Using COSMO-RS in the Design of Deep Eutectic Solvents for the Extraction of Antioxidants from Rosemary

肉桂酸 COSMO-RS公司 萃取(化学) 溶剂 化学 抗氧化剂 离子液体 迷迭香酸 有机化学 催化作用
作者
José Pedro Wojeicchowski,Ana M. Ferreira,Dinis O. Abranches,Marcos R. Mafra,João A. P. Coutinho
出处
期刊:ACS Sustainable Chemistry & Engineering [American Chemical Society]
卷期号:8 (32): 12132-12141 被引量:93
标识
DOI:10.1021/acssuschemeng.0c03553
摘要

Trial and error remain the most common method to select the right solvent for the extraction of natural products, in particular when dealing with novel, poorly studied solvents such as deep eutectic solvents (DESs). This can lead to either a lengthy or a suboptimal selection of solvents. COSMO-RS, a quantum chemistry-based thermodynamic model, was applied in this work to screen the best DESs for the extraction of carnosic acid and carnosol, present in rosemary. Twenty-eight hydrogen bond acceptors (HBA) and forty-nine hydrogen bond donors (HBD) were selected for the initial computational evaluation that revealed that hydrophobic DESs formed by ammonium chlorides as HBA, and the fatty acids, aromatic carboxylic acids, or alcohols as HBD to be the most suitable solvents for this extraction. Then, solid–liquid extractions were performed using these solvents to identify the best one and to optimize its composition. The ability of the solvents to obtain an extract rich in carnosic acid and carnosol was measured by the antioxidant activity of the extract, a mixture of 15 wt % of tetrapropylammonium chloride, 55 wt % of 1,2-propanediol, and 30 wt % of water being the solvent with the best performance. A response surface methodology was then carried out to optimize extraction conditions, in which antioxidant activity went up to 85 mg TE/g dw, that correspond to the extraction of 14.8 mg of carnosic acid and 18.9 mg of carnosol/g dw. Finally, the antioxidant activity of extracts obtained from a solvent without HBA was investigated. These aqueous mixtures of 1,2-propanediol showed a small loss in the performance. However, since the extraction process is simplified and this alcohol is biocompatible and allowed in formulations, the binary mixture seems to be a good, more sustainable alternative, to the ternary one.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
老迟到的土豆完成签到 ,获得积分10
1秒前
1秒前
ALICE发布了新的文献求助10
2秒前
烟花应助郭志晟采纳,获得10
2秒前
3秒前
Luke完成签到,获得积分10
3秒前
曾经二娘发布了新的文献求助10
3秒前
研友_Z3vN0n发布了新的文献求助10
3秒前
summer完成签到,获得积分10
3秒前
水流众生完成签到 ,获得积分10
3秒前
圣殿幻龙完成签到,获得积分10
4秒前
米粒发布了新的文献求助10
5秒前
Stroeve完成签到,获得积分10
5秒前
调皮德地完成签到,获得积分20
6秒前
水果完成签到,获得积分10
6秒前
庄冬丽发布了新的文献求助10
6秒前
务实的香彤完成签到,获得积分20
7秒前
7秒前
开心绫发布了新的文献求助10
8秒前
ALICE完成签到,获得积分10
8秒前
爱笑溪流完成签到,获得积分10
8秒前
Minton完成签到,获得积分10
8秒前
8秒前
不一发布了新的文献求助10
9秒前
zXX完成签到,获得积分10
10秒前
11秒前
豆跑吧完成签到,获得积分20
11秒前
11秒前
害怕的友蕊关注了科研通微信公众号
12秒前
万能图书馆应助庄冬丽采纳,获得10
12秒前
ccccccp完成签到,获得积分10
13秒前
搜集达人应助summer采纳,获得10
13秒前
14秒前
15秒前
huayi发布了新的文献求助10
15秒前
SilvanYang应助make采纳,获得10
16秒前
16秒前
YouzhiYe发布了新的文献求助10
16秒前
撒上大声说完成签到,获得积分10
18秒前
kiki发布了新的文献求助10
18秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
Cognitive Neuroscience: The Biology of the Mind 1000
Technical Brochure TB 814: LPIT applications in HV gas insulated switchgear 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
Picture Books with Same-sex Parented Families: Unintentional Censorship 500
Nucleophilic substitution in azasydnone-modified dinitroanisoles 500
不知道标题是什么 500
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3970048
求助须知:如何正确求助?哪些是违规求助? 3514739
关于积分的说明 11175783
捐赠科研通 3250115
什么是DOI,文献DOI怎么找? 1795198
邀请新用户注册赠送积分活动 875630
科研通“疑难数据库(出版商)”最低求助积分说明 804951