A new semi empirical model for the solubility of dyestuffs in supercritical carbon dioxide

Alwi, Ratna Surya; Garlapati, Chandrasekhar

doi:10.1007/s11696-020-01482-x

Cited by 28 publications

(6 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The mole fraction of dissolved solid drug i (solute) in Solvent scCO 2 is expressed as 53 where is the sublimation pressure and other parameters have usual meanings. The saturation fugacity coefficient ( ) is assumed to be unity.…”

Section: Modelingmentioning

confidence: 99%

Experimental solubility and modeling of Crizotinib (anti-cancer medication) in supercritical carbon dioxide

Sodeifian

Garlapati

Roshanghias

2022

Sci Rep

View full text Add to dashboard Cite

Measurement of saturation solubility of drugs in a supercritical fluid is an important parameter for the implementation of supercritical technology in pharmaceutical industry. CO2 is the most sorted substance as a supercritical fluid since it has attractive properties like easily achievable critical temperature, moderate pressure. Cancer is increasingly affecting the mankind, a proper dosage while treating would help in minimizing the drug usage. The bioavailability of the drug is mainly influenced by the drug particle size. An appropriate technology is always useful in making suitable drug particles; thus, supercritical fluid technology (SFT) is considered as promising technique for the production of micro and nanoparticles. Since, particle production process through SFT needs solubility information, appropriate solubility information is necessary. In the present work, Crizotinib (anti-cancer drug) solubility in supercritical carbon dioxide (scCO2) is measured and reported, for the first time. The obtained solubilities are at temperatures 308, 318, 328,338 K and pressures 12, 15, 18, 21, 24 to 27 MPa. The measured solubilities are ranged in terms of mole fraction from (0.483 × 10−5 to 0.791 × 10−5) at 308 K, (0.315 × 10−5 to 0.958 × 10−5) at 318 K, (0.26 × 10−5 to 1.057 × 10−5) at 328 K, (0.156 × 10−5 to 1.219 × 10−5) at 338 K. The cross over region is observed at 14.5 MPa. To expand the application of the solubility data, few important solubility models and three cubic equations of sate (cubic EoS) models along with Kwak and Mansoori mixing rules are investigated. Sublimation and salvation enthalpies of Crizotinib dissolution in scCO2 are calculated.

show abstract

Section: Modelingmentioning

confidence: 99%

Experimental solubility and modeling of Crizotinib (anti-cancer medication) in supercritical carbon dioxide

Sodeifian

Garlapati

Roshanghias

2022

Sci Rep

View full text Add to dashboard Cite

show abstract

“…Theoretical, Empirical and Semi empirical Models are being developed and studied for modeling and understanding Super/subcritical fluid extraction processes (Huang et al 2012;Rai et al 2014). In particular, Density based Semiempirical model equations (DBSE Model Equations) are very popular and are being designed for modeling this process and therefore is part of a growing body of research (Hawthorne 1990;Herrero et al 2010;Knez et al 2013;Alwi and Garlapati 2021a).…”

Section: Introductionmentioning

confidence: 99%

A Three-Pronged Computational Approach for Evaluating Density Based Semi Empirical Equations of Supercritical Extraction Process and Data

Srinidhi

2024

Preprint

View full text Add to dashboard Cite

Software programs for parameter estimation, phase visualization and predictive modeling of supercritical extraction process and data using algorithms is presented in this work. A contextually appropriate, iterative, ordinary least squares estimation and selection method is developed for estimating model coefficients of density based semi empirical model equations associated with this process and data. Visualization of the phase behaviors projected by the specific density based semiempirical model equation(s) is also performed iteratively by plotting three-dimensional surfaces involving the state variables and solute solubility mole fraction. Predictive modeling of input empirical data has been implemented using three supervised machine learning algorithms (Multilayer perceptron, K-nearest neighbors and support vector machine). Hyperparameter optimization of the machine learning algorithms is performed prior to prediction. Detailed analysis of the prediction is conducted by using standard scoring metrics and descriptive charts. Theoretical inference and discrepancies regarding the predicted window of maximum solubility, modeling efficiency, vapor liquid equilibrium and phase behaviors projected by the model equations have been elucidated from the program outputs. In summary, these programs are first of its kind, accurate, reliable and simple computational tools for evaluating / designing density based semiempirical equation(s) of supercritical extraction process and associated data.

show abstract

“…Supercritical fluids replace conventional organic solvents, which are widely used in process industries and the end products of supercritical processes are nontoxic due to the absence of the organic solvent. [8][9][10][11] Supercritical carbon dioxide (SC-CO 2 ) differs from other solvents in that it is non-toxic, non-flammable, and has a tuneable density. It can be used instead of conventional organic solvents.…”

Section: Introductionmentioning

confidence: 99%

Solubility Modeling of Some Chlorophenols in Supercritical Carbon Dioxide

Mahesh,

Garlapati

2023

Fine Chemical Engineering

View full text Add to dashboard Cite

The basic information required to implement any supercritical processes is solubility. The solubility data is correlated with various models. For binary systems (solute-solvent), solubility data is limited in the literature, which makes it’s modelling essential. Equation of state (EoS) method is one of the best techniques to model solubility data. For EoS modelling to be implemented, critical properties of the solute and the solvent are essential but, the exact realistic properties are sparse for solutes. The present work deals with the modelling of the solubility of solid solutes in supercritical carbon dioxide solvent with and without critical properties of the solute. Redlich-Kwong (RK) EoS along with Kwak-Mansoori (KM) mixing rules is used for the solubility data modelling. In this work, three substituted phenols and supercritical carbon dioxide systems are considered for modelling. Finally, the correlating abilities of RK EoS along with KM mixing rules with and without critical properties of the solute are indicated in terms of the average absolute relative deviation percentage (AARD%) and Akaike information criterion (AIC).

show abstract

A new semi empirical model for the solubility of dyestuffs in supercritical carbon dioxide

Cited by 28 publications

References 37 publications

Experimental solubility and modeling of Crizotinib (anti-cancer medication) in supercritical carbon dioxide

Experimental solubility and modeling of Crizotinib (anti-cancer medication) in supercritical carbon dioxide

A Three-Pronged Computational Approach for Evaluating Density Based Semi Empirical Equations of Supercritical Extraction Process and Data

Solubility Modeling of Some Chlorophenols in Supercritical Carbon Dioxide

Contact Info

Product

Resources

About