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开发一种准确的经验相关性，以预测抗癌药物在超临界二氧化碳中的溶解。

Developing an accurate empirical correlation for predicting anti-cancer drugs' dissolution in supercritical carbon dioxide.

机构信息

Department of Business, Data Analysis, The University of Texas Rio Grande Valley (UTRGV), Edinburg, TX, 78539, USA.

Faculty of Pharmacy, Isfahan University of Medical Sciences (IUMS), Isfahan, Iran.

出版信息

Sci Rep. 2022 Jun 7;12(1):9380. doi: 10.1038/s41598-022-13233-x.

DOI:10.1038/s41598-022-13233-x
PMID:35672349
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9174250/
Abstract

This study introduces a universal correlation based on the modified version of the Arrhenius equation to estimate the solubility of anti-cancer drugs in supercritical carbon dioxide (CO). A combination of an Arrhenius-shape term and a departure function was proposed to estimate the solubility of anti-cancer drugs in supercritical CO. This modified Arrhenius correlation predicts the solubility of anti-cancer drugs in supercritical CO from pressure, temperature, and carbon dioxide density. The pre-exponential of the Arrhenius linearly relates to the temperature and carbon dioxide density, and its exponential term is an inverse function of pressure. Moreover, the departure function linearly correlates with the natural logarithm of the ratio of carbon dioxide density to the temperature. The reliability of the proposed correlation is validated using all literature data for solubility of anti-cancer drugs in supercritical CO. Furthermore, the predictive performance of the modified Arrhenius correlation is compared with ten available empirical correlations in the literature. Our developed correlation presents the absolute average relative deviation (AARD) of 9.54% for predicting 316 experimental measurements. On the other hand, the most accurate correlation in the literature presents the AARD = 14.90% over the same database. Indeed, 56.2% accuracy improvement in the solubility prediction of the anti-cancer drugs in supercritical CO is the primary outcome of the current study.

摘要

本研究基于修正的阿伦尼乌斯方程引入了一种通用相关性，用于估算抗癌药物在超临界二氧化碳（CO）中的溶解度。提出了一种组合的阿伦尼乌斯形状项和离析函数来估算抗癌药物在超临界 CO 中的溶解度。该修正的阿伦尼乌斯相关性可从压力、温度和二氧化碳密度预测抗癌药物在超临界 CO 中的溶解度。阿伦尼乌斯的预指数与温度和二氧化碳密度呈线性关系，其指数项是压力的倒数。此外，离析函数与二氧化碳密度与温度的自然对数之比呈线性相关。利用超临界 CO 中抗癌药物溶解度的所有文献数据验证了所提出相关性的可靠性。此外，还将修正的阿伦尼乌斯相关性与文献中十种可用的经验相关性进行了预测性能比较。我们开发的相关性在预测 316 个实验测量值时的绝对平均相对偏差（AARD）为 9.54%。另一方面，文献中最准确的相关性在相同的数据库中 AARD=14.90%。实际上，超临界 CO 中抗癌药物溶解度预测的准确性提高了 56.2%，这是当前研究的主要成果。

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