{"title":"Solubility Measurement and Thermodynamic Modeling of Bifendate in 13 Pure Solvents at Temperatures from 293.15 to 333.15 K","authors":"Can Cui, Haomin Wu, Gabriele Sadowski, Yuanhui Ji","doi":"10.1021/acs.jced.4c00239","DOIUrl":null,"url":null,"abstract":"This study aimed to determine the solubility of bifendate (a drug used in the treatment of chronic hepatitis) in 13 different pure organic solvents (methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, isopropanol, methyl acetate, ethyl acetate, 1-propyl acetate, 1-butyl acetate, 1-pentyl acetate, acetonitrile, and acetone) through the gravimetric method in the range 293.15–333.15 K. The physical stability of bifendate was evaluated by comparing power X-ray diffraction patterns before and after achieving equilibrium. The melting temperature and enthalpy were measured via the differential scanning calorimetry method. These experimental data were used to regress PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) pure component parameters of the drug. Furthermore, PC-SAFT combined with solid–liquid equilibrium theory was employed to calculate the solubility of the drug in 13 pure solvents. Combined with our previous research, this study demonstrated that PC-SAFT accurately predicted the solubility of different categories of drugs in various solvent systems. Thus, PC-SAFT was a useful tool for pharmaceutical scientists in drug research and development and could significantly save time and economic cost by reducing trial-and-error experiments.","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":null,"pages":null},"PeriodicalIF":2.0000,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jced.4c00239","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
This study aimed to determine the solubility of bifendate (a drug used in the treatment of chronic hepatitis) in 13 different pure organic solvents (methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, isopropanol, methyl acetate, ethyl acetate, 1-propyl acetate, 1-butyl acetate, 1-pentyl acetate, acetonitrile, and acetone) through the gravimetric method in the range 293.15–333.15 K. The physical stability of bifendate was evaluated by comparing power X-ray diffraction patterns before and after achieving equilibrium. The melting temperature and enthalpy were measured via the differential scanning calorimetry method. These experimental data were used to regress PC-SAFT (Perturbed-Chain Statistical Associating Fluid Theory) pure component parameters of the drug. Furthermore, PC-SAFT combined with solid–liquid equilibrium theory was employed to calculate the solubility of the drug in 13 pure solvents. Combined with our previous research, this study demonstrated that PC-SAFT accurately predicted the solubility of different categories of drugs in various solvent systems. Thus, PC-SAFT was a useful tool for pharmaceutical scientists in drug research and development and could significantly save time and economic cost by reducing trial-and-error experiments.
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.