Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction

Wen, Jiawei; Lin, Li; YUAN, Ling; LI, Jiexiang; Ning, Puqi

doi:10.1016/j.molliq.2022.120524

Cited by 3 publications

(6 citation statements)

References 21 publications

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“…As shown in Figure 7 and Table A5 , Table A6 , Table A7 , Table A8 , Table A9 , Table A10 , Table A11 , Table A12 , Table A13 , Table A14 , Table A15 and Table A16 , the total electron density profile is represented by a color gradient, making it easier to identify the most active sites for nucleophiles and electrophiles [ 26 ]. Electrophilic reactions are more likely to occur in regions with a higher negative electrostatic potential.…”

Section: Resultsmentioning

confidence: 99%

“…ALIE is an index for electron localization in molecules, which is used to identify electrophilic sites as an effective complement to ESP [ 26 , 59 ]. The blue region in the ALIE maps of PFAS, as shown in Figure 7 and Table A17 , Table A18 , Table A19 , Table A20 , Table A21 , Table A22 , Table A23 , Table A24 , Table A25 , Table A26 , Table A27 and Table A28 , primarily hovers around the carboxyl group and its neighboring oxygen atoms.…”

Section: Resultsmentioning

confidence: 99%

“…The molecular structures of six PFAS were acquired via ChemSpider. The Gaussian 16 [ 24 ] software suite was used to perform molecular structure optimization based on the m062x density functional at the 6–31+g(d,p) level, with water as the solvent, in a PCM model [ 25 , 26 , 27 ]. All optimized structures were further post-processed with MultiWFN 3.7 [ 28 ], and several quantum chemistry descriptors were also visualized with VMD 1.9.3 [ 29 ] software.…”

Section: Chemical and Processmentioning

confidence: 99%

“…This implies that electrophilic reagents can easily target the oxygen atom, highlighting its strong electro-positive character, resulting in an increase in the reactive activity at these sites in PFAS. ALIE is an index for electron localization in molecules, which is used to identify electrophilic sites as an effective complement to ESP [26,59]. The blue region in the ALIE maps of PFAS, as shown in Figure 7 and Tables A17-A28, primarily hovers around the carboxyl group and its neighboring oxygen atoms.…”

Section: Molecular Surface Properties Approach (Mspa) Analysismentioning

confidence: 99%

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Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Peng,

Xu,

et al. 2024

Toxics

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Per- and Polyfluoroalkyl Substances (PFAS) bioaccumulate in the human body, presenting potential health risks and cellular toxicity. Their transport mechanisms and interactions with tissues and the circulatory system require further investigation. This study investigates the interaction mechanisms of six PFAS with Human Serum Albumin (HSA) using multi-spectroscopy, DFT and a molecular dynamics approach. Multi-spectral analysis shows that perfluorononanoic acid (PFNA) has the best binding capabilities with HSA. The order of binding constants (298 K) is as follows: “Perfluorononanoic Acid (PFNA, 7.81 × 106 L·mol−1) > Perfluoro-2,5-dimethyl-3,6-dioxanonanoic Acid (HFPO-TA, 3.70 × 106 L·mol−1) > Perfluorooctanoic Acid (PFOA, 2.27 × 105 L·mol−1) > Perfluoro-3,6,9-trioxadecanoic Acid (PFO3DA, 1.59 × 105 L·mol−1) > Perfluoroheptanoic Acid (PFHpA, 4.53 × 103 L·mol−1) > Dodecafluorosuberic Acid (DFSA, 1.52 × 103 L·mol−1)”. Thermodynamic analysis suggests that PFNA and PFO3DA’s interactions with HSA are exothermic, driven primarily by hydrogen bonds or van der Waals interactions. PFHpA, DFSA, PFOA, and HFPO-TA’s interactions with HSA, on the other hand, are endothermic processes primarily driven by hydrophobic interactions. Competitive probe results show that the main HSA–PFAS binding site is in the HSA structure’s subdomain IIA. These findings are also consistent with the findings of molecular docking. Molecular dynamics simulation (MD) analysis further shows that the lowest binding energy (−38.83 kcal/mol) is fund in the HSA–PFNA complex, indicating that PFNA binds more readily with HSA. Energy decomposition analysis also indicates that van der Waals and electrostatic interactions are the main forces for the HSA–PFAS complexes. Correlation analysis reveals that DFT quantum chemical descriptors related to electrostatic distribution and characteristics like ESP and ALIE are more representative in characterizing HSA–PFAS binding. This study sheds light on the interactions between HSA and PFAS. It guides health risk assessments and control strategies against PFAS, serving as a critical starting point for further public health research.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Chemical and Processmentioning

confidence: 99%

Section: Molecular Surface Properties Approach (Mspa) Analysismentioning

confidence: 99%

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Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Peng,

Xu,

et al. 2024

Toxics

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“…Figure 5 Solvent extraction process for oily drill cuttingsThe most commonly used extraction solvents include propane trimethylamine, chloroform, methyl ethyl ketone, pentaerythritol, etc [10][11][12][13]…”

mentioning

confidence: 99%

Preparation of pentaerythritol-β-cyclodextrin ether and application in the extraction process of oil-containing drill cuttings

Yang,

Wei,

et al. 2023

Energy

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Cyclodextrins are widely used in medicine, daily chemicals and other fields, because of its special physical and chemical properties and excellent biological characteristics, but due to the limitation of poor solubility, various modification methods have become a research hotspot for scientific researchers. In this paper, pentaerythritol was selected as raw material, pentaerythritol was combined with cyclodextrin 6-position hydroxyl group to prepare pentaerythritol-β-cyclodextrin ether, and two effective characterization methods were used to characterize the product. Since pentaerythritol as an extractant for oil-bearing drill cuttings or oil-containing sludge has been used in oil drilling and other fields, this paper is applied by oil-containing drill cuttings treatment in East China Sea oil and gas fields, and the field application results show that pentaerythritol-β-cyclodextrin ether as a solvent for oil-containing drill cuttings extraction treatment has high efficiency, can greatly reduce the footprint of the device, and is especially suitable for offshore platforms with limited space, and the solid phase oil content rate of oil-containing drill cuttings generated after extraction

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Thiourea bacterial cellulose imprinted aerogel construction by oriented assembly for selective adsorption of Er(III) from rare earth leachate

Wang

Zheng

et al. 2023

Separation and Purification Technology

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Insight into the weak interaction between organic primary amine and propionic acid or phenol solvents in solvent extraction

Cited by 3 publications

References 21 publications

Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches

Preparation of pentaerythritol-β-cyclodextrin ether and application in the extraction process of oil-containing drill cuttings

Thiourea bacterial cellulose imprinted aerogel construction by oriented assembly for selective adsorption of Er(III) from rare earth leachate

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