Solubility prediction of bioantioxidants for functional solvent by group contribution method

Park, Kyung Ai; Lee, Hyoung Jin; Hong, In Kwon

doi:10.1016/j.jiec.2010.01.060

Cited by 25 publications

(10 citation statements)

References 15 publications

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“…Sánchez et al [16] used them to reduce the list of candidate solvents for pressurized liquid extraction (PLE) of fucoxanthin from P. tricornutum. In turn, Park et al [35] used HSPs as necessary data to calculate the equilibrium solubility of ascorbic acid, citric acid, butylated hydroxytoluene (BHT), caffeic acid, epicatechin, and epigallocatechin gallate in several organic functional solvents. However, they did not consider a solvent mixture evaluation in their studies as Gantiva et al [36] did to predict the solubility of naproxen in ethanol-water mixtures.…”

Section: Group Contribution Methodsmentioning

confidence: 99%

“…Additionally, HSPs have been shown to be an effective and practical way to understand issues related to the solubility and influence of different types of intermolecular interactions present in the dissolution process, particularly solute-solvent interactions [25,35]. These parameters indicate weak inter-molecular interactions or dispersions (δd), polar interactions (δp), and hydrogen bonds (δh).…”

Section: Group Contribution Methodsmentioning

confidence: 99%

“…Solutes and solvents with similar HSPs display affinity, i.e., when there is similarity between the terms, dissolution will occur [35,[38][39][40]. The following expression can be used to mathematically explain the previous statement:…”

Section: Hansen Solubility Parameters (Hsps)mentioning

confidence: 99%

“…3. As can be seen from the molecular structure of CGA, this is a highly polar molecule due to the presence of hydroxyl groups (-OH) and the carboxyl group (-COOH) in it; therefore, this molecule is very soluble in water [35]. However, a solvent or solvent mixture with better CGA solubilizing properties than water could be found through a numerical analysis.…”

Section: Physical-chemical Characterization Of Cgamentioning

confidence: 99%

“…Although Eq. 1 will never equal zero, experimental works have reported a high solubility of CGA in water [35,51]. Therefore, water was used as base solvent, and Ra values of water below this parameter will be a good numeric indicator of the solvent's capacity to solubilize CGA.…”

Section: Physical-chemical Characterization Of Cgamentioning

confidence: 99%

See 4 more Smart Citations

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Aristizabal¹,

Alvarado²,

Vargas³

2019

DYNA

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Chlorogenic acid (CGA), a high value-added phytochemical used by the pharmaceutical and food industries, is found in residues and byproducts of the coffee industry. This paper presents a methodology to identify the adequate solvents to extract CGA from coffee pulp based on Hansen solubility parameters (HSPs), risk assessment, sustainability evaluation, and an economic analysis. In total, 16 solvents with different physicochemical properties, which are commonly used in the industry for extraction processes, were evaluated. According to the results, the most appropriate solvents are water, methanol, ethanol, n-propanol, acetone, t-Butyl alcohol, ethyl acetate, acetic acid, benzyl alcohol, and phenol. However, water, ethanol, and a mix of them are the most advisable solvents because they have the lowest Ra, their HSPs are near those of CGA, they are easy to handle according to CHEM21’s Risk Assessment guide, they have a lower carbon footprint, and they are less expensive solvents.

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Section: Group Contribution Methodsmentioning

confidence: 99%

Section: Group Contribution Methodsmentioning

confidence: 99%

Section: Hansen Solubility Parameters (Hsps)mentioning

confidence: 99%

Section: Physical-chemical Characterization Of Cgamentioning

confidence: 99%

Section: Physical-chemical Characterization Of Cgamentioning

confidence: 99%

See 3 more Smart Citations

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Aristizabal¹,

Alvarado²,

Vargas³

2019

DYNA

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Influences of van der waals volume of substitute groups on CO₂ permselectivity of polyimide‐A molecular simulation study

Nie

Liu

et al. 2014

J of Applied Polymer Sci

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Polyimide (PI) as a typical glassy polymer material was investigated by molecular simulation to reveal the relationship between polymer molecular structure and its gas separation properties. The influences of van der waals volume (V w ) on CO 2 permselectivity of PI polymers (with four kinds of backbone substitute groups and a series of side substitute groups from small to large volume) and V w was proposed as an intermediate to establish the relationship between the substitute group and permselectivity. The results show that the CO 2 permeability (P) simply increases and CO 2 /N 2 selectivity (S) decreases with the increasing V w of side substitute groups. The linear fitline of P-V w is much suitable to describe and predict the effect of the increasing V w of side substitute group on improving permeability by analyzing the experimental and calculated CO 2 permeability. The increasing V w of backbone substitute group can slow down the increasing of CO 2 permeability, but result in the decreasing first and then recovering to the original level.

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Fabrication and structural tuning of novel composite hollow fiber membranes for pervaporation

Zhu

Jiang

2016

J of Applied Polymer Sci

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A series of polysiloxaneimide (PSI)/polyetherimide (PEI) composite hollow fibers were fabricated by coextrusion and phase inversion. The hydrophobic PSI outer layer was set as the selective layer which was supported by the PEI inner layer. The PSI was synthesized by polycondensation of 3,3 0 ,4,4 0 -Biphenyltetracarboxylic Dianhydride (BPDA) with amino siloxane X-22-161A and a chain extender, 1,3-Bis (3-aminopropyl) 21,1,3,3-tertramethyldisiloxane (BATS). It was found that the macroscopic uniformity of PSI layer was dependent on the dope formulation, coagulant composition and dope flow rate: (1) the higher similarity degree of the solvent(s) for different layers in terms of solubility parameters, (2) the utilization of surfactant as a component in the water coagulant, and (3) higher flow rates of the outer layer dopes, led to the formation of more uniform and smoother PSI outer layer. The maximum outer layer thickness was around 2 lm. The bulk of the PEI layers were porous with finger like macrovoids. The outer surface of the inner PEI layer for some batches of the hollow fibers was confirmed to be porous. The original dual-layer hollow fibers showed poor pervaporation performance. Post treatment was applied to cure the hollow fiber, delivering composite membranes with performance dominated by the coating material of PDMS.

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Solubility prediction of bioantioxidants for functional solvent by group contribution method

Cited by 25 publications

References 15 publications

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Influences of van der waals volume of substitute groups on CO₂ permselectivity of polyimide‐A molecular simulation study

Fabrication and structural tuning of novel composite hollow fiber membranes for pervaporation

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Solubility prediction of bioantioxidants for functional solvent by group contribution method

Cited by 25 publications

References 15 publications

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Numerical determination of the correct solvents to extract a phytochemical from coffee pulp using Hansen solubility parameters, risk assessment, sustainability evaluation, and economic analysis

Influences of van der waals volume of substitute groups on CO2 permselectivity of polyimide‐A molecular simulation study

Fabrication and structural tuning of novel composite hollow fiber membranes for pervaporation

Contact Info

Product

Resources

About

Influences of van der waals volume of substitute groups on CO₂ permselectivity of polyimide‐A molecular simulation study