通过调整压力和温度来分析口服固体剂制剂溶解度变化的机器学习分析
Ahmed A Lahiq1, Abdullah A Alshehri2, Shaker T Alsharif3
1Department of Pharmaceutics, College of Pharmacy, Najran University, Najran, 66262, Saudi Arabia. aalahiq@nu.edu.sa.
Scientific reports
|December 10, 2025
概括
这项研究使用机器学习模型准确预测了托尔芬胺酸溶解度和超临界二氧化碳 (SC-CO2) 密度. 通过黑猩猩优化算法 (ChOA) 优化的ADA-GPR模型显示了这两种属性的优异预测性能.
科学领域:
- 计算化学和材料科学.
- 机器学习在化学工程中的应用.
背景情况:
- 准确预测化学性质,如溶解度和密度,对于工业过程至关重要.
- 超临界二氧化碳 (SC-CO2) 是各种化学和制药应用中的关键溶剂.
- 托尔芬胺酸的溶解性对于药物配方和输送非常重要.
研究的目的:
- 开发和评估用于预测托尔芬胺酸溶解度和SC-CO2密度的机器学习模型.
- 使用Chimp优化算法 (ChOA) 来优化模型超参数.
- 为制药和化学工业提供可靠的预测工具.
主要方法:
- 使用温度和压力作为输入特征的数据集.
- 使用了三个机器学习模型:ADA-GPR,ADA-SVR和ADA-LR.
- 使用"黑猩猩优化算法" (ChOA) 优化模型超参数.
主要成果:
- 在预测托尔芬胺酸溶解度 (R平方:0.98806) 和SC-CO2密度 (R平方:0.99265) 方面,ADA-GPR实现了高准确度.
- 在这两种预测中,ADA-SVR和ADA-LR也表现出了竞争力.
- 采用CHOA算法有效地提高了机器学习模型的性能.
结论:
- 机器学习模型,特别是使用CHOA优化的ADA-GPR,对于预测托尔芬胺酸溶解度和SC-CO2密度是有效的.
- 开发的模型为优化制药和化学行业流程提供了有价值的工具.
- 这项研究解决了溶解度和密度确定中的关键预测挑战.
相关概念视频
Drug Dissolution: Requirements and Profile Comparison
211
The acceptance criteria for dissolution profile data are anchored in Q values, representing the percentage of drug dissolved within a specified period. This assessment unfolds in three stages:First Stage: The test passes if all six drug dosage units are equal to or greater than Q plus 5%; otherwise, the sample proceeds to the second stage.Second Stage: The average of twelve units must be equal to or greater than Q, with no unit falling below Q - 15% to pass; if not, it progresses to the final...
211
Bioavailability Enhancement: Drug Solubility Enhancement
197
Body:Bioavailability is a critical factor in determining a drug's effectiveness. It refers to the proportion of a drug that enters the circulation when introduced into the body and is, as a result, able to have an active effect. Enhancing bioavailability is essential for drugs with poor solubility, as it can significantly impact their therapeutic efficacy. Various methods are employed to increase the solubility of drugs, thereby enhancing their bioavailability.Micronization and nanonization are...
197
Factors Influencing Drug Absorption: Pharmaceutical Parameters
377
Solid dosage forms such as tablets and capsules undergo rigorous manufacturing processes to ensure stability and effectiveness. Their dissolution and absorption properties are influenced significantly by the choice of excipients (inactive ingredients that serve various roles in the formulation), and the methodology applied during production. The manufacturing parameters, such as compression force and granulation techniques, significantly affect dissolution rates. Elevated compression forces...
377
Factors Affecting Dissolution: Particle Size and Effective Surface Area
1.5K
Dissolution kinetics, an essential aspect of oral drug delivery, is significantly influenced by the drug's particle size. According to the Noyes-Whitney dissolution model, the dissolution rate correlates directly with the drug's surface area. The larger the surface area, the higher the drug's solubility in water, leading to a faster drug dissolution rate. Reducing particle size increases the effective surface area, enhancing the dissolution process. Micronization and nanosizing are...
1.5K
Pharmaceutical Alternatives: Polymorphic Form-Related and Particle Size-Related Therapeutic Nonequivalence
134
Changes in polymorphic forms can significantly influence the bioavailability of poorly soluble drugs. Although the FDA defines pharmaceutical equivalence based on having the same active ingredient, dosage form, and route of administration, it does not automatically disqualify products with different polymorphic forms. This means two products with different polymorphs can still be deemed pharmaceutically equivalent. However, polymorphic differences can affect properties like wettability,...
134
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism
645
Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
645


