通过各种热力学和混合机器学习方法对药品在超临界溶剂中的溶解度进行全面研究
Yang Yu1, Chen Sun2, Wenxiao Jiang3
1Pharmacy Department, Shandong University Qilu Hospital (Qingdao), Shandong, 266035, China.
International journal of pharmaceutics
|August 13, 2024
概括
这项研究使用热力学和机器学习模型评估了药物在超临界CO2中的溶解性. 在SRK和UNIQUAC模型中,Febuxostat和Chlorpromazine可溶性预测的准确度很高.
科学领域:
- 制药科学 制药科学
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
背景情况:
- 超临界二氧化碳 (scCO2) 是创新药物输送系统的关键技术.
- 精确测量药物在scCO2中的溶解度对于工艺开发至关重要.
- 传统的热力学模型和新兴的机器学习方法正在探索可溶性预测.
研究的目的:
- 使用热力学模型理论评估Febuxostat和Chlorpromazine的超临界溶解度.
- 应用混合机器学习模型 (PO-GPR,PO-KNN) 来预测scCO2中的药物溶解度.
- 将这些模型的准确性与实验数据进行比较.
主要方法:
- 热力学模型:-罗宾逊 (PR),索瓦-雷德利希-克旺 (SRK),UNIQUAC,以及威尔逊.
- 混合机器学习模型:预测优化-高斯过程回归 (PO-GPR) 和预测优化-K-近邻 (PO-KNN).
- 使用先前报告的实验可溶性数据进行验证.
主要成果:
- 与PR模型相比,SRK模型在两种药物中都显示出更高的准确性 (平均R_adj=0.995).
- UNIQUAC模型的表现优于威尔逊模型 (平均R_adj > 0.985).
- 两种混合机器学习模型都在预测超临界溶解度方面表现出色.
结论:
- 热力学模型,特别是SRK和UNIQUAC,为Febuxostat和Chlorpromazine在scCO2中的溶解性提供了可靠的预测.
- 混合机器学习模型为准确的可溶性预测提供了强大的替代方案.
- 这些发现支持基于scCO2的药物输送系统的优化.
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