Determination of Regorafenib monohydrate (colorectal anticancer drug) solubility in supercritical CO2: Experimental and thermodynamic modeling
Gholamhossein Sodeifian,
Ratna Surya Alwi,
Fatemeh Sodeifian,
Solmaz Amraee,
Mohammadreza Rashidi-Nooshabadi,
Fariba Razmimanesh
Affiliations
Gholamhossein Sodeifian
Department of Chemical Engineering, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran; Laboratory of Supercritical Fluids and Nanotechnology, University of Kashan, 87317-53153, Kashan, Iran; Modeling and Simulation Centre, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran; Corresponding author. Department of Chemical Engineering, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran.
Ratna Surya Alwi
Research Centre for Computing, National Research and Innovation Agency (BRIN), Jl, Raya Jakarta-Bogor KM 46 Cibinong, Indonesia
Fatemeh Sodeifian
School of Medicine, Shahid Beheshti of Medical Sciences, Iran
Solmaz Amraee
Department of Chemical Engineering, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran; Laboratory of Supercritical Fluids and Nanotechnology, University of Kashan, 87317-53153, Kashan, Iran; Modeling and Simulation Centre, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran
Mohammadreza Rashidi-Nooshabadi
Department of Pharmacology, School of Medicine, Kashan University of Medical Sciences, 87159-88141, Kashan, Iran
Fariba Razmimanesh
Department of Chemical Engineering, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran; Laboratory of Supercritical Fluids and Nanotechnology, University of Kashan, 87317-53153, Kashan, Iran; Modeling and Simulation Centre, Faculty of Engineering, University of Kashan, 87317-53153, Kashan, Iran
In this study, the solubilities of Regorafenib monohydrate (REG), a widely used as a colorectal anticancer drug, in supercritical carbon dioxide (ScCO2) were measured under various pressures and temperature conditions, for the first time. The minimum value of REG in mole fraction was determined to be 3.06×10−7, while the maximum value was found to be 6.44×10−6 at 338 K and 27 MPa. The experimental data for REG were correlated through the utilization of two types of models: (1) a set of 25 existing empirical and semi-empirical models that incorporated 3–8 parameters according to functional dependencies, (2) a model that relied on solid-liquid equilibrium (SLE) and the newly improved association models. All of the evaluated models were capable of generating suitable fits to the solubility data of REG, however, the average absolute relative deviation (AARD) of Gordillo et al. model (AARD=13.2%) and Reddy et al. model (AARD=13.5%) indicated their superiority based on AARD%. Furthermore, solvation and sublimation enthalpies of REG drug were estimated for the first time.
