An overview of HSP and COSMO-RS for computational green solvent screening: Applications in biomass valorization

IF 11.8 1区化学 Q1 CHEMISTRY, ANALYTICAL

Trends in Analytical Chemistry Pub Date : 2025-04-22 DOI:10.1016/j.trac.2025.118272

Felipe Sanchez Bragagnolo , Sebastián Ormazábal-Latorre , Roberto I. Canales , Maurício Ariel Rostagno , Jesús Esteban , González-Miquel María

{"title":"An overview of HSP and COSMO-RS for computational green solvent screening: Applications in biomass valorization","authors":"Felipe Sanchez Bragagnolo , Sebastián Ormazábal-Latorre , Roberto I. Canales , Maurício Ariel Rostagno , Jesús Esteban , González-Miquel María","doi":"10.1016/j.trac.2025.118272","DOIUrl":null,"url":null,"abstract":"<div><div>Valorizing biomass by-products and reducing their accumulation are critical current issues. Nevertheless, the large volume of such materials requires continuous and enhanced strategies to mitigate potential environmental problems. The valorization of biomass through the recovery of valuable compounds must be sustainable and optimized, emphasizing the selection of optimal and greener solvents for this purpose. In this context, to reduce experimental efforts, material resources, and energy expenses, predictive <em>in silico</em> tools enable efficient preliminary screening, highlighting the tools based on Hansen Solubility Parameters (HSP) and COnductor-like Screening MOdel for Real Solvents (COSMO-RS). Considering their widespread application, this review critically analyzes both computational methods, highlighting their main concepts, applications, and limitations. Finally, we propose a simplified guide from solvent selection to the purified (or not) fraction.</div></div>","PeriodicalId":439,"journal":{"name":"Trends in Analytical Chemistry","volume":"189 ","pages":"Article 118272"},"PeriodicalIF":11.8000,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Trends in Analytical Chemistry","FirstCategoryId":"1","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0165993625001402","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}

引用次数: 0

Abstract

Valorizing biomass by-products and reducing their accumulation are critical current issues. Nevertheless, the large volume of such materials requires continuous and enhanced strategies to mitigate potential environmental problems. The valorization of biomass through the recovery of valuable compounds must be sustainable and optimized, emphasizing the selection of optimal and greener solvents for this purpose. In this context, to reduce experimental efforts, material resources, and energy expenses, predictive in silico tools enable efficient preliminary screening, highlighting the tools based on Hansen Solubility Parameters (HSP) and COnductor-like Screening MOdel for Real Solvents (COSMO-RS). Considering their widespread application, this review critically analyzes both computational methods, highlighting their main concepts, applications, and limitations. Finally, we propose a simplified guide from solvent selection to the purified (or not) fraction.

Abstract Image

查看原文本刊更多论文

计算绿色溶剂筛选的HSP和cosmos - rs综述：在生物质增值中的应用

使生物质副产品增值并减少其积累是当前的关键问题。然而，这种材料的大量需要持续和加强的战略，以减轻潜在的环境问题。通过回收有价值的化合物来实现生物质的增值必须是可持续的和优化的，强调为此目的选择最佳和更环保的溶剂。在这种情况下，为了减少实验工作量、材料资源和能源支出，预测硅工具可以实现高效的初步筛选，重点是基于汉森溶解度参数（HSP）和真实溶剂类导体筛选模型（cosmos - rs）的工具。考虑到它们的广泛应用，本文批判性地分析了这两种计算方法，突出了它们的主要概念、应用和局限性。最后，我们提出了从溶剂选择到纯化（或未纯化）馏分的简化指南。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Trends in Analytical Chemistry 化学-分析化学

CiteScore

20.00

自引率

4.60%

发文量

257

审稿时长

3.4 months

期刊介绍： TrAC publishes succinct and critical overviews of recent advancements in analytical chemistry, designed to assist analytical chemists and other users of analytical techniques. These reviews offer excellent, up-to-date, and timely coverage of various topics within analytical chemistry. Encompassing areas such as analytical instrumentation, biomedical analysis, biomolecular analysis, biosensors, chemical analysis, chemometrics, clinical chemistry, drug discovery, environmental analysis and monitoring, food analysis, forensic science, laboratory automation, materials science, metabolomics, pesticide-residue analysis, pharmaceutical analysis, proteomics, surface science, and water analysis and monitoring, these critical reviews provide comprehensive insights for practitioners in the field.