In this paper, a new semi-empirical density-based model was developed to correlate drug compounds solubility in supercritical carbon dioxide (SC-CO) 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=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.

中文翻译：

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评估新的基于半经验密度的模型，用于预测药物成分在超临界二氧化碳中的溶解度


本文开发了一种新的基于半经验密度的模型，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的函数关系起来。该方法成功预测了 282 种药物化合物的溶解度，涵盖从 1994 年至 2024 年发表的文献中收集的 7469 个实验数据点。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）用于验证所提出模型的可靠性，并与二十个现有的基于密度的模型进行比较。总体结果证明了所提出模型的准确性及其对溶解度相关性的适用性。