{"title":"用于关联药物化合物在超临界二氧化碳中溶解度的 UNIFAC 和 Wilson 模型","authors":"Vikram Ramalingam, Chandrasekhar Garlapati","doi":"10.1016/j.fluid.2024.114191","DOIUrl":null,"url":null,"abstract":"<div><p>New thermodynamic correlations were proposed for the solubility of pharmaceutical compounds in supercritical carbon dioxide based on the solid-liquid equilibrium model. The activity coefficient models proposed in the study were based on Universal quasi-chemical Functional Group Activity Coefficient and Wilson models. The pharmaceutical drug compounds used in this study belong to anticancer, antibiotics, anti-androgenic, non-steroidal anti-inflammatory drugs, anti-prostatic tumour drugs and antiemetic drugs. The correlating ability of the proposed models was discussed in terms of various statistical parameters. Further, the proposed model results were compared with six existing solid-fluid equilibrium model results. It was found that the newly proposed models were more promising than those of existing solid-fluid equilibrium models. The correlating ability of the proposed models was discussed in terms of various statistical parameters.</p></div>","PeriodicalId":12170,"journal":{"name":"Fluid Phase Equilibria","volume":"586 ","pages":"Article 114191"},"PeriodicalIF":2.8000,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"UNIFAC and Wilson models to correlate solubility of pharmaceutical compounds in supercritical carbon dioxide\",\"authors\":\"Vikram Ramalingam, Chandrasekhar Garlapati\",\"doi\":\"10.1016/j.fluid.2024.114191\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>New thermodynamic correlations were proposed for the solubility of pharmaceutical compounds in supercritical carbon dioxide based on the solid-liquid equilibrium model. The activity coefficient models proposed in the study were based on Universal quasi-chemical Functional Group Activity Coefficient and Wilson models. The pharmaceutical drug compounds used in this study belong to anticancer, antibiotics, anti-androgenic, non-steroidal anti-inflammatory drugs, anti-prostatic tumour drugs and antiemetic drugs. The correlating ability of the proposed models was discussed in terms of various statistical parameters. Further, the proposed model results were compared with six existing solid-fluid equilibrium model results. It was found that the newly proposed models were more promising than those of existing solid-fluid equilibrium models. The correlating ability of the proposed models was discussed in terms of various statistical parameters.</p></div>\",\"PeriodicalId\":12170,\"journal\":{\"name\":\"Fluid Phase Equilibria\",\"volume\":\"586 \",\"pages\":\"Article 114191\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-08-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Fluid Phase Equilibria\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0378381224001675\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fluid Phase Equilibria","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0378381224001675","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
UNIFAC and Wilson models to correlate solubility of pharmaceutical compounds in supercritical carbon dioxide
New thermodynamic correlations were proposed for the solubility of pharmaceutical compounds in supercritical carbon dioxide based on the solid-liquid equilibrium model. The activity coefficient models proposed in the study were based on Universal quasi-chemical Functional Group Activity Coefficient and Wilson models. The pharmaceutical drug compounds used in this study belong to anticancer, antibiotics, anti-androgenic, non-steroidal anti-inflammatory drugs, anti-prostatic tumour drugs and antiemetic drugs. The correlating ability of the proposed models was discussed in terms of various statistical parameters. Further, the proposed model results were compared with six existing solid-fluid equilibrium model results. It was found that the newly proposed models were more promising than those of existing solid-fluid equilibrium models. The correlating ability of the proposed models was discussed in terms of various statistical parameters.
期刊介绍：
Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results.
Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.
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