使用参考溶剂方法预测二元混合物中的硫胺溶解度
Piotr Cysewski1, Maciej Przybyłek1, Tomasz Jeliński1
1Department of Physical Chemistry, Faculty of Pharmacy, Ludwik Rydgier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Toruń, Poland.
Polimery w medycynie
|February 5, 2024
概括
这项研究验证了对二元溶剂中硫胺溶解度的数据处理方法,提高了理论建模的准确性. 该方法确保了药物研究和溶剂选择的一致数据.
科学领域:
- 制药科学 制药科学
- 物理化学 物理化学
- 计算化学的计算化学
背景情况:
- 溶解性是活性药物成分的关键物理化学性质.
- 优化溶解介质包括平衡可溶性与环境影响,毒性和成本.
- 准确的可溶性数据至关重要,但往往不一致,需要理论支持.
研究的目的:
- 评估硫胺在二元溶剂中的参考溶解度方法的准确性.
- 通过数据策划,解决公布的硫胺溶性数据中的不一致性.
- 展示一种用于理论建模的可溶性数据集策划的方法.
主要方法:
- 使用振动瓶方法和紫外线光谱测量的试验性溶解度确定.
- 通过真实溶剂的导体样选模型 (COSMO-RS) 进行计算可溶性预测.
- 数据策划涉及理论和实验确认,以解决数据不一致的问题.
主要成果:
- 在乙酸乙混合物中观察到硫胺溶解度的高误差值,实验证实了这一点.
- 对同类乙酸的扩展溶解度测量证实了这些发现.
- 拟议的数据策划方法证明对二元混合物中硫胺的溶解性有效.
结论:
- 连贯的可溶性数据对于理论调查,模型参数化和机器学习至关重要.
- 展示的方法确保了对二元混合物中硫胺溶解度的一致数据集.
- 这种方法作为一种定性工具,用于在实验查中合理选择溶剂.
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