相关实验视频
Updated: Jan 9, 2026

06:15
Preparation of Binary and Ternary Deep Eutectic Systems
Published on: October 31, 2019
12.6K
基于数据的分类可溶性空间在深层乳化溶剂:破译驱动力使用PCA和K-意味着集群的驱动力
Piotr Cysewski1, Maciej Przybyłek1, Tomasz Jeliński1
1Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland.
Molecules (Basel, Switzerland)
|December 11, 2025
概括
这项研究引入了一种数据驱动的框架,用于预测在深溶解剂 (DES) 中的药物溶解度,超越试错. 该方法将DES药物组合分为四种可溶性模式,用于合理的配方设计.
科学领域:
- 制药科学 制药科学
- 物理化学 物理化学
- 计算化学计算化学
背景情况:
- 传统的药物配方依赖于经验查,这是低效的.
- 深度浸泡溶剂 (DES) 为药物输送提供可调节的特性,但需要合理设计才能达到最佳溶解度.
- 预测DES中的药物溶解度对于有效的药物开发至关重要.
研究的目的:
- 开发一个数据驱动的框架来分类和预测在DESs中的药物溶解度.
- 通过超越实证方法来实现理性的配方设计.
- 在各种DES中确定影响药物溶解性的关键因素.
主要方法:
- 对多个DES的21种药物化合物的2010年溶解度测量的分析.
- 主要组件分析 (PCA) 将16个COSMO-RS描述符缩小到四个可解释的维度.
- K-意味着集群,以确定不同的药物-DES溶解性模式.
主要成果:
- PCA确定了两个关键因素:全球溶解倾向 (PC1) 和特定相互作用互补性 (PC2).
- 确定了四种不同的可溶性模式,对DES药物组合进行了分类.
- 胆化物显示出广泛的效用,而薄荷和贝他因则表现出专门的作用.
- 案例研究表明了溶解性模式如何指导配方策略.
结论:
- 集成的PCA集群框架将DES开发从选转变为有针对性的设计.
- 该分类学为制定科学家提供了对DES选择的合理方法.
- 这种方法通过提供对溶解机制的基本见解,加速了可持续的制药配方.
相关概念视频
Factors Affecting Solubility
36.5K
Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Chȃtelier’s principle. Consider the dissolution of silver iodide:
36.5K
Entropy and Solvation
8.2K
The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ...
8.2K
Physical Properties Affecting Solubility
26.0K
Solutions of Gases in Liquids
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
26.0K
Solubility
20.8K
Solution, Solubility, and Solubility Equilibrium
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
20.8K
Solubility Equilibria: Overview
1.3K
When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
Solubility is important in biological and environmental processes. A notable...
1.3K
Solubility Equilibria
56.5K
Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
The...
56.5K

