{"title":"Assessment of new semi-empirical density based model for prediction the solubility of pharmaceutical components in supercritical carbon dioxide","authors":"","doi":"10.1016/j.supflu.2024.106351","DOIUrl":null,"url":null,"abstract":"<div><p>In this paper, a new semi-empirical density-based model was developed to correlate drug compounds solubility in supercritical carbon dioxide (SC-CO<sub>2</sub>) as a function of temperature and density of supercritical carbon dioxide. The proposed approach has successfully predicted the solubility of 282 pharmaceutical compounds accounting for 7469 experimental data points collected from literature published between 1994 and 2024. Several statistical metrics, including average absolute relative deviation (AARD=7.24 %), coefficient of correlation (R=0.9987), and coefficient of determination (R<sup>2</sup>=0.994) were used to validate the reliability of the proposed model and compared with twenty existing density-based models. The overall results demonstrate the accuracy of the proposed model and its suitability for the correlation of solubility.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":null,"pages":null},"PeriodicalIF":3.4000,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Supercritical Fluids","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0896844624001864","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
In this paper, a new semi-empirical density-based model was developed to correlate drug compounds solubility in supercritical carbon dioxide (SC-CO2) as a function of temperature and density of supercritical carbon dioxide. The proposed approach has successfully predicted the solubility of 282 pharmaceutical compounds accounting for 7469 experimental data points collected from literature published between 1994 and 2024. Several statistical metrics, including average absolute relative deviation (AARD=7.24 %), coefficient of correlation (R=0.9987), and coefficient of determination (R2=0.994) were used to validate the reliability of the proposed model and compared with twenty existing density-based models. The overall results demonstrate the accuracy of the proposed model and its suitability for the correlation of solubility.
期刊介绍：
The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics.
Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.
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