Solubility Prediction in Supercritical CO2 Using Minimum Number of Experiments

Jouyban, Abolghasem; Rehman, Mahboob; Shekunov, Boris Y.; Chan, Hak‐Kim; Clark, Brian J.; York, Peter

doi:10.1002/jps.10127

Cited by 76 publications

(30 citation statements)

References 32 publications

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“…From the category‐II models, the Méndez‐Santiago and Teja model has an inferior correlating ability with highest global mean AARD (22.312 %) and the model from Keshmiri et al correlated much better with minimum global mean AARD (12.978 %). However, there is an insignificant change in global mean AARD of Hozhabr et al , Khansary et al , and Jouyban et al models when compared with the model from Keshmiri et al , but large differences are found among the other statistical parameters. Hence, it can be ascertained that along with AARD other statistical parameters may be considered while validating the correlating efficiency of the model.…”

Section: Resultsmentioning

confidence: 99%

“…The global mean Adj. R 2 differences between the new model and category I–III models other than Bian et al (2016) , Hozhabr et al , Jouyban et al , Keshmiri et al , Khansary et al , Kumar and Johnston , and Belghait et al. , are found to be statistically significant (paired t test, p < 0.05).…”

Section: Resultsmentioning

confidence: 99%

“…For statistical analysis, the square of correlation coefficient ( R 2 ), adjusted R 2 (Adj. R 2 ), root mean square deviation ( RMSE ), and sum of squares due to error ( SSE ) are employed . Higher values of R 2 (∼1) indicate the model ability in estimating data points closer to experimental values and R 2 can be biased for models with different numbers of parameters.…”

Section: Methodsmentioning

confidence: 99%

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Dimensionless Empirical Model to Correlate Pharmaceutical Compound Solubility in Supercritical Carbon Dioxide

Reddy

Garlapati

2019

Chem Eng & Technol

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The accurate experimental determination of pharmaceutical compound solubilities at various temperature and pressure ranges in supercritical carbon dioxide (ScCO2) is a challenging and time‐consuming task. Therefore, prediction or correlations of solute solubilities are essential for implementation of ScCO2 technologies to pharmaceutical industries. Solubilities of 41 pharmaceutical compounds in ScCO2 are correlated by an empirical model, which is developed based on the degree of freedom analysis. Its correlating ability is compared with existing solubility models elaborated by other authors and evaluated in terms of global mean absolute relative deviation, sum of squares due to error, root mean square deviation, R2, and Adj. R2. The proposed model is found to correlate better than existing models.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Dimensionless Empirical Model to Correlate Pharmaceutical Compound Solubility in Supercritical Carbon Dioxide

Reddy

Garlapati

2019

Chem Eng & Technol

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“…Electronic descriptors provided information about fine molecular structure, including charge on the most positive and negative atoms. Jouyban et al developed a method for using a minimum number of experiments to predict solubility in CO 2 (57). The best model for the prediction of solubility in supercritical CO 2 found by Engelhardt and Jurs includes descriptors that may provide insight into the factors that influence solubility in CO 2 .…”

Section: Modeling Solubility In Comentioning

confidence: 99%

Chemistry and Materials Design for CO2 Processing

Beckman¹,

Panza²

2004

Drugs and the Pharmaceutical Sciences

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“…The model is applicable for calculating the solubility in the absence of an entrainer, and the introduction of one more term representing the concentration (in mole, weight and/or volume fraction) of the entrainer (X) enables it to compute the solubility in SC-CO2ϩentrainer. The proposed model is: (2) where M 0 -M 6 are the model constants and the numerical value of r is calculated by Eq. 3.…”

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confidence: 99%

Modeling the Entrainer Effects on Solubility of Solutes in Supercritical Carbon Dioxide

2005

Self Cite

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Supercritical fluids (SCF) have been employed in the pharmaceutical industry for production of fine drug particles with narrow size distribution, separation of active ingredients and preparation of microemulsions and sustained drug delivery systems.1) Supercritical carbon dioxide (SC-CO2) is a very popular fluid for pharmaceutical applications, as it is nontoxic, non-flammable and of low cost. Furthermore, because of its low critical temperature and pressure, SC-CO2 is ideal for thermal-liable compounds. In addition to the pharmaceutical applications, supercritical fluids are very important solvents in many other industrial processes, including decaffeination of coffee, extraction of hops, spices and seed oils, as well as decontamination of environmental wastes. However, the solubility of most pharmaceutical/chemical compounds is very low in SC-CO2 and an entrainer is usually added to enhance the solubility.Solubility data are required for designing SCF processes but experimental measurement of solubility is time-consuming and costly. Only a limited number of reports has been published on the solubility of pharmaceutical/chemical compounds in entrained supercritical fluids. Mathematical modelling of solubility data in SC-CO2ϩentrainer could provide useful information for pharmaceutical/chemical engineers to speed up the process. Thermodynamic models employing equations of state, lattice gas equations or expanded liquid models have been used for modelling such data. These methods require complicated computations and a number of physico-chemical properties which are often unavailable. The aim of this study was to present a simple and easy to use empirical model to calculate the solubility in SC-CO2ϩen-trainer with respect to the concentration of the entrainer, pressure, temperature and density of pure SC-CO2. The accuracy of the proposed model is evaluated employing published experimental data sets and compared with that of a model from the literature. Reported experimental data sets containing solubility data of pharmaceutical/chemical compounds at different temperatures, pressures and entrainer concentrations were included in this study. Data sets containing the solubility at only one temperature, pressure or entrainer concentration, as well as data sets with data points numbering less than 30 (five points for each independent variable) were excluded from this study. Computational MethodsAn empirical equation has been reported 2) to correlate the mole fraction solubility (y 2 ) of a solute in pure SC-CO2 with respect to the density of pure SC-CO2 (r), pressure (P) and temperature (T):

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Solubility Prediction in Supercritical CO2 Using Minimum Number of Experiments

Cited by 76 publications

References 32 publications

Dimensionless Empirical Model to Correlate Pharmaceutical Compound Solubility in Supercritical Carbon Dioxide

Dimensionless Empirical Model to Correlate Pharmaceutical Compound Solubility in Supercritical Carbon Dioxide

Chemistry and Materials Design for CO2 Processing

Modeling the Entrainer Effects on Solubility of Solutes in Supercritical Carbon Dioxide

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