Solvent impact assessment for the “One-Flow Functional Solvent Factory”

Morales-Gonzalez, O.M.; Zhang, Chenyue; Li, S.; Hessel, Volker

doi:10.1016/j.cesx.2019.100024

Cited by 5 publications

(18 citation statements)

References 48 publications

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“…As increasing environmental awareness and stricter regulations, numerous pharmaceutical industries and pharmaceutical companies have advocated using more sustainable and cleaner solvents instead of widely used hazardous organic solvents. [1][2][3] Recently, environmental friendly ionic liquids (ILs), with their extraordinary solvation capability, nonvolatility, low toxicity, and pronounced tunability, have emerged as solubility-enhancing solvents for a wide range of hydrophobic drugs, 4,5 extraction agents, 6 and crystallization directing agents, 7 as well as for other important applications. 8,9 However, a techno-economically feasible IL-mediated pharmaceutical process strongly depends on the selection of suitable ILs since the outstanding tailorable ILs makes them display different properties and performances.…”

Section: Introductionmentioning

confidence: 99%

“…10 Generally, drug solubility is often used as an important criterion for screening and designing solvents. 2 This is because drug solubility is an indispensable property required for pharmaceutical processing operations such as separation, crystallization, and reaction. [11][12][13][14] Accordingly, understanding the relationship between the solubility of drugs and solvation properties of ILs is vital for the development of better-performance ILs to improve pharmaceutical process, as proven by other works.…”

Section: Introductionmentioning

confidence: 99%

“…However, a techno‐economically feasible IL‐mediated pharmaceutical process strongly depends on the selection of suitable ILs since the outstanding tailorable ILs makes them display different properties and performances 10 . Generally, drug solubility is often used as an important criterion for screening and designing solvents 2 . This is because drug solubility is an indispensable property required for pharmaceutical processing operations such as separation, crystallization, and reaction 11–14 .…”

Section: Introductionmentioning

confidence: 99%

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The role of hydrogen‐bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study

Huang

Ouyang

2022

AIChE Journal

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The solvation mechanisms of aspirin and etomidate in four combinations of [Emim]+ and [BuGun]+ paired with [OAc]− and [NTf2]− were systematically studied by molecular dynamics simulations and DFT calculations. It was shown that the favorable solvation of aspirin and etomidate correlated well with hydrogen‐bond (H‐bond) basicity of anions and the H‐bond acidity of cations, respectively. Wherein, the H‐bond between aspirin and [OAc]− anion with high H‐bond basicity possessed covalent feature, so ILs containing [OAc]− anion has the best effective in solubilizing aspirin. However, H‐bond interactions between etomidate and cations exhibited an electrostatic dominant, and moderate cation–anion interaction could weaken it. Accordingly, for etomidate, the best ILs solvent comprised a weakly interacting anion and a cation with strong H‐bond acidity, that is, [BuGun][NTf2]. This solvation difference was because aspirin with carboxyl group displayed strongly H‐bond donating characteristic, whereas etomidate with no active hydrogen protons mainly formed H‐bond with cations. Additionally, we found that π–π stacking interactions were of secondary importance for the solubilization of etomidate, but little for aspirin. These simulations will be helpful for experimental design new ILs to solubilize some drugs with aspirin‐like or etomidate‐like structures.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The role of hydrogen‐bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study

Huang

Ouyang

2022

AIChE Journal

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“…The research team may consider in the future an innovation, which recently has been proposed by one of its team members, in order to expand further the functional scope of the solvents applicability in the biotransformation catalyzed by lipase, as follows . Designer solvents such as ionic liquids are vital alternatives to the organic solvents used in this study.…”

Section: Discussionmentioning

confidence: 99%

A New Spectrophotometric Assay for Measuring the Hydrolytic Activity of Lipase from Thermomyces lanuginosus: A Kinetic Modeling

Šibalić

Šalić

Zelić

et al. 2020

ACS Sustainable Chem. Eng.

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In the present study, several key reaction parameters that affect the hydrolytic rate of the p-NP palmitate by Thermomyces lanuginosus lipase were studied to define new spectrophotometric assay for measuring the lipase activity. The influence of the substrate and enzyme concentration, reaction time, pH, organic solvents (acetonitrile, methanol, isopropanol, ethanol, 2-ethoxyethanol, DMSO, acetone, and 1,4-dioxane) and emulsifier agents (Gum Arabic, PEG 4000, PEG 6000, Triton X-45, Triton X-100, SDS, CTAB, Tween 20, Tween 40, Tween 80, and Span 80) on the reaction rate was analyzed. Two kinetic models, Michaelis–Menten kinetic model and Hill kinetic model were suggested. The results obtained by developed models were compared, and it was shown that Hill kinetic model describes experimental data better. A spectrophotometric test is designed for its primary applications for the measuring of lipase activity during the enzymatic biodiesel production process and for the measurement of lipase activity during its production.

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“…Debido a los peligros y riesgos asociados de los SO, tanto para el medio ambiente como hacia la salud del ser humano, surgen esfuerzos de organizaciones protectoras del medio ambiente, sistemas de salud y gobiernos por controlar el consumo y producción de estos [10]. Los esfuerzos incluyen la reducción del uso de solventes y la aplicación de metodologías para la evaluación del riesgo de exposición, así como para la selección de solventes orgánicos con un menor impacto hacia la salud y los ecosistemas naturales [15].…”

Section: Introductionunclassified

Clasificación del riesgo químico de solventes orgánicos mediante la aplicación del método “CHEM21 selection guide of classical- and less classical-solvents”. Un caso de estudio en cursos de docencia universitaria de química orgánica y bioquímica.

Mora-Barrantes¹,

Ramos²,

Ulate-Salas³

et al. 2021

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Un solvente orgánico (SO) es un compuesto, generalmente líquido, que contiene carbono y que posee la característica de disolver otras sustancias. A nivel industrial, son utilizados en operaciones de disolución de reactivos, extracción, lavado y separación de mezclas, además son empleados en laboratorios de docencia universitaria. A pesar de sus múltiples aplicaciones, la mayor parte de los solventes orgánicos son altamente volátiles, influyendo en la contaminación del aire y agua, así como en la salud de las personas. El objetivo de la presente investigación es evaluar el impacto en la seguridad, la salud y en el ambiente por el uso de solventes orgánicos en cursos de laboratorio de bioquímica, química orgánica I y II, mediante la aplicación de la guía denominada “CHEM21 Selection Guide of Classical-and Less Classical Solvents”. Se recopilaron las características fisicoquímicas y toxicológicas de los solventes en estudio para clasificarlos de acuerdo con la guía CHEM21. Los resultados clasifican la mayoría de los solventes como “problemáticos” con un porcentaje de 41, un 28% se categorizan como “recomendadas” y 31% como “peligrosos”. Dentro de las características de los SO peligrosos se destacan su bajo punto de ebullición, fusión y los significativos daños a la salud y medio ambiente. De acuerdo con los resultados obtenidos se considera al curso de orgánica I como el de mayor riesgo, debido a su mayor porcentaje de solventes ¨peligrosos¨ y ¨problemáticos¨. Se considera el curso de bioquímica como de menor riesgo, principalmente debido al menor uso de solventes orgánicos.

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Solvent impact assessment for the “One-Flow Functional Solvent Factory”

Cited by 5 publications

References 48 publications

The role of hydrogen‐bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study

The role of hydrogen‐bond in solubilizing drugs by ionic liquids: A molecular dynamics and density functional theory study

A New Spectrophotometric Assay for Measuring the Hydrolytic Activity of Lipase from Thermomyces lanuginosus: A Kinetic Modeling

Clasificación del riesgo químico de solventes orgánicos mediante la aplicación del método “CHEM21 selection guide of classical- and less classical-solvents”. Un caso de estudio en cursos de docencia universitaria de química orgánica y bioquímica.

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