A comparison between semiempirical equations to predict the solubility of pharmaceutical compounds in supercritical carbon dioxide

IF 4.4 3区工程技术 Q2 CHEMISTRY, PHYSICAL Journal of Supercritical Fluids Pub Date : 2010-03-01 Epub Date: 2010-01-25 DOI:10.1016/j.supflu.2010.01.009

Antonio Tabernero, Eva M. Martín del Valle, Miguel Á. Galán

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引用次数: 62

Abstract

The aim of this work is to determine, depending on the operation conditions, which semiempirical equation provides the best fit to solubility data of pharmaceutical compounds in supercritical CO₂. Solubility data from 27 different pharmaceutical solutes were collected from literature and the different density-based models (Chrastil, Adachi-Lu, del Valle-Aguilera, Sparks, Kumar-Johnston, Bartle, Méndez Santiago-Teja) together with the Yu's model and Gordillo's model were employed. The results showed that, in general, Sparks’ equation provides the best fit to the solubility data for this kind of solids in supercritical CO₂. However, at certain specific conditions, the best correlation is obtained using Gordillo's equation. By means of a brief comparison with Peng-Robinson equation of state, semiempirical equations present a more accuracy prediction compared to cubic equations of state, and present no drawbacks such as properties estimation and computational difficulties.

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预测药物化合物在超临界二氧化碳中的溶解度的半经验方程的比较

这项工作的目的是确定，根据操作条件，哪个半经验方程最适合药物化合物在超临界CO2中的溶解度数据。从文献中收集了27种不同药物溶质的溶解度数据，并采用了不同的基于密度的模型(Chrastil、Adachi-Lu、del Valle-Aguilera、Sparks、Kumar-Johnston、Bartle、m ndez Santiago-Teja)以及Yu的模型和Gordillo的模型。结果表明，一般情况下，Sparks方程最适合这类固体在超临界CO2中的溶解度数据。然而，在某些特定条件下，使用Gordillo方程获得的相关性最好。通过与Peng-Robinson状态方程的简单比较，半经验方程比三次状态方程具有更高的预测精度，并且没有性质估计和计算困难等缺点。

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来源期刊

Journal of Supercritical Fluids 工程技术-工程：化工

CiteScore

7.60

自引率

10.30%

发文量

236

审稿时长

56 days

期刊介绍： The Journal of Supercritical Fluids is an international journal devoted to the fundamental and applied aspects of supercritical fluids and processes. Its aim is to provide a focused platform for academic and industrial researchers to report their findings and to have ready access to the advances in this rapidly growing field. Its coverage is multidisciplinary and includes both basic and applied topics. Thermodynamics and phase equilibria, reaction kinetics and rate processes, thermal and transport properties, and all topics related to processing such as separations (extraction, fractionation, purification, chromatography) nucleation and impregnation are within the scope. Accounts of specific engineering applications such as those encountered in food, fuel, natural products, minerals, pharmaceuticals and polymer industries are included. Topics related to high pressure equipment design, analytical techniques, sensors, and process control methodologies are also within the scope of the journal.