{"title":"A new model to correlate solubility of drug compounds in supercritical carbon dioxide","authors":"Amrithaa Raghavan , Ratna Surya Alwi , Geetha Devi M , Chandrasekhar Garlapati","doi":"10.1016/j.ctta.2025.100177","DOIUrl":null,"url":null,"abstract":"<div><div>A new solubility model based on enhancement factor concept is proposed to correlate solubility of drug compounds in supercritical carbon dioxide (SCCO<sub>2</sub>). The correlating ability of the new model is compared with existing solubility model. The proposed model and existing models were tested with twenty nine drug-supercritical carbon dioxide systems reported in the literature. The proposed model correlating performance is indicated in terms of absolute relative deviation percentage. Additionally, Akaike's Information Criterion (AIC) was used to assess the model's performance compared with existing solubility model. The results show the compared to existing solubility model, the proposed model accurately correlates the solubility.The global absolute average relative deviation percentage for the existing model and proposed new model are 22.17 % and 16.11 % respectively.</div></div>","PeriodicalId":9781,"journal":{"name":"Chemical Thermodynamics and Thermal Analysis","volume":"18 ","pages":"Article 100177"},"PeriodicalIF":0.0000,"publicationDate":"2025-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Thermodynamics and Thermal Analysis","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2667312625000173","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
A new solubility model based on enhancement factor concept is proposed to correlate solubility of drug compounds in supercritical carbon dioxide (SCCO2). The correlating ability of the new model is compared with existing solubility model. The proposed model and existing models were tested with twenty nine drug-supercritical carbon dioxide systems reported in the literature. The proposed model correlating performance is indicated in terms of absolute relative deviation percentage. Additionally, Akaike's Information Criterion (AIC) was used to assess the model's performance compared with existing solubility model. The results show the compared to existing solubility model, the proposed model accurately correlates the solubility.The global absolute average relative deviation percentage for the existing model and proposed new model are 22.17 % and 16.11 % respectively.
提出了一种基于增强因子概念的新溶解度模型来关联药物化合物在超临界二氧化碳中的溶解度。将新模型与现有溶解度模型的相关能力进行了比较。提出的模型和现有的模型与文献中报道的29个药物超临界二氧化碳系统进行了测试。提出的模型以绝对相对偏差百分比表示相关性能。采用赤池信息准则(Akaike’s Information Criterion, AIC)与现有溶解度模型进行比较,评价模型的性能。结果表明,与现有的溶解度模型相比,该模型能较准确地反映溶解度。现有模型和新模型的全球绝对平均相对偏差率分别为22.17%和16.11%。