Assessment of new semi-empirical density based model for prediction the solubility of pharmaceutical components in supercritical carbon dioxide

IF 3.4 3区 工程技术 Q2 CHEMISTRY, PHYSICAL Journal of Supercritical Fluids Pub Date : 2024-07-20 DOI:10.1016/j.supflu.2024.106351
C. Bouhallas , A. Abdallah el hadj , Y. Ammi , A. Belghait
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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.

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基于半经验密度的新模型对超临界二氧化碳中药物成分溶解度预测的评估
本文建立了一个新的基于密度的半经验模型,将药物化合物在超临界二氧化碳(SC-CO)中的溶解度与超临界二氧化碳的温度和密度相关联。从 1994 年至 2024 年间发表的文献中收集了 7469 个实验数据点,所提出的方法成功预测了 282 种药物化合物的溶解度。为了验证所提模型的可靠性,使用了一些统计指标,包括平均绝对相对偏差(AARD=7.24 %)、相关系数(R=0.9987)和决定系数(R=0.994),并与现有的 20 个基于密度的模型进行了比较。总体结果表明了所提模型的准确性及其对溶解度相关性的适用性。
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来源期刊
Journal of Supercritical Fluids
Journal of Supercritical Fluids 工程技术-工程:化工
CiteScore
7.60
自引率
10.30%
发文量
236
审稿时长
56 days
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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