Correlation of the solubility of isoniazid in some aqueous cosolvent mixtures using different mathematical models

IF 1.5 4区 工程技术 Q3 ENGINEERING, CHEMICAL
Yasser Leonid Cuellar-Carmona, Nestor Enrique Cerquera, Rossember Edén Cardenas-Torres, Claudia Patricia Ortiz, Fleming Martínez, Daniel Ricardo Delgado
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引用次数: 0

Abstract

Solubility is one of the most important physicochemical properties, because it is related to some industrial processes such as: formulation, preformulation, purification and quantification. The experimental determination of solubility requires rigorous processes that involve a significant amount of resources. In this context, mathematical models allow estimating solubility under conditions different from the experimental ones from a limited number of data. The objective of this research was to evaluate the pertinence of 10 mathematical models (Extended Hildebrand, van’t Hoff, Two-parameter Weibull, Buchowski–Ksiazczak \(\lambda h\), van’t Hoff-Yaws, Apelblat, Wilson, NRTL, Modified Wilson and van’t Hoff-Modified Wilson) in the calculation of the solubility of isoniazid in PEG 200 (1) + Water (2) cosolvent mixtures, the parameters of each model were calculated using Python, Pandas and the NumPy and SciPy library. Once each model was evaluated, two models were defined as the best alternatives based on their predictive power and mathematical simplicity. Thus, the van’t Hoff and Modified Wilson models were combined to obtain an equation that allows the calculation of solubility as a function of temperature and cosolvent composition, obtaining MRD% less than 3.0. In conclusion, mathematical models represent a good prediction tool being a potential alternative in relation to the optimization of some industrial processes related to solubility.

Abstract Image

使用不同数学模型对异烟肼在某些水性共溶剂混合物中的溶解度进行相关分析
溶解度是最重要的物理化学特性之一,因为它与一些工业流程有关,如配方、预配制、纯化和定量。溶解度的实验测定需要严格的过程,涉及大量资源。在这种情况下,数学模型可以从有限的数据中估算出不同于实验条件下的溶解度。这项研究的目的是评估 10 个数学模型(扩展希尔德布兰德模型、范特霍夫模型、双参数威布尔模型、Buchowski-Ksiazczak 模型、范特霍夫-Yaws 模型、Apelblat 模型、威尔逊模型、NRTL、在计算异烟肼在 PEG 200 (1) + 水 (2) 共溶剂混合物中的溶解度时,使用 Python、Pandas 以及 NumPy 和 SciPy 库计算了每个模型的参数。对每个模型进行评估后,根据其预测能力和数学简洁性,确定了两个最佳模型。因此,将 van't Hoff 模型和修正威尔逊模型结合起来,得到了一个可以计算溶解度与温度和共溶剂组成的函数关系的方程,从而得到小于 3.0 的 MRD%。总之,数学模型是一种很好的预测工具,是优化某些与溶解度有关的工业流程的潜在替代方法。
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来源期刊
Brazilian Journal of Chemical Engineering
Brazilian Journal of Chemical Engineering 工程技术-工程:化工
CiteScore
2.50
自引率
0.00%
发文量
84
审稿时长
6.8 months
期刊介绍: The Brazilian Journal of Chemical Engineering is a quarterly publication of the Associação Brasileira de Engenharia Química (Brazilian Society of Chemical Engineering - ABEQ) aiming at publishing papers reporting on basic and applied research and innovation in the field of chemical engineering and related areas.
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