COSMO-SAC预测药物在聚合物中的溶解度

IF 5.5 3区工程技术 Q1 ENGINEERING, CHEMICAL

Journal of the Taiwan Institute of Chemical Engineers Pub Date : 2025-05-16 DOI:10.1016/j.jtice.2025.106177

Xiao-Ci Lin, Hung-Cheng Huang, Chieh-Ming Hsieh

{"title":"COSMO-SAC预测药物在聚合物中的溶解度","authors":"Xiao-Ci Lin, Hung-Cheng Huang, Chieh-Ming Hsieh","doi":"10.1016/j.jtice.2025.106177","DOIUrl":null,"url":null,"abstract":"<div><h3>Background</h3><div>For drugs categorized in Class II of the Biopharmaceutics Classification System, i.e., drugs with low solubility and high permeability, incorporating polymers to create an amorphous solid dispersion (ASD) is recognized as a strategy to mitigate its low solubility issue. However, ASDs may exist in a thermodynamically metastable state under certain composition conditions at storage temperature, resulting in recrystallization and phase separation over time. Thermodynamic phase diagrams for drug/polymer binary systems, which consist of drug solubility versus temperature and glass-transition temperature versus drug content curves, provide essential information for designing an optimal ASD.</div></div><div><h3>Methods</h3><div>The COSMO-SAC model is applied to predict drug solubility in polymers at different temperatures, and its accuracy is evaluated using solubility data from 59 drug-polymer binary systems composed of 19 drugs and 22 polymers with varying molecular weights and types. The well-known Gordon-Taylor model is used to describe the relationship between glass-transition temperatures and drug compositions.</div></div><div><h3>Significant Findings</h3><div>The solubility predicted by the COSMO-SAC model without predetermined species-specific parameters or empirical binary interaction parameters is comparable to that predicted from other models. This study highlights the potential for generating a thermodynamic phase diagram by combining the results from the COSMO-SAC model and the Gordon-Taylor equation.</div></div>","PeriodicalId":381,"journal":{"name":"Journal of the Taiwan Institute of Chemical Engineers","volume":"173 ","pages":"Article 106177"},"PeriodicalIF":5.5000,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Prediction of drug solubility in polymer with COSMO-SAC\",\"authors\":\"Xiao-Ci Lin, Hung-Cheng Huang, Chieh-Ming Hsieh\",\"doi\":\"10.1016/j.jtice.2025.106177\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Background</h3><div>For drugs categorized in Class II of the Biopharmaceutics Classification System, i.e., drugs with low solubility and high permeability, incorporating polymers to create an amorphous solid dispersion (ASD) is recognized as a strategy to mitigate its low solubility issue. However, ASDs may exist in a thermodynamically metastable state under certain composition conditions at storage temperature, resulting in recrystallization and phase separation over time. Thermodynamic phase diagrams for drug/polymer binary systems, which consist of drug solubility versus temperature and glass-transition temperature versus drug content curves, provide essential information for designing an optimal ASD.</div></div><div><h3>Methods</h3><div>The COSMO-SAC model is applied to predict drug solubility in polymers at different temperatures, and its accuracy is evaluated using solubility data from 59 drug-polymer binary systems composed of 19 drugs and 22 polymers with varying molecular weights and types. The well-known Gordon-Taylor model is used to describe the relationship between glass-transition temperatures and drug compositions.</div></div><div><h3>Significant Findings</h3><div>The solubility predicted by the COSMO-SAC model without predetermined species-specific parameters or empirical binary interaction parameters is comparable to that predicted from other models. This study highlights the potential for generating a thermodynamic phase diagram by combining the results from the COSMO-SAC model and the Gordon-Taylor equation.</div></div>\",\"PeriodicalId\":381,\"journal\":{\"name\":\"Journal of the Taiwan Institute of Chemical Engineers\",\"volume\":\"173 \",\"pages\":\"Article 106177\"},\"PeriodicalIF\":5.5000,\"publicationDate\":\"2025-05-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the Taiwan Institute of Chemical Engineers\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1876107025002305\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Taiwan Institute of Chemical Engineers","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1876107025002305","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}

引用次数: 0

摘要

对于生物制药分类系统第二类药物，即低溶解度和高渗透性的药物，将聚合物结合形成非晶固体分散体（ASD）被认为是缓解其低溶解度问题的一种策略。然而，在一定的成分条件下，asd可能在储存温度下以热力学亚稳态存在，随着时间的推移导致再结晶和相分离。药物/聚合物二元体系的热力学相图包括药物溶解度随温度的变化曲线和玻璃化转变温度随药物含量的变化曲线，为设计最佳ASD提供了重要信息。方法应用cosmos - sac模型预测不同温度下药物在聚合物中的溶解度，并利用由19种药物和22种不同分子量和类型的聚合物组成的59种药物-聚合物二元体系的溶解度数据对模型的准确性进行评价。著名的Gordon-Taylor模型被用来描述玻璃化转变温度和药物成分之间的关系。COSMO-SAC模型预测的溶解度与其他模型预测的溶解度相当，没有预定的物种特异性参数或经验二元相互作用参数。这项研究强调了通过结合cosmos - sac模型和Gordon-Taylor方程的结果来生成热力学相图的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Prediction of drug solubility in polymer with COSMO-SAC

Background

For drugs categorized in Class II of the Biopharmaceutics Classification System, i.e., drugs with low solubility and high permeability, incorporating polymers to create an amorphous solid dispersion (ASD) is recognized as a strategy to mitigate its low solubility issue. However, ASDs may exist in a thermodynamically metastable state under certain composition conditions at storage temperature, resulting in recrystallization and phase separation over time. Thermodynamic phase diagrams for drug/polymer binary systems, which consist of drug solubility versus temperature and glass-transition temperature versus drug content curves, provide essential information for designing an optimal ASD.

Methods

The COSMO-SAC model is applied to predict drug solubility in polymers at different temperatures, and its accuracy is evaluated using solubility data from 59 drug-polymer binary systems composed of 19 drugs and 22 polymers with varying molecular weights and types. The well-known Gordon-Taylor model is used to describe the relationship between glass-transition temperatures and drug compositions.

Significant Findings

The solubility predicted by the COSMO-SAC model without predetermined species-specific parameters or empirical binary interaction parameters is comparable to that predicted from other models. This study highlights the potential for generating a thermodynamic phase diagram by combining the results from the COSMO-SAC model and the Gordon-Taylor equation.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of the Taiwan Institute of Chemical Engineers 工程技术-工程：化工

CiteScore

9.10

自引率

14.00%

发文量

362

审稿时长

35 days

期刊介绍： Journal of the Taiwan Institute of Chemical Engineers (formerly known as Journal of the Chinese Institute of Chemical Engineers) publishes original works, from fundamental principles to practical applications, in the broad field of chemical engineering with special focus on three aspects: Chemical and Biomolecular Science and Technology, Energy and Environmental Science and Technology, and Materials Science and Technology. Authors should choose for their manuscript an appropriate aspect section and a few related classifications when submitting to the journal online.