, respectively.

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“…For solubility estimation of pharmaceuticals, basically two main approaches are utilized including thermodynamics and data-driven models. The methods of thermodynamics estimate the drug solubility based on solid–liquid equilibrium, and the computations are performed to find the amount of dissolved drug (solid phase) in the solvent as function of pressure and temperature 11 – 13 . On the other hand, data-driven models estimate the solubility based on the available measured data via training appropriate algorithms.…”

Section: Introductionmentioning

confidence: 99%

Computational intelligence modeling of hyoscine drug solubility and solvent density in supercritical processing: gradient boosting, extra trees, and random forest models

Ghazwani

Begum

2023

Sci Rep

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This work presents the results of using tree-based models, including Gradient Boosting, Extra Trees, and Random Forest, to model the solubility of hyoscine drug and solvent density based on pressure and temperature as inputs. The models were trained on a dataset of hyoscine drug with known solubility and density values, optimized with WCA algorithm, and their accuracy was evaluated using R2, MSE, MAPE, and Max Error metrics. The results showed that Gradient Boosting and Extra Trees models had high accuracy, with R2 values above 0.96 and low MAPE and Max Error values for both solubility and density output. The Random Forest model was less accurate than the other two models. These findings demonstrate the effectiveness of tree-based models for predicting the solubility and density of chemical compounds and have potential applications in determination of drug solubility prior to process design by correlation of solubility and density to input parameters including pressure and temperature.

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Thermodynamic modeling of pharmaceuticals solubility in pure, mixed and supercritical solvents

Cited by 21 publications

References 91 publications

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization

An Approach for Modeling, Simulation, and Optimization of Catalytic Production of Methyl Ethyl Ketone

Computational intelligence modeling of hyoscine drug solubility and solvent density in supercritical processing: gradient boosting, extra trees, and random forest models

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Thermodynamic modeling of pharmaceuticals solubility in pure, mixed and supercritical solvents

Cited by 21 publications

References 91 publications

Improving and measuring the solubility of favipiravir and montelukast in SC-CO2 with ethanol projecting their nanonization

Improving and measuring the solubility of favipiravir and montelukast in SC-CO2 with ethanol projecting their nanonization

An Approach for Modeling, Simulation, and Optimization of Catalytic Production of Methyl Ethyl Ketone

Computational intelligence modeling of hyoscine drug solubility and solvent density in supercritical processing: gradient boosting, extra trees, and random forest models

Contact Info

Product

Resources

About

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization

Improving and measuring the solubility of favipiravir and montelukast in SC-CO₂ with ethanol projecting their nanonization