Oday Sajjad Alsawad, Ahmad Qasim Mohammad AlHamad, Carlos Rodriguez-Benites, Ashwani Kumar, Harpreet Kaur, Atreyi Pramanik, Ahmed Hjazi*, Abhinav Kumar*, Hamza Fadhel Hamzah and Israa Hussein Mohammed,
{"title":"研究助溶剂对非布索坦在超临界二氧化碳中溶解度的影响:实验分析与人工智能研究","authors":"Oday Sajjad Alsawad, Ahmad Qasim Mohammad AlHamad, Carlos Rodriguez-Benites, Ashwani Kumar, Harpreet Kaur, Atreyi Pramanik, Ahmed Hjazi*, Abhinav Kumar*, Hamza Fadhel Hamzah and Israa Hussein Mohammed, ","doi":"10.1021/acs.jced.4c00208","DOIUrl":null,"url":null,"abstract":"<p >Assessing the solubility of pharmaceutical compounds in supercritical carbon dioxide (scCO<sub>2</sub>) is a fundamental prerequisite for advancing the application of supercritical technologies in the pharmaceutical sector. The supercritical solubility of Febuxostat, a drug with limited solubility often prescribed for gout patients to lower blood uric acid levels, has previously been studied within the pressure and temperature ranges of 12–27 MPa and 308–338 K, exhibiting a mole fraction range of 0.05 × 10<sup>–4</sup>–7.42 × 10<sup>–4</sup>. This study explores the influence of various cosolvents, namely, ethanol, acetone, and dimethyl sulfoxide (DMSO), on the supercritical solubility of Febuxostat under comparable conditions. Results indicate solubility within the mole fraction range of 0.180 × 10<sup>–4</sup>–26.658 × 10<sup>–4</sup> for ethanol, 0.120 × 10<sup>–4</sup>–14.810 × 10<sup>–4</sup> for acetone, and 0.108 × 10<sup>–4</sup>–14.366 × 10<sup>–4</sup> for DMSO, respectively. Ethanol exhibits the most substantial impact, enhancing the supercritical solubility of Febuxostat by approximately 2.4–3.8 times, while acetone and DMSO contribute to an increase of approximately 2–2.5 times. Furthermore, the study employs empirical models and an artificial neural network (ANN) approach to theoretically investigate the supercritical solubility of Febuxostat with these cosolvents. Among the empirical models, the Jouyban model demonstrates the most accurate correlation for the solubility data of all cosolvents. Moreover, the ANN model demonstrates exceptional accuracy in forecasting the solubility of Febuxostat, with a mean AARD % of 3.207% and <i>R</i><sub>adj</sub> of 0.993 across all experimental measurements for Febuxostat solubility in scCO<sub>2</sub> + ethanol, scCO<sub>2</sub> + acetone, and scCO<sub>2</sub> + DMSO solvents.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigating the Influence of Cosolvents on the Solubility of Febuxostat in Supercritical CO2: Experimental Analysis and Artificial Intelligence Study\",\"authors\":\"Oday Sajjad Alsawad, Ahmad Qasim Mohammad AlHamad, Carlos Rodriguez-Benites, Ashwani Kumar, Harpreet Kaur, Atreyi Pramanik, Ahmed Hjazi*, Abhinav Kumar*, Hamza Fadhel Hamzah and Israa Hussein Mohammed, \",\"doi\":\"10.1021/acs.jced.4c00208\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Assessing the solubility of pharmaceutical compounds in supercritical carbon dioxide (scCO<sub>2</sub>) is a fundamental prerequisite for advancing the application of supercritical technologies in the pharmaceutical sector. The supercritical solubility of Febuxostat, a drug with limited solubility often prescribed for gout patients to lower blood uric acid levels, has previously been studied within the pressure and temperature ranges of 12–27 MPa and 308–338 K, exhibiting a mole fraction range of 0.05 × 10<sup>–4</sup>–7.42 × 10<sup>–4</sup>. This study explores the influence of various cosolvents, namely, ethanol, acetone, and dimethyl sulfoxide (DMSO), on the supercritical solubility of Febuxostat under comparable conditions. Results indicate solubility within the mole fraction range of 0.180 × 10<sup>–4</sup>–26.658 × 10<sup>–4</sup> for ethanol, 0.120 × 10<sup>–4</sup>–14.810 × 10<sup>–4</sup> for acetone, and 0.108 × 10<sup>–4</sup>–14.366 × 10<sup>–4</sup> for DMSO, respectively. Ethanol exhibits the most substantial impact, enhancing the supercritical solubility of Febuxostat by approximately 2.4–3.8 times, while acetone and DMSO contribute to an increase of approximately 2–2.5 times. 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Investigating the Influence of Cosolvents on the Solubility of Febuxostat in Supercritical CO2: Experimental Analysis and Artificial Intelligence Study
Assessing the solubility of pharmaceutical compounds in supercritical carbon dioxide (scCO2) is a fundamental prerequisite for advancing the application of supercritical technologies in the pharmaceutical sector. The supercritical solubility of Febuxostat, a drug with limited solubility often prescribed for gout patients to lower blood uric acid levels, has previously been studied within the pressure and temperature ranges of 12–27 MPa and 308–338 K, exhibiting a mole fraction range of 0.05 × 10–4–7.42 × 10–4. This study explores the influence of various cosolvents, namely, ethanol, acetone, and dimethyl sulfoxide (DMSO), on the supercritical solubility of Febuxostat under comparable conditions. Results indicate solubility within the mole fraction range of 0.180 × 10–4–26.658 × 10–4 for ethanol, 0.120 × 10–4–14.810 × 10–4 for acetone, and 0.108 × 10–4–14.366 × 10–4 for DMSO, respectively. Ethanol exhibits the most substantial impact, enhancing the supercritical solubility of Febuxostat by approximately 2.4–3.8 times, while acetone and DMSO contribute to an increase of approximately 2–2.5 times. Furthermore, the study employs empirical models and an artificial neural network (ANN) approach to theoretically investigate the supercritical solubility of Febuxostat with these cosolvents. Among the empirical models, the Jouyban model demonstrates the most accurate correlation for the solubility data of all cosolvents. Moreover, the ANN model demonstrates exceptional accuracy in forecasting the solubility of Febuxostat, with a mean AARD % of 3.207% and Radj of 0.993 across all experimental measurements for Febuxostat solubility in scCO2 + ethanol, scCO2 + acetone, and scCO2 + DMSO solvents.
期刊介绍:
The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.