A machine learning approach for thermodynamic modeling of the statically measured solubility of nilotinib hydrochloride monohydrate (anti-cancer drug) in supercritical CO2

Abstract

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 the drug dissolved in SC-CO2 ranged from 0.1 × 10–5 to 0.59 × 10–5, corresponding to the solubility range of 0.016–0.094 g/L. Four sets of models were employed to evaluate the correlation of experimental data; (1) ten empirical and semi-empirical models with three to six adjustable parameters, such as Chrastil, Bartle, Sparks, Sodeifian, Mendez-Santiago and Teja (MST), Bian, Jouyban, Garlapati-Madras, Gordillo, and Jafari-Nejad; (2) Peng-Robinson equation of state (Van der Waals mixing rule, had an AARD% of 10.73); (3) expanded liquid theory (modified Wilson model, on average, the AARD of this model was 11.28%); and (4) machine learning (ML) algorithms (random forest, decision trees, multilayer perceptron, and deep neural network with respective R2 values of 0.9933, 0.9799, 0.9724 and 0.9701). All the models showed an acceptable agreement with the experimental data, among them, the Bian model exhibited excellent performance with an AARD% of 8.11. Finally, the vaporization (73.49 kJ/mol) and solvation (− 21.14 kJ/mol) enthalpies were also calculated for the first time.

Prediction of Drug-like Compounds Solubility in Supercritical Carbon Dioxide: A Comparative Study between Classical Density Functional Theory and Machine Learning Approaches

“…The experimental data on the solubility of solid solutes in supercritical carbon dioxide was collected from a wide range of literature sources. ,,− …”

“…At present, one of the most promising approaches for such a task involves the use of machine learning (ML) methods, as evidenced by the recent growth in the literature dedicated to the topic. − However, it is important to note that a majority of the constructed QSPR models are mostly used for the inter- or extrapolation of data, based on a rather small initial set. Notably, there are two noteworthy works , which utilize a larger data set of over a hundred drugs for model training, claiming that their models can successfully predict the properties of new compounds, expanding beyond the original training set.…”

Extraction Process Optimization of Curcumin from Curcuma xanthorrhiza Roxb. with Supercritical Carbon Dioxide Using Ethanol as a Cosolvent

“…SCCO 2 has shown extraordinary capabilities in the extraction of the essential oils of Echinophora platyloba, Smyrnium cordifolium Boiss, Dracocephalum kotschyi, and Portulaca oleracea seed oil . SCCO 2 has also shown the capabilities on measuring the solubility of a substance in SCCO 2 such as a chemotherapeutic agent (Imatinib mesylate), nilotinib hydrochloride monohydrate (anticancer drug), and buprenorphine hydrochloride . SCCO 2 has been employed on the formation of phthalocyanine green nanopigment nanoparticles, Sunitinib malate nanoparticles, sertraline hydrochloride nanoparticles, and amiodarone hydrochloride nanoparticles.…”

Comprehensive Volumetric Property of Eco-Friendly Pressurized Fluids by Experimental, Theoretical Modeling, and MD Simulation for Sustainable Oil Extraction from Waste Rice Bran

“…Recently, environmentally friendly manufacturing methods have gained popularity in various industrial processes, including those that involve pressurized liquids, gas-expanded liquids, and supercritical fluids. − Supercritical CO 2 (sc-CO 2 ) distinguishes itself with increased diffusivity, reduced viscosity, and liquid-like density. These characteristics make it highly advantageous for addressing practical challenges in numerous applications, including essential oil extraction, − solubility measurement, − nanoparticle formation, − impregnation, , mathematical modeling, , and polymer synthesis . CO 2 -expanded liquid (CXL) is formed by mixing CO 2 with an organic liquid, resulting in properties that lie between those of pure organic liquids and CO 2 .…”