Yue Wu, Jia-Hui Shao, Bin Zhu, Minghuang Hong, Guo-Bin Ren* and Ming-Hui Qi*,
{"title":"A型布瓦西坦在12种纯溶剂中的溶解度测定及动态模拟分析","authors":"Yue Wu, Jia-Hui Shao, Bin Zhu, Minghuang Hong, Guo-Bin Ren* and Ming-Hui Qi*, ","doi":"10.1021/acs.jced.4c0052810.1021/acs.jced.4c00528","DOIUrl":null,"url":null,"abstract":"<p >Presented are studies in which the solubility of the antiepileptic drug brivaracetam Form A was evaluated in 12 pure solvents through dynamic methods at different temperatures (from 278.15 to 328.15 K) under atmospheric pressures. The solubility of brivaracetam was found to increase with increasing temperature in all solvents, with the highest solubility observed in alcohols, followed by esters, ethers, and alkanes. Calculations were performed on the van der Waals forces between brivaracetam and the solvent molecules using molecular dynamics to elucidate the dissolution behavior of brivaracetam in various solvents. Further, the electrostatic interaction from the hydrogen bonding energy of brivaracetam in different solvents was calculated, and the sum of the van der Waals interaction and the electrostatic component of the hydrogen bond energy was proposed to explain and predict the solubility of brivaracetam in various solvents. The larger the value is, the greater the solubility will be.</p>","PeriodicalId":42,"journal":{"name":"Journal of Chemical & Engineering Data","volume":"70 2","pages":"1151–1161 1151–1161"},"PeriodicalIF":2.0000,"publicationDate":"2025-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Solubility Measurement and Dynamic Simulation Analysis of the Brivaracetam Form A in 12 Pure Solvents\",\"authors\":\"Yue Wu, Jia-Hui Shao, Bin Zhu, Minghuang Hong, Guo-Bin Ren* and Ming-Hui Qi*, \",\"doi\":\"10.1021/acs.jced.4c0052810.1021/acs.jced.4c00528\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Presented are studies in which the solubility of the antiepileptic drug brivaracetam Form A was evaluated in 12 pure solvents through dynamic methods at different temperatures (from 278.15 to 328.15 K) under atmospheric pressures. The solubility of brivaracetam was found to increase with increasing temperature in all solvents, with the highest solubility observed in alcohols, followed by esters, ethers, and alkanes. Calculations were performed on the van der Waals forces between brivaracetam and the solvent molecules using molecular dynamics to elucidate the dissolution behavior of brivaracetam in various solvents. Further, the electrostatic interaction from the hydrogen bonding energy of brivaracetam in different solvents was calculated, and the sum of the van der Waals interaction and the electrostatic component of the hydrogen bond energy was proposed to explain and predict the solubility of brivaracetam in various solvents. The larger the value is, the greater the solubility will be.</p>\",\"PeriodicalId\":42,\"journal\":{\"name\":\"Journal of Chemical & Engineering Data\",\"volume\":\"70 2\",\"pages\":\"1151–1161 1151–1161\"},\"PeriodicalIF\":2.0000,\"publicationDate\":\"2025-01-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical & Engineering Data\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jced.4c00528\",\"RegionNum\":3,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical & Engineering Data","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jced.4c00528","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Solubility Measurement and Dynamic Simulation Analysis of the Brivaracetam Form A in 12 Pure Solvents
Presented are studies in which the solubility of the antiepileptic drug brivaracetam Form A was evaluated in 12 pure solvents through dynamic methods at different temperatures (from 278.15 to 328.15 K) under atmospheric pressures. The solubility of brivaracetam was found to increase with increasing temperature in all solvents, with the highest solubility observed in alcohols, followed by esters, ethers, and alkanes. Calculations were performed on the van der Waals forces between brivaracetam and the solvent molecules using molecular dynamics to elucidate the dissolution behavior of brivaracetam in various solvents. Further, the electrostatic interaction from the hydrogen bonding energy of brivaracetam in different solvents was calculated, and the sum of the van der Waals interaction and the electrostatic component of the hydrogen bond energy was proposed to explain and predict the solubility of brivaracetam in various solvents. The larger the value is, the greater the solubility will be.
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.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
