{"title":"利用简化状态方程法建立某些抗生素在超临界二氧化碳中溶解度的热力学模型","authors":"Mahesh Garlapati̇, Chandrasekhar Garlapati","doi":"10.5541/ijot.1338341","DOIUrl":null,"url":null,"abstract":"Antibiotics are playing crucial role in the treatment of humans since the last few centuries. Their usage has several benefits along with side effects. The efficacy of antibiotics for the treatment of ailments may be retained by controlling the drug dosage. This may be achieved with supercritical fluid technology (SFT). The antibiotic drug solubility in supercritical carbon dioxide (scCO2) is available only at specific temperature and pressure conditions, for effective utilization of SFT, solubility at various conditions are required. Equation of state (EoS) method is used for solubility data modeling and it requires critical properties of the solute, molar volume of the solute and sublimation pressure of the solute along with fugacity coefficient, pressure and temperature. These properties are estimated using group contribution methods. For antibiotics solute critical properties, molar volume and sublimation pressure are unavailable and existing group contribution methods are also not applicable due to the lack of functional group contributions in their techniques. Thus, there is a need to address EoS methodology without using solute properties. Hence, a new EoS methodology for solubility modeling is, proposed without using critical properties of the solute, molar volume of the solute and vapour pressure of the solute. Thus, this study focuses on the development of new solubility model that correlates antibiotics using equation of state (EoS). Importantly, the proposed solubility model does not use the critical properties of the antibiotics. Correlating ability of the proposed model is indicated in terms of regression coefficient and arithmetic average relative deviation percentage (AARD %).","PeriodicalId":0,"journal":{"name":"","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2024-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Thermodynamic Modeling of Solubility of Some Antibiotics in Supercritical Carbon Dioxide Using Simplified Equation of State Approach\",\"authors\":\"Mahesh Garlapati̇, Chandrasekhar Garlapati\",\"doi\":\"10.5541/ijot.1338341\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Antibiotics are playing crucial role in the treatment of humans since the last few centuries. Their usage has several benefits along with side effects. The efficacy of antibiotics for the treatment of ailments may be retained by controlling the drug dosage. This may be achieved with supercritical fluid technology (SFT). The antibiotic drug solubility in supercritical carbon dioxide (scCO2) is available only at specific temperature and pressure conditions, for effective utilization of SFT, solubility at various conditions are required. Equation of state (EoS) method is used for solubility data modeling and it requires critical properties of the solute, molar volume of the solute and sublimation pressure of the solute along with fugacity coefficient, pressure and temperature. These properties are estimated using group contribution methods. For antibiotics solute critical properties, molar volume and sublimation pressure are unavailable and existing group contribution methods are also not applicable due to the lack of functional group contributions in their techniques. Thus, there is a need to address EoS methodology without using solute properties. Hence, a new EoS methodology for solubility modeling is, proposed without using critical properties of the solute, molar volume of the solute and vapour pressure of the solute. Thus, this study focuses on the development of new solubility model that correlates antibiotics using equation of state (EoS). Importantly, the proposed solubility model does not use the critical properties of the antibiotics. 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引用次数: 0
摘要
自过去几个世纪以来,抗生素在人类治疗中发挥着至关重要的作用。使用抗生素有多种好处,同时也有副作用。通过控制药物剂量,可以保持抗生素治疗疾病的疗效。这可以通过超临界流体技术(SFT)来实现。抗生素药物在超临界二氧化碳(scCO2)中的溶解度只能在特定的温度和压力条件下获得,因此要有效利用超临界流体技术,需要在各种条件下获得溶解度。状态方程(EoS)法用于溶解度数据建模,它需要溶质的临界特性、溶质的摩尔体积和溶质的升华压力以及逸度系数、压力和温度。这些属性可通过群体贡献法进行估算。抗生素溶质的临界特性、摩尔体积和升华压无法获得,现有的群贡献方法也因其技术中缺乏官能团贡献而不适用。因此,有必要在不使用溶质特性的情况下解决 EoS 方法问题。因此,我们提出了一种不使用溶质临界特性、溶质摩尔体积和溶质蒸汽压的溶解度建模新 EoS 方法。因此,本研究的重点是利用状态方程(EoS)建立与抗生素相关的新溶解度模型。重要的是,所提出的溶解度模型不使用抗生素的临界特性。所提模型的相关能力体现在回归系数和算术平均相对偏差百分比(AARD %)上。
Thermodynamic Modeling of Solubility of Some Antibiotics in Supercritical Carbon Dioxide Using Simplified Equation of State Approach
Antibiotics are playing crucial role in the treatment of humans since the last few centuries. Their usage has several benefits along with side effects. The efficacy of antibiotics for the treatment of ailments may be retained by controlling the drug dosage. This may be achieved with supercritical fluid technology (SFT). The antibiotic drug solubility in supercritical carbon dioxide (scCO2) is available only at specific temperature and pressure conditions, for effective utilization of SFT, solubility at various conditions are required. Equation of state (EoS) method is used for solubility data modeling and it requires critical properties of the solute, molar volume of the solute and sublimation pressure of the solute along with fugacity coefficient, pressure and temperature. These properties are estimated using group contribution methods. For antibiotics solute critical properties, molar volume and sublimation pressure are unavailable and existing group contribution methods are also not applicable due to the lack of functional group contributions in their techniques. Thus, there is a need to address EoS methodology without using solute properties. Hence, a new EoS methodology for solubility modeling is, proposed without using critical properties of the solute, molar volume of the solute and vapour pressure of the solute. Thus, this study focuses on the development of new solubility model that correlates antibiotics using equation of state (EoS). Importantly, the proposed solubility model does not use the critical properties of the antibiotics. Correlating ability of the proposed model is indicated in terms of regression coefficient and arithmetic average relative deviation percentage (AARD %).