Solubility Determination and Thermodynamic Model Analysis of Adefovir in Different Solvents from 278.15 to 328.15 K

IF 2 3区工程技术 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of Chemical & Engineering Data Pub Date : 2024-04-06 DOI:10.1021/acs.jced.3c00700

Xianteng Meng, Haijun Yan, Wenge Yang* and Yonghong Hu*,

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Abstract

In this experiment, we used eight pure solvents and three binary solvents to measure the solubility data of adefovir (AF) in the temperature range of 278.15–323.15 K. To ensure the accuracy of these data, we employed thermodynamic models to fit the data and assess their accuracy. We observed that the solubility of adefovir in all solvents increased with the temperature. Among the pure solvents, DMF exhibited the highest solubility of adefovir, while the solubility of adefovir in toluene was the lowest. The solubility of adefovir improved as the positive solvent’s molar fraction increased in the binary solvent mixtures. All five models effectively fitted the solubility data, and the reliability of the results was confirmed by comparing the relative average deviation (RAD) and the root-mean-square deviation (RMSD) for each model. In conclusion, the modified Apelblat model was found to be more effective for pure solvents, while the CNIBS/R–K model demonstrated superior performance for binary solvents. Additionally, analysis of the pure solvent parameters using the KAT-LSER model revealed that the hydrogen bonding alkalinity of the solvents was the main factor influencing the solubility of adefovir in the solvent.

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阿德福韦酯在 278.15 至 328.15 K 不同溶剂中的溶解度测定和热力学模型分析

在本实验中，我们使用了八种纯溶剂和三种二元溶剂来测量阿德福韦酯（AF）在 278.15-323.15 K 温度范围内的溶解度数据。为了确保这些数据的准确性，我们采用了热力学模型来拟合数据并评估其准确性。我们观察到，阿德福韦酯在所有溶剂中的溶解度均随温度升高而增加。在纯溶剂中，DMF 中阿德福韦酯的溶解度最高，而阿德福韦酯在甲苯中的溶解度最低。在二元溶剂混合物中，阿德福韦酯的溶解度随着正溶剂摩尔分数的增加而提高。所有五个模型都有效地拟合了溶解度数据，并通过比较每个模型的相对平均偏差（RAD）和均方根偏差（RMSD）证实了结果的可靠性。总之，经改进的 Apelblat 模型对纯溶剂更为有效，而 CNIBS/R-K 模型则对二元溶剂表现出更优越的性能。此外，使用 KAT-LSER 模型对纯溶剂参数进行分析后发现，溶剂的氢键碱度是影响阿德福韦酯在溶剂中溶解度的主要因素。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical & Engineering Data 工程技术-工程：化工

CiteScore

5.20

自引率

19.20%

发文量

324

审稿时长

2.2 months

期刊介绍： The Journal of Chemical & Engineering Data is a monthly journal devoted to the publication of data obtained from both experiment and computation, which are viewed as complementary. It is the only American Chemical Society journal primarily concerned with articles containing data on the phase behavior and the physical, thermodynamic, and transport properties of well-defined materials, including complex mixtures of known compositions. While environmental and biological samples are of interest, their compositions must be known and reproducible. As a result, adsorption on natural product materials does not generally fit within the scope of Journal of Chemical & Engineering Data.