盐酸大观霉素五水合物在三种二元溶剂中的溶解度测量、模型相关性和溶剂效应分析

IF 16.4 1区 化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-06-03 DOI:10.1007/s10953-024-01385-5
Dechen Wang, Yu Zhou, Chunyan Liu, Ying Bao
{"title":"盐酸大观霉素五水合物在三种二元溶剂中的溶解度测量、模型相关性和溶剂效应分析","authors":"Dechen Wang,&nbsp;Yu Zhou,&nbsp;Chunyan Liu,&nbsp;Ying Bao","doi":"10.1007/s10953-024-01385-5","DOIUrl":null,"url":null,"abstract":"<div><p>The solubility data of spectinomycin dihydrochloride pentahydrate (SDP) in three binary solvents were determined over a temperature range of 278.15–318.15 K by the gravimetric method. Among the selected binary solvents, the solubility of SDP increased with the rise in temperature and initial methanol composition of binary solvents, and the general order of solubility of SDP under the same conditions was: (methanol + ethanol) &gt; (methanol + <i>n-</i>propanol) &gt; (methanol + <i>i-</i>propanol). Subsequently, solubility–temperature models including van’t Hoff equation, <i>λh</i> equation, Yaws equation, and Apelblat equation; solubility–solvent composition models including general single model; solubility–temperature and solvent composition models including NRTL equation and modified Jouyban–Acree model were used to correlate the solubility data. Regarding the application of the NRTL equation in binary solvent systems, the influence of solvent composition on model parameters was first taken into account by introducing a solvent composition correction factor, thereby exhibiting an enhancement in fitting accuracy. To gain deeper insights into the dissolving behavior of SDP, molecular electrostatic potential surface, Hirshfeld surface analysis and the KAT-LSER model were applied to analyze the molecular interactions between SDP molecules and the solvent effects. Meanwhile, entire solubility data in three binary solvent systems at 298.15 K were associated as a function of solvent properties on the basis of KAT-LSER model. The results revealed that SDP primarily acts as hydrogen bond acceptors in solution, and polar interactions between SDP and solvent molecules can play a crucial role in promoting the dissolution of SDP.</p></div>","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Solubility Measurement, Model Correlation, and Solvent Effect Analysis of Spectinomycin Dihydrochloride Pentahydrate in Three Binary Solvents\",\"authors\":\"Dechen Wang,&nbsp;Yu Zhou,&nbsp;Chunyan Liu,&nbsp;Ying Bao\",\"doi\":\"10.1007/s10953-024-01385-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The solubility data of spectinomycin dihydrochloride pentahydrate (SDP) in three binary solvents were determined over a temperature range of 278.15–318.15 K by the gravimetric method. Among the selected binary solvents, the solubility of SDP increased with the rise in temperature and initial methanol composition of binary solvents, and the general order of solubility of SDP under the same conditions was: (methanol + ethanol) &gt; (methanol + <i>n-</i>propanol) &gt; (methanol + <i>i-</i>propanol). Subsequently, solubility–temperature models including van’t Hoff equation, <i>λh</i> equation, Yaws equation, and Apelblat equation; solubility–solvent composition models including general single model; solubility–temperature and solvent composition models including NRTL equation and modified Jouyban–Acree model were used to correlate the solubility data. Regarding the application of the NRTL equation in binary solvent systems, the influence of solvent composition on model parameters was first taken into account by introducing a solvent composition correction factor, thereby exhibiting an enhancement in fitting accuracy. To gain deeper insights into the dissolving behavior of SDP, molecular electrostatic potential surface, Hirshfeld surface analysis and the KAT-LSER model were applied to analyze the molecular interactions between SDP molecules and the solvent effects. Meanwhile, entire solubility data in three binary solvent systems at 298.15 K were associated as a function of solvent properties on the basis of KAT-LSER model. The results revealed that SDP primarily acts as hydrogen bond acceptors in solution, and polar interactions between SDP and solvent molecules can play a crucial role in promoting the dissolution of SDP.</p></div>\",\"PeriodicalId\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.4000,\"publicationDate\":\"2024-06-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10953-024-01385-5\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10953-024-01385-5","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

采用重量法测定了五水合盐酸光谱霉素(SDP)在三种二元溶剂中的溶解度数据,温度范围为 278.15-318.15 K。在所选的二元溶剂中,SDP的溶解度随着温度的升高和二元溶剂中初始甲醇成分的增加而增加,在相同条件下,SDP溶解度的一般顺序为:(甲醇+乙醇)>;(甲醇+正丙醇)>;(甲醇+异丙醇)。随后,采用了溶解度-温度模型(包括范特霍夫方程、λh 方程、Yaws 方程和 Apelblat 方程)、溶解度-溶剂组成模型(包括一般单一模型)、溶解度-温度和溶剂组成模型(包括 NRTL 方程和修正的 Jouyban-Acree 模型)来关联溶解度数据。在二元溶剂体系中应用 NRTL 方程时,首先考虑了溶剂组成对模型参数的影响,引入了溶剂组成校正因子,从而提高了拟合精度。为了深入了解 SDP 的溶解行为,应用分子静电位面、Hirshfeld 表面分析和 KAT-LSER 模型分析了 SDP 分子间的相互作用和溶剂效应。同时,在 KAT-LSER 模型的基础上,将 SDP 在 298.15 K 下三种二元溶剂体系中的全部溶解度数据作为溶剂性质的函数进行了关联分析。结果表明,SDP 在溶液中主要作为氢键受体,SDP 与溶剂分子之间的极性相互作用对促进 SDP 的溶解起着至关重要的作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
Solubility Measurement, Model Correlation, and Solvent Effect Analysis of Spectinomycin Dihydrochloride Pentahydrate in Three Binary Solvents

The solubility data of spectinomycin dihydrochloride pentahydrate (SDP) in three binary solvents were determined over a temperature range of 278.15–318.15 K by the gravimetric method. Among the selected binary solvents, the solubility of SDP increased with the rise in temperature and initial methanol composition of binary solvents, and the general order of solubility of SDP under the same conditions was: (methanol + ethanol) > (methanol + n-propanol) > (methanol + i-propanol). Subsequently, solubility–temperature models including van’t Hoff equation, λh equation, Yaws equation, and Apelblat equation; solubility–solvent composition models including general single model; solubility–temperature and solvent composition models including NRTL equation and modified Jouyban–Acree model were used to correlate the solubility data. Regarding the application of the NRTL equation in binary solvent systems, the influence of solvent composition on model parameters was first taken into account by introducing a solvent composition correction factor, thereby exhibiting an enhancement in fitting accuracy. To gain deeper insights into the dissolving behavior of SDP, molecular electrostatic potential surface, Hirshfeld surface analysis and the KAT-LSER model were applied to analyze the molecular interactions between SDP molecules and the solvent effects. Meanwhile, entire solubility data in three binary solvent systems at 298.15 K were associated as a function of solvent properties on the basis of KAT-LSER model. The results revealed that SDP primarily acts as hydrogen bond acceptors in solution, and polar interactions between SDP and solvent molecules can play a crucial role in promoting the dissolution of SDP.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Accounts of Chemical Research
Accounts of Chemical Research 化学-化学综合
CiteScore
31.40
自引率
1.10%
发文量
312
审稿时长
2 months
期刊介绍: Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.
期刊最新文献
Mentorship in academic musculoskeletal radiology: perspectives from a junior faculty member. Underlying synovial sarcoma undiagnosed for more than 20 years in a patient with regional pain: a case report. Sacrococcygeal chordoma with spontaneous regression due to a large hemorrhagic component. Associations of cumulative voriconazole dose, treatment duration, and alkaline phosphatase with voriconazole-induced periostitis. Can the presence of SLAP-5 lesions be predicted by using the critical shoulder angle in traumatic anterior shoulder instability?
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1