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Deep eutectic solvents (DES) are a new class of green solvents that have shown unique properties in several process applications. This study evaluates nonionic DES containing phenolic alcohols as solvents for carbon dioxide (CO2) capture applications. Potential phenolic alcohols and the molar ratio between DES constituents were preselected for experimental investigations based on the conductor-like screening model for realistic solvation (COSMO-RS). CO2 solubility was experimentally determined in two different DES, namely, L-menthol/thymol in 1:2 molar ratio and thymol/2,6-xylenol in 1:1 molar ratio, at various temperatures and pressures. CO2 solubility in the studied systems was higher than that reported in the literature for ionic DES and ionic liquids. This study demonstrates that nonionic DES containing phenolic alcohols can be excellent, inexpensive, and simple solvents for CO2 capture.

The separation of dimethyl carbonate (DMC) and methanol is of great significance in industry. In this study, ionic liquids (ILs) were employed as extractants for the efficient separation of methanol from DMC. Using the COSMO-RS model, the extraction performance of ILs consisting of 22 anions and 15 cations was calculated, and the results showed that the extraction performance of ILs with hydroxylamine as the cation was much better. The extraction mechanism of these functionalized ILs was analyzed by molecular interaction and the σ-profile method. The results showed that the hydrogen bonding energy dominated the interaction force between the IL and methanol, and the molecular interaction between the IL and DMC was mainly Van der Waals force. The molecular interaction changes with the type of anion and cation, which in turn affects the extraction performance of ILs. Five hydroxyl ammonium ILs were screened and synthesized for extraction experiments to verify the reliability of the COSMO-RS model. The results showed that the order of selectivity of ILs predicted by the COSMO-RS model was consistent with the experimental results, and ethanolamine acetate ([MEA][Ac]) had the best extraction performance. After four regeneration and reuse cycles, the extraction performance of [MEA][Ac] was not notably reduced, and it is expected to have industrial applications in the separation of methanol and DMC.

Ibuprofen (Ibf) is a biologically active drug (BADs) and an emerging contaminant of concern (CECs) in aqueous streams. Due to its adverse effects upon aquatic organisms and humans, the removal and recovery of Ibf are essential. Usually, conventional solvents are employed for the separation and recovery of ibuprofen. Due to environmental limitations, alternative green extracting agents need to be explored. Ionic liquids (ILs), emerging and greener alternatives, can also serve this purpose. It is essential to explore ILs that are effective for recovering ibuprofen, among millions of ILs. The conductor-like screening model for real solvents (COSMO-RS) is an efficient tool that can be used to screen ILs specifically for ibuprofen extraction. The main objective of this work was to identify the best IL for the extraction of ibuprofen. A total of 152 different cation–anion combinations consisting of eight aromatic and non-aromatic cations and nineteen anions were screened. The evaluation was based upon activity coefficients, capacity, and selectivity values. Furthermore, the effect of alkyl chain length was studied. The results suggest that quaternary ammonium (cation) and sulfate (anion) have better extraction ability for ibuprofen than the other combinations tested. An ionic liquid-based green emulsion liquid membrane (ILGELM) was developed using the selected ionic liquid as the extractant, sunflower oil as the diluent, Span 80 as the surfactant, and NaOH as the stripping agent. Experimental verification was carried out using the ILGELM. The experimental results indicated that the predicted COSMO-RS and the experimental results were in good agreement. The proposed IL-based GELM is highly effective for the removal and recovery of ibuprofen.

In this work, the solid–liquid equilibrium (SLE) of four binary systems combining two active pharmaceutical ingredients (APIs) capable of forming co-amorphous systems (CAMs) was investigated. The binary systems studied were naproxen-indomethacin, naproxen-ibuprofen, naproxen-probucol, and indomethacin-paracetamol. The SLE was experimentally determined by differential scanning calorimetry. The thermograms obtained revealed that all binary mixtures investigated form eutectic systems. Melting of the initial binary crystalline mixtures and subsequent quenching lead to the formation of CAM for all binary systems and most of the compositions studied. The experimentally obtained liquidus and eutectic temperatures were compared to theoretical predictions using the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state and conductor-like screening model for real solvents (COSMO-RS), as implemented in the Amsterdam Modeling Suite (COSMO-RS-AMS). On the basis of the obtained results, the ability of these models to predict the phase diagrams for the investigated API–API binary systems was evaluated. Furthermore, the glass transition temperature (Tg) of naproxen (NAP), a compound with a high tendency to recrystallize, whose literature values are considerably scattered, was newly determined by measuring and modeling the Tg values of binary mixtures in which amorphous NAP was stabilized. Based on this analysis, erroneous literature values were identified.

Utilization of ionic liquids (ILs) for carbon dioxide (CO2) capture is continuously growing, and further understanding of the factors that influence its solubility (notably for new ILs) is crucial. Herein, CO2 absorption of two 1,2,4-triazolium-based ILs was compared with imidazolium-based Ils of different anions, namely bis(trifluoromethylsulfonyl)imide, tetrafluoroborate, and glycinate. The CO2 absorption capacity was determined using an isochoric saturation method and compared with predicted solubility employing COnductor-like Screening Model for Real Solvents (COSMO-RS). To gain an understanding of the effects of cations and anions of the ILs on the CO2 solubility, the molecular orbitals energy levels were calculated using TURBOMOLE. Triazolium-based ILs exhibit higher absorption capacity when compared to imidazolium-based ILs for the same anions. The results also showed that the anions’ energy levels are more determinant towards solubility than the cations’ energy levels, which can be explained by the higher tendency of CO2 to accept electrons than to donate them.

Developing multicomponent crystal forms, especially cocrystals and salts, is becoming a promising pathway to improve the solubility and bioavailability of drugs. Herein, new multicomponent crystals of SHR0302, a new generation of Janus Kinase (JAK) inhibitor that suffers from poor solubility, were developed based on a cooperative approach of computational and experimental coformer screenings. Virtual screening methods, including the conductor-like screening model for realistic solvents (COSMO-RS) and molecular complementary (MC) analysis, were employed to predict the binding affinity between SHR0302 and selected coformers. The developed screening method was capable of reducing the screening database to 30 coformers from a total of 42 proposed coformers. The proof-of-concept experimental screening study was performed to demonstrate the efficiency of computational screening, wherein three new multicomponent crystalline forms were found and fully characterized by powder X-ray diffraction, thermal analysis, and IR and 1H-NMR spectroscopy. Further, the measurements of the solubility property of these new multicomponent crystal forms reveal an apparent promotion compared with the drug alone. Finally, the receiver operator characteristic (ROC) curve was used to assess the prediction performance of the COSMO-RS model. It was found that the established screening model can effectively shorten the experimental screening time and efforts.

The separation of aromatic/olefin mixtures is a difficult task in the petrochemical industry, since the boiling points of these hydrocarbons are very similar. This work aims to use deep eutectic solvents (DESs) for the extraction of toluene from 1-hexene by liquid–liquid extraction. A total of 53 DESs were studied qualitatively and quantitatively using the COSMO-RS approach to separate the binary mixture of toluene and 1-hexene. The selectivity, capacity, and performance index of all DESs were evaluated by calculating the activity coefficient at infinite dilution. The σ-profile and σ-potential of each component were interpreted to evaluate the interactions between the different species. We then selected three DESs for experimental validation, namely benzyltriphenylphosphonium chloride:triethylene glycol BzTPPCl:TEG (1:8), tetrabutylammonium bromide:triethylene glycol TBABr:TEG (1:3), and tetrabutylammonium bromide:ethylene glycol TBABr: EG (1:4). Experimental liquid–liquid equilibrium data were obtained for the ternary mixtures {1-hexene (1) + toluene (2) + DES (3)} at T = 298.15 K and atmospheric pressure. Based on the selectivity data and the solute distribution ratio, the feasibility of different DESs as extractive solvents was tested. Finally, 1H NMR was performed to elucidate the extraction mechanism. No DES was found in the raffinate phase, indicating minimal cross-contamination.

Green Deep Eutectic Solvents (DESs) are considered here as an alternative to conventional organic solvents and ionic liquids (IL) for the extraction of phenolic compounds from pyrolysis oil. Although ionic liquids have shown a promising future in extraction processes, DESs possess not only most of their remarkable physico-chemical properties, but are also cheaper, easier to prepare and non-toxic, increasing the infatuation with these new moieties to the detriment of ionic liquids. In this work, phenol was selected as a representative of phenolic compounds, and toluene and heptane were used to model the pyrolysis oil. COSMO-RS was used to investigate the interaction between the considered Dess, phenol, n-heptane, and toluene. Two DESs (one ammonium and one phosphonium based) were subsequently used for experimental liquid–liquid extraction. A ternary liquid–liquid equilibrium (LLE) experiment was conducted with different feed concentrations of phenol ranging from 5 to 25 wt% in model oil at 25 °C and at atmospheric pressure. Although both DESs were able to extract phenol from model pyrolysis oil with high distribution ratios, the results showed that ammonium-based DES was more efficient than the phosphonium-based one. The composition of phenol in the raffinate and extract phases was determined using gas chromatography. A similar trend was observed by the COSMO-RS screening for the two DESs.

We applied the COSMO-RS method to predict the partition coefficient logP between water and 1-octanol for 22 small drug like molecules within the framework of the SAMPL7 blind challenge. We carefully collected a set of thermodynamically meaningful microstates, including tautomeric forms of the neutral species, and calculated the logP using the current COSMOtherm implementation on the most accurate level. With this approach, COSMO-RS was ranked as the 6st most accurate method (Measured by the mean absolute error (MAE) of 0.57) over all 17 ranked submissions. We achieved a root mean square deviation (RMSD) of 0.78. The largest deviations from experimental values are exhibited by five SAMPL molecules (SM), which seem to be shifted in most SAMPL7 contributions. In context with previous SAMPL challenges, COSMO-RS demonstrates a wide range of applicability and one of the best in class reliability and accuracy among the physical methods. [ABSTRACT FROM AUTHOR]

The objective of this study was to test the inhibitory effect of five newly synthesized arylmethylene-bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) derivatives. The structural characterization and stereochemistry of synthesized compounds were deduced from analyses of experimental FT-IR, ¹H, 13C NMR spectra and theoretical methodology of DFT study based on the global chemical reactivity indices calculated using the 6-31G** level of theory. To predict the stability of the newly synthesized compounds, the reactivity descriptors obtained at B3LYP level (Egap, dipole moment, μ, η, ω) were computed. The docking study and the selected quantum chemical descriptors computed for compounds 1-5 exhibit a good agreement. The strongest inhibitors showed 25 to 30 % inhibition of tyrosinase activity. Results were supported by docking studies of the binding of the strongest inhibitors to the enzyme. The results suggest that tetraketones of this type, due to their tyrosinase inhibitory effect, represent potential agents in the treatment of various types of melanomas and skin hyperpigmentation. [ABSTRACT FROM AUTHOR]

• Lattice models of 17 DESs and 6 polyphenols were constructed. • Polyphenols solubility in 17 DESs were predicted with COSMO-RS. • 50 polyphenols were identified by UHPLC-Q-TOF-MS/MS. • Polyphenol yield reached 131.63 ± 0.85 mg GAE/g with optimization. Camellia oleifera leaf is a rich source of polyphenols. In this study, 50 polyphenolic compounds from C. oleifera leaves was identified by UHPLC-Q-TOF-MS/MS. Accordingly, COSMO-RS was used in the design of deep eutectic solvents (DESs) to extract those polyphenols. 17 types of choline chloride (ChCl)-based DESs molecules (ChCl-acid, ChCl-sugar, ChCl-alcohol, ChCl-amine and amide) were synthetized into virtual cluster molecules with Materials Studio software. They were used to determine the activity coefficients with the standard compounds. The results showed that the amine and amide-based DESs exhibited outstanding dissolution effects. Additionally, ChCl-acetamide was selected as the solvent in response surface methodology to optimize the ultrasound-assisted DES extraction process parameters, including ultrasonic power, ultrasonic time, and liquid–solid ratio, resulting in an improved total phenolic content of 131.63 ± 0.85 mg GAE/g. This study developed a system utilizing UHPLC-Q-TOF-MS/MS to acquire specific substances required for COSMO-RS calculations. [ABSTRACT FROM AUTHOR]

[Display omitted] • The structural effect of cation and anion on the solubility of VC was systematically investigated; • ILs with noncyclic cationic skeletons and long alkyl chains on cation are favorable for VC absorption; • Anions without fluorinated derivatives based anion or phosphate/sulfate anions with long alkyl chains enhance VC absorption; • The anion effect plays a more significant role due to vdW force and HB interaction. Ionic liquids (ILs) have been proposed as potential environmentally friendly and efficient solvents for gas absorption and purification. In this study, we propose the utilization of ILs for vinyl chloride (VC) capture. The structural effects, including the cationic skeleton and alkyl chain length on the cation, as well as the anionic structures such as alkyl chain length for phosphate and sulfate anions and the fluorination effect, were systematically investigated at a microscopic level using COSMO-RS mode and quantum chemical calculations. ILs screening results reveal that noncyclic cationic skeletons with long alkyl chains on both cations and phosphate/sulfate-based anions, without fluorinated derivatives, are favorable for VC absorption due to their large fractional free volume and nonpolar nature. Both the anion and cation contribute to the absorption process; however, the anion effect plays a more significant role. The interaction between VC and the cation is mainly governed by van der Waals forces, while both hydrogen bonding interactions and van der Waals forces exist between VC and the anion. [ABSTRACT FROM AUTHOR]

[Display omitted] • The review discusses REE extraction, in-situ leaching in IACs, and traditional inhibitor evaluation. • The environmentally friendly in-situ leaching faces clay swelling from leaching solutions. • Magnesium and ammonium salts pose sustainability and economic challenges for large-scale applications. • DES cause of their excellent greener properties are suitable for REE recovery and clay swelling. • COSMO-RS is a useful tool for designing greener DES to reduce clay swelling. The extraction of rare earth elements (REE) has experienced a significant transition from primary sources to secondary and tertiary (alternative) sources. Ion-adsorbed clay (IAC) deposits have attracted considerable attention due to their abundant presence of sought-after elements. Nonetheless, the recovery of rare earth elements faces several challenges. In-situ recovery or leaching is regarded as the most environmentally friendly method and a prospective alternative to conventional soil excavation, shaft, and open-pit mining activities. However, this technique can induce clay swelling, which subsequently diminishes permeability to flow. The injection of a leaching solution, primarily composed of water, destabilizes the clay interlayers, contributing to this phenomenon. A common solution is the use of inhibitors such as magnesium and ammonium salts. Nonetheless, their usage threatens the environment's sustainability and is costly for large-scale utilization, requiring other options. Deep eutectic solvents (DES) have recently gained popularity due to their great tunability, low cost, and environmental friendliness. As such, researchers have argued that it has demonstrated some positive qualities such as more practical preparation methods, higher purity, lower cost, less corrosive, and biodegradability, specifically in the extraction and separation of metals. Therefore, this review analyses the up-to-date mechanics of REE extraction, state-of-the-art appraisal of in situ leaching in ion adsorbed clays, timely assessment of clay swelling with conventional inhibitors, and progressively study DES as alternative solvents for rare earth element recovery and clay swelling inhibitors in ion adsorbed clay deposits. Additionally, this review presents conductor-like screening model for real solvents (COSMO-RS) as a suitable tool to screen potential DES to minimize swelling. A future study is proposed to investigate the interaction between DES, IACs, and REEs at the molecular and nanoscale levels through molecular simulations to ensure optimal recovery efficiency. Predictive algorithms such as COSMO-RS can be utilized to evaluate, modify, and design more environmentally friendly DES. The synthesized DES can then be used to extract REEs from IACs. Additionally, besides screening, COSMO-RS can be employed to analyze the thermodynamics and interactions between REEs and DES. [ABSTRACT FROM AUTHOR]

Wastewater treatment plants do not cope well with emerging micropollutants, such as pharmaceuticals, because they are not effective to remove them. Therefore, this work aims to develop a process for the extraction of ofloxacin (OFX) based on a liquid-liquid extraction using hydrophobic eutectic solvents (HES), coupled with the Conductor-like Screening Model for Real Solvent (COSMO-RS) for solvent screening. First, COSMO-RS was used to predict the partition coefficient of OFX for four HES families: L-menthol: fatty acid, L-menthol: fatty alcohol, fatty acid: fatty acid and fatty acid: fatty alcohols, at three different molar ratios (2:1, 1:1, and 1:2). These results showed that HES formed by fatty acids, especially those with a longer alkyl chain and a higher fatty acid molar ratio, were the most suitable solvents for OFX extraction. Then, the most promising HES to extract OFX was evaluated experimentally. The HES decanoic acid: dodecanoic acid (C10 acid: C12 acid) in a molar ratio of 2:1 being the system with best extraction results of OFX was selected to optimize the extraction conditions of OFX, namely pH, HES: water ratio (v/v), and OFX concentration, using a response surface methodology (RSM). The results obtained showed that at a pH of 5.2, HES-water ratio (v/v) of 1.3, and 2.5 mg/ml of OFX that an extraction efficiency of OFX of (98.8 ± 0.9)% could be achieved. The results show that one-step OFX extraction is possible, but is significantly influenced by both the extraction parameters and the hydrophobic properties of the HES. [Display omitted] • Enhancing ofloxacin (OFX) extraction using hydrophobic eutectic solvents (HES). • COSMO-RS identifies fatty acid-based HES for optimal OFX extraction. • Experimental validation identifies C10 acid:C12 acid (1:2) as the best HES. • OFX extraction is mainly influenced by pH and HES hydrophobic properties. [ABSTRACT FROM AUTHOR]

• A new model is proposed for the prediction of solvation properties of radicals. • It combines a cubic equation of state with the COSMO theory. • Solvation properties can be predicted in any condition: liquid, gas, supercritical. • The mean unsigned error of prediction is about 0.30 kcal/mol. • The model can be embedded in kinetic models to predict the effect of oxidation in liquid phases. Detailed kinetic models are valuable tools for a clear understanding of the dynamics of complex reacting systems based on radical-chain mechanisms, such as combustion and oxidation. Gas-phase automatic kinetic generators, such as EXGAS, RMG, MAMOX, NetGen, REACTION, and GENESYS can be used to establish a detailed network of reaction pathways and the rates associated with each reaction. The range of applications of these gas-phase kinetic generators can be extended to liquids through diffusional and solvation corrections directly applied to the gas-phase thermo-kinetic data. In this work, a flexible framework is proposed for the calculation of the solvation correction involving closed-shell (i.e., non-free radical) and open-shell (i.e., free radicals) molecules. This novel model relies on the Peng-Robinson cubic equation of state (EoS) combined with a quantum-based continuum solvation model (COSMO-RS) through an advanced mixing rule. Unlike most predictive equations of state, the proposed model requires only pure compound inputs: critical temperature (T c , i), critical pressure (P c , i), acentric factor (ω i), and the screening charge distribution (σ -profile). These inputs were obtained for C/H/O free radicals using group corrections applied to the known values of the associated closed-shell molecules (parent molecules). The resulting EoS is able to provide fast predictions of solvation quantities of closed-shell molecules and C/H/O free radicals with a mean unsigned error of around 0.30 kcal/mol. The great advantage of this method is that it allows high-throughput computation of solvation quantities in pure solvents and mixtures at any temperature (including the supercritical domain), which could enable the simulation of complex oxidation kinetics in a wide range of applications. [ABSTRACT FROM AUTHOR]

• The present study entails asphaltene aggregation inhibition using the DESs. • COSMO-RS model was employed to screen 153 DESs for asphaltene solvation. • Thymol: diphenyl ether (1:1) DES shown stronger asphaltene dispersions than other DESs. • FTIR and NMR spectra indicate that solvation of asphaltene is due to the stronger hydrogen bonding and vdW energies. • This research provides insights for the rational design of DESs based on their interactions with asphaltene. Asphaltene precipitation/deposition adversely affects various oil and gas processes, such as oil recovery, transportation, and petroleum processing. The resulting increase in viscosity of crude oil decreases distillate yields creating unstable phase separation. Deep eutectic solvents (DESs) have recently gained interest as inhibitors of asphaltene aggregation. The goal of the present study is to derive the mechanism of inhibition of petroleum asphaltene aggregation by a novel screening of DESs. An archipelago-based chemical structure of asphaltene was adopted for performing quantum chemical calculations. The structure was used in the conductor-like screening model for real solvents (COSMO-RS) model to screen potential DESs for asphaltene precipitation. It was found that DESs containing thymol were the most promising of the 153 DES combinations screened. The COSMO-RS predictions were validated experimentally using solubility data of asphaltene in DESs. Among the studied DESs, thymol-diphenyl ether provided the highest solubility for asphaltene, which was further validated using the experimental and the COSMO-RS predicted data. In addition, to characterize the structural interactions between asphaltene and DESs, Fourier transform infrared (FTIR) spectroscopy and nuclear magnetic resonance (NMR) measurements were performed. It was found that strong interaction between asphaltene and the DESs is responsible for the higher asphaltene dispersion. The present approach opens pathways to rationally design and understand the impact of structural variation of DESs based on their interactions with asphaltene. [ABSTRACT FROM AUTHOR]

[Display omitted] • VLE measurements were performed on binary systems containing Ionic Liquid. • VLE data were successfully correlated by NRTL or COSMO-RS. • PC-SAFT equation of state were also used to correlate the VLE data. • Results shows that polar components were prone to stronger interactions with ILs. Ionic liquid vapor–liquid equilibrium (VLE) measurements were performed on binary systems for1-ethyl-3-methylimidazolium thiocynate [EMIM][SCN] (2) + {methanol, or propan-1-ol or water or acetonitrile}(1) at range temperatures between 273.15 and 363.15 K. Experiments were undertaken at pressures between 15 Pa and 255 kPa using a static device. The reported data were successfully correlated by means of two models, namely NRTL or COSMO-RS, and the PC-SAFT equation of state. While results obtained in this study indicate that the phase behavior of systems involving the ionic liquid and alcohols, water or acetonitrile can be accurately described by these three models, it was found that experimental data may be represented with higher accuracy with PC-SAFT than NRTL and COSMO-RS models. [ABSTRACT FROM AUTHOR]

Coumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such as alcohols. Despite the extensive use of coumarin, there are only a few reports documenting its solubility in organic solvents, and some reported data are incongruent, which was the direct impulse for this study. To resolve this problem, a theoretical congruency test was formulated using COSMO-RS-DARE for the determination of intermolecular interaction parameters, which allowed for the identification of outliers as suspicious datasets. The perfect match between back-computed values of coumarin solubility and the experimental ones confirms the reliability of the formulated theoretical approach and its adequacy for testing solubility data consistency. As the final approval, the temperature-related coumarin solubility in seven neat alcohols was determined experimentally. Four solvents (methanol, ethanol, 1-propanol, and 2-propanol) were used for reproducibility purposes, and an additional three (1-butanol, 1-pentanol, and 1-octanol) were used to extend the information on the homologous series. The consistency of this extended solubility dataset is discussed in terms of the comparison of remeasured solubility values with the ones already published and within the series of structurally similar solvents. The proposed procedure extends the range of applicability of COSMO-RS-DARE and provides a real and useful tool for consistency tests of already published solubility data, allowing for the approval/disapproval of existing data and filling gaps in datasets. Linear regressions utilizing a 2D molecular descriptor, SpMin2_Bhm, or the distance between solute and solvent in the Hansen solubility space, Ra, were formulated for the estimation of COMSO-RS-DARE integration parameters.

The aim of this work was to develop a simple and easy-to-apply model to predict the pH values of deep eutectic solvents (DESs) over a wide range of pH values that can be used in daily work. For this purpose, the pH values of 38 different DESs were measured (ranging from 0.36 to 9.31) and mathematically interpreted. To develop mathematical models, DESs were first numerically described using σ profiles generated with the COSMOtherm software. After the DESs’ description, the following models were used: (i) multiple linear regression (MLR), (ii) piecewise linear regression (PLR), and (iii) artificial neural networks (ANNs) to link the experimental values with the descriptors. Both PLR and ANN were found to be applicable to predict the pH values of DESs with a very high goodness of fit (R2independent validation > 0.8600). Due to the good mathematical correlation of the experimental and predicted values, the σ profile generated with COSMOtherm could be used as a DES molecular descriptor for the prediction of their pH values.

Conformational equilibria are at the heart of drug design, yet their energetic description is often hampered by the insufficient accuracy of low-cost methods. Here we present a flexible and semi-automatic workflow based on quantum chemistry, ReSCoSS, designed to identify relevant conformers and predict their equilibria across different solvent environments in the Conductor-like Screening Model for Real Solvents (COSMO-RS) framework. We demonstrate the utility and accuracy of the workflow through conformational case studies on several drug-like molecules from literature where relevant conformations are known. We further show that including ReSCoSS conformers significantly improves COSMO-RS based predictions of physicochemical properties over single-conformation approaches. ReSCoSS has found broad adoption in the in-house drug discovery and development work streams and has contributed to establishing quantum-chemistry methods as a strategic pillar in ligand discovery. [ABSTRACT FROM AUTHOR]

We investigate the minimum-energy path for the rotation of formal C=N double bonds in molecules with guanidine-like substructures as present in the chemical class of neonicotinoids. The transitions between the E- and Z-isomers of several neonicotinoids using scans of the torsional potential energy hypersurfaces are quantified at the DFT-level of theory. The validity of using this ansatz is checked by single-point CCSD(T) calculations for model systems like nitroguanidine. A combined approach of theory and experiment permits to unambiguously identify the relevant isomers present at ambient conditions. As an example, MP2-GIAO predictions of the NMR spectra of E- and Z-Clothianidin are experimentally confirmed by low-temperature NMR-experiments identifying for the first time the hitherto unknown Z-Isomer of Clothianidin. [ABSTRACT FROM AUTHOR]

Natural deep eutectic solvents (NADES) represent a promising group of green solvents employed for the extraction of bioactive compounds from medicinal plants. Due to the wide range of polarities of investigated solutes, and an outstanding number of combinations of NADES components, fine tuning and selection by software for modeling and evaluation of thermodynamic properties of solvents and solutes is a necessary step preceding the extraction from real samples. In this study, four hydrophilic NADES were chosen for the prediction of solubility of 19 bioactive compounds from Mediterranean plants, which was performed by COSMO-RS software. NADES structure optimization was performed by pseudocomponent approach and individual constituent approach. Change of hydrogen bond donor components of NADES did not show a significant influence on the solubility of screened solutes. According to both approaches, the investigated systems represent promising solvents for extraction of hydrophilic and moderately lipophilic flavonoids, terpenoids, and phenylpropanoids, while being unsuitable for extraction of the most lipophilic (logkow ≥ 4) natural products and compounds lacking polar functional groups due to the absence of sites participating in hydrogen bond formation. [ABSTRACT FROM AUTHOR]

In recent years, many compounds have been proposed as additives to conventional working fluids to improve the performance of the absorption refrigeration system. The main aim of this research is to show the influence of ionic liquid based additives on thermodynamic and physicochemical properties of {LiBr + water} solutions. The following additives: 3-(1-methyl-morpholinium)propane-1-sulfonate, N,N-di(2-hydroxyethyl)-N,N-dimethylammonium bromide, and N,N,N-tri(2-hydroxy-ethyl)-N-methylammonium bromide have been added to aqueous lithium bromide solutions (IL to LiBr mass fraction, w2 = 0.3). The physicochemical and thermodynamic properties of {LiBr (1) + additive (2) + water (3)} and {LiBr + water} systems including (vapor + liquid) phase equilibria (VLE), density (ρ) and dynamic viscosity (η) were determined over wide temperature and composition ranges. The conductor-like screening model for real solvents (COSMO-RS) was used for the VLE data prediction. For the density and dynamic viscosity correlations, empirical equations were applied. A comparison of experimental data for {LiBr + additive + water} with those for {LiBr + water} systems shows the influence of using the additives proposed in this work. The data presented are complementary to the current state of knowledge in this area and provide directions for future research. [ABSTRACT FROM AUTHOR]

The separation of benzene and cyclohexane is a challenging process in the petrochemical industry, mainly because of their close boiling points. Extractive separation of the benzene-cyclohexane mixture has been shown to be feasible, but it is important to find solvents with good extractive performance. In this work, 23 eutectic solvents (ESs) containing aromatic components were screened using the predictive COSMO-RS and their respective performance was compared with other solvents. The screening results were validated with experimental work in which the liquid–liquid equilibria of the three preselected ESs were studied with benzene and cyclohexane at 298.5 K and 101.325 kPa, with benzene concentrations in the feed ranging from 10 to 60 wt%. The performance of the ESs studied was compared with organic solvents, ionic liquids, and other ESs reported in the literature. This work demonstrates the potential for improved extractive separation of the benzene-cyclohexane mixture by using ESs with aromatic moieties.

In an attempt to evaluate the separation of certain impurities that arise in some stages of the production of cyclohexanone, this work analyzed the possibility of removing five of these substances via rectification. Due to the scarcity of experimental vapor–liquid equilibrium data for most of the solutions in the effluent of the global process, prior knowledge of their behavior is required. In this work, two predictive models, UNIFAC and COSMO-RS, were used to determine a priori the possibility of obtaining, by distillation, the individual components of seven of the binaries formed by the combination of these five compounds. Since both procedures described quasi-ideal behavior for all the chosen solutions, the results are considered as an approximation, owing to the special nature of the studied systems. The results and characteristics of each system are discussed separately.

The formation of deep eutectic solvents (DES) is tied to negative deviations to ideality caused by the establishment of stronger interactions in the mixture than in the pure DES precursors. This work tested thymol and menthol as hydrogen bond donors when combined with different flavonoids. Negative deviations from ideality were observed upon mixing thymol with either flavone or flavanone, two parent flavonoids that only have hydrogen bond acceptor (HBA) groups, thus forming non-ionic DES (Type V). On the other hand, the menthol systems with the same compounds generally showed positive deviations from ideality. That was also the case with the mixtures containing the more complex hydroxylated flavonoid, hesperetin, which resulted in positive deviations when mixed with either thymol or menthol. COSMO-RS successfully predicted the behavior of the solid-liquid phase diagram of the studied systems, allowing for evaluation of the impact of the different contributions to the intermolecular interactions, and proving to be a good tool for the design of DES.

Development of green extractions of natural compounds is an ongoing challenge for researches. The aim of the study was to evaluate the extraction of bioactive compounds (BACs) from oregano combining an experimental procedure with a theoretical approach using two computational simulation methods, Hansen solubility parameters (HSP) and conductor-like screening model for real solvents (COSMO-RS) software. In this study, the high-voltage electrical discharge-plasma (HVED) was used as one of new promising green extraction techniques. Optimization of processing extraction parameters (argon and nitrogen for generation of plasma, voltage―15 kV, 20 kV, and/or 25 kV), frequency (100 Hz), pulse duration (400 ns), and treatment time (3 and 9 min) was done using software STATGRAPHICS. Oregano extracts were prepared by pharmacopoeia, 1 g per 50 mL of solvents (water or aqueous ethanol (25 and 50% v/v) treated by HVED. Extraction process was controlled by analytical methods (determination of total phenolic compounds (TPC); antioxidant properties by electronic paramagnetic resonance (EPR), 2,2-diphenyl-2-picrylhydrazyl (DPPH) free radical assay; near-infrared (NIR) spectroscopy; and ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) characterization of phenolic compounds, and changes during and after extraction process were investigated. Process follows six principles of green extractions. Theoretical results were in line with experimental for solvent selection; ethanol had higher potential of solubility of BACs than water. Results showed that HVED, as a green extraction method, confirmed high potential for extraction of BACs from oregano with increased yield of individual BACs and TPC in obtained extracts and increased antioxidant activity, compared with untreated samples. [ABSTRACT FROM AUTHOR]

Imidazole (Im) and benzenesulfonic acid (BSA) formed deep eutectic solvents (DESs) were used as acidic catalyst and solvent for the dehydration of fructose to 5-hydroxymethylfurfural (5-HMF). The DES formation involved an acid–base neutralization to produce equimolar salt from BSA and Im, and subsequent interaction between equimolar salt as hydrogen bond acceptor and excessive BSA as hydrogen bond donor. The BSA-rich DES [Im:1.5BSA] with a 1:1.5 molar ratio of Im:BSA and 10% dosage exhibited high catalytic activity for fructose dehydration with a 5-HMF yield of 90.1% at 100 °C after a very short reaction time (3 min). The bifunctionality of [Im:1.5BSA] for promoting reaction rates and catalytic activity of fructose dehydration has been identified by tuned acidity of DESs and hydrogen bond interaction among fructose, 5-HMF, and DESs demonstrated by conductor-like screening model for real solvents (COSMO-RS) theory. [ABSTRACT FROM AUTHOR]

BACKGROUND tert‐Butanol (TBA) and water form an azeotrope at atmospheric pressure. Therefore, extractive distillation was adopted to separate the azeotropic mixture. As a new kind of solvent, the ionic liquids (ILs) 1,3‐dimethylimidazolium dimethylphosphate ([MMIM][DMP]) and 1‐ethyl‐3‐methylimidazolium diethylphosphate ([EMIM][DEP]) were chosen to break the azeotropic point in extractive distillation. RESULTS: For the ternary mixture of TBA + water + ILs, the isobaric vapor–liquid equilibrium data at atmospheric pressure for three IL mole fractions (0.1, 0.2 and 0.3) were measured. The results indicated that the volatility of TBA relative to water became higher after [MMIM][DMP] or [EMIM][DEP] was added. The nonrandom two‐liquid (NRTL) model and the COSMO‐RS theory were used to predict the ternary experimental data. The predicted results from the NRTL model showed good agreement with the experimental data. The predicted results from COSMO‐RS showed that the vapor‐phase mole fraction basically agreed with the experimental data and the equilibrium temperatures were lower than the experimental data. σ‐Profiles, σ‐potentials and σ‐surfaces were calculated based on COSMO‐RS. The results were the same as for the experiments, namely the interaction between water and ILs was stronger than other interactions; the affinity of water and [MMIM][DMP] was stronger than that of water and [EMIM][DEP]. CONCLUSIONS: The separation of the binary azeotrope of TBA and water was achieved after the ILs [MMIM][DMP] or [EMIM][DEP] were added. The separation ability of [MMIM][DMP] was better than that of [EMIM][DEP]. © 2020 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

The objective of this review is, to discuss recent advancements in screening methods for co-formers, evaluation cum confirmation methods and co-crystallization with examples. Co-crystals are considered as a new form of an old drug entity. Co-crystals improve the stability, hygroscopicity, solubility, dissolution, and physicochemical properties of pure drugs without altering chemical and pharmacological properties. Advancement in co-crystal formulation methods like electrospray and laser-irradiation methods are showing potential for solvent-free co-crystallization and tends to give better yield and lesser loss of materials. Screening methods are also transformed from trial and error to in-silico methods, which facilitate the selection process by reducing the time of screening and increasing the number of co-formers to be screened. Advanced evaluation methods like Raman and solid-state NMR spectroscopy provide a better understanding of crystal lattice by pinpointing the interaction between drug/co-former molecules. The same evaluation methods can also differentiate between the formation of salt and co-crystals. Co-crystals are helping open a new door in pharmaceutical industries in the field of formulation for the improvement of physicochemical properties in existing old molecules and several new molecules. With a motto of "making a good drug better", co-crystals show scope for vast research and give researchers an ocean of opportunities to make the impossible, possible., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Author(s).)

Deep Eutectic Solvents (DESs) are emerging as a promising medium for many chemical processes. They can be used to observe specific properties required for nanomaterials' applications. Controlled CO2 adsorption requires disaggregation of carbon nanotubes into smaller bundles which can be accomplished by dispersing them in aqueous DES system. In this study, response surface methodology (RSM) was adopted to examine the impacts of three important factors on the dispersion of single walled carbon nanotubes (SWNTs) in Choline Chloride-Glycerol (ChCl-Gly) DES; (i) ChCl-Gly (mass% in water), (ii) sonication energy input (J/mL), and (iii) SWNTs' concentration (mg/L). The net negative surface charge of ChCl-Gly, a “green solvent,” provided superior dispersion of inherently negatively charged SWNTs in water via electrostatic repulsion. The impacts of the dispersion factors were quantified by the average aggregate diameter (nm) and polydispersity (polydispersity index, PDI) of SWNTs in aqueous-DES systems. Models were developed, experimentally verified, and statistically validated to map the impacts of these factors and to obtain optimized dispersions. The optimized dispersions, characterized by the small (

In this work, 502 experimental data for CO2 solubilities and 132 for Henry's constants of CO2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.6, 63.0, and 59.1% for the logarithmic CO2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5), respectively, were observed for the prediction with the original COSMO-RS, while the predicted Henry's constants of CO2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperatures ranging of 293.15–333.15 K are more accurate than the predicted CO2 solubility with the original COSMO-RS. To improve the performance of COSMO-RS, 502 data points of CO2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RS with a temperature-pressure dependent parameter, and the CO2 solubility in the DES (1:6) was predicted to further verify the performance of the corrected model. The results indicate that the corrected COSMO-RS can significantly improve the model performance with the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can be used to predict the CO2 solubility in DESs with different mole ratios, for example, for the DES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of 10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally, the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecular interactions between an HBA (or HBD) and CO2, determining the CO2 solubility, and the dominant interactions for CO2 capture in DESs are the H-bond and Van der Waals force, followed by the misfit based on the analysis of the predicted excess enthalpies.

The solubility of dehydroabietic acid in (−)-α-pinene, p-cymene, (−)-β-caryophyllene, (−)-α-pinene + p-cymene, (−)-β-caryophyllene + p-cymene and (−)-α-pinene + (−)-β-caryophyllene were determined using the laser monitoring method at atmospheric pressure. The solubility of dehydroabietic acid was positively correlated with temperature from 295.15 to 339.46 K. (−)-α-pinene, p-cymene, and (−)-β-caryophyllene were found to be suitable for the solubilization of dehydroabietic acid. In addition, the non-random two liquid (NRTL), universal quasi-chemical (UNIQUAC), modified Apelblat, modified Wilson, modified Wilson–van’t Hoff, and λh models were applied to correlate the determined solubility data. The modified Apelblat model gave the minor deviation for dehydroabietic acid in monosolvents, while the λh equation showed the best result in the binary solvents. A comparative analysis of compatibility between solutes and solvents was carried out using Hansen solubility parameters. The thermodynamic functions of ΔsolH0, ΔsolS0, ΔsolG0 were calculated according to the van’t Hoff equation, indicating that the dissolution was an entropy-driven heat absorption process. The Conductor-like Screening Model for Real Solvents (COSMO-RS) combined with an experimental value was applied to predict the reasonable solubility data of dehydroabietic acid in the selected solvents systems. The interaction energy of the dehydroabietic acid with the solvent was analyzed by COSMO-RS.

The oxidized derivative of graphene named Graphene oxide (GO) are attractive materials as optoelectronic devices due to their optical response in the mid‐infrared wavelength spectral range; however, very large‐scaled synthesis methods and optical characterization are required. Here, GO thin films are fabricated on quartz by implementing simple two‐step pyrolysis processes by using renewable bamboo as source material. The effect of carbonization temperature (TCA) on the compositional, vibrational, and optoelectronic properties of the system are investigated. It was found that as TCA increases, graphite conversion rises, oxygen coverage reduces from 17 % to 4 %, and the band‐gap energy monotonically decreases from 0.30 to 0.11 eV. Theoretical predictions of the energy band‐gap variations with the oxide coverage obtained via density functional theory (DFT) computational simulations agree well with the experimental results, providing evidence of oxygen‐mediated charge‐transport scattering. Interestingly, in the optical response, increased TCA results in a blue‐shift of the absorption and the absorbance spectrum can be correlated with the large size distribution of the graphitic nano‐crystals of the samples. These results suggest that graphene oxide‐bamboo pyroligneous acid (GO) thin films exhibit optoelectronic response useful in developing photodetectors and emitter devices in the mid‐infrared (MIR) spectral range. [ABSTRACT FROM AUTHOR]

Ionic liquids (IL) are considered viable alternative solvents for CO2 capture. Because of this and the unlimited number of possible combinations between cations and anions, it is important to develop a systematic approach based on a reliable model for defining the best combinations to promote natural gas sweetening by enabling the most efficient CO2 capture accompanied by minimal hydrocarbons losses. Hence, in this study, the conductor-like screening model for real solvents (COSMO-RS) model was employed to predict the solubility of CO2, CH4, C2H6, and C3H8 in eight selected ILs with varying combinations of cations and anions. All predictions have been compared against experimental data from the literature which was obtained at the same conditions. The model and experimental data show similar trends and moderate agreement for each of the selected ILs. The observed deviations were 8–62%, 8–40%, 1–37%, and 29–35%, for CO2, CH4, C2H6, and C3H8, respectively. Both the experimental data and predictions confirm that [hmim][TCB] IL is more suitable for natural gas sweetening because of its higher CO2 solubility and selectivity than that of other ILs. Finally, the experimentally determined solubilities of these gases in ILs and conventional amine solvents are compared with highlight the greater efficiency of ILs. [ABSTRACT FROM AUTHOR]

After thousands of articles on solubility science (broadly including 'similarity' and 'compatibility') over the past decades, the formulator has been provided with surprisingly few tools that can help solve problems in the necessarily messy world of complex formulations. This failure of much of the academic enterprise has led to a culture of trial-and-error in formulation. Although a very few tools are of enduring value in solubility-related work, only one, currently, has a broad applicability across the range of solubility and compatibility problems faced by formulators. This tool is the Hansen Solubility Parameter (HSP) approach, which despite its many acknowledged faults and limitations is powerful and general enough to be able to guide users through formulation space with the help of on-line apps and data sets. The challenge for academics is not to fiddle with current tools but to think big and find new tools to exceed the power and generality of HSP. Image 1 [ABSTRACT FROM AUTHOR]

Within the framework of the 6th physical property blind challenge (SAMPL6) the authors have participated in predicting the octanol–water partition coefficients (logP) for several small drug like molecules. Those logP values where experimentally known by the organizers but only revealed after the submissions of the predictions. Two different sets of predictions were submitted by the authors, both based on the COSMOtherm implementation of COSMO-RS theory. COSMOtherm predictions using the FINE parametrization level (hmz0n) obtained the highest accuracy among all submissions as measured by the root mean squared error. COSMOquick predictions using a fast algorithm to estimate σ-profiles and an a posterio machine learning correction on top of the COSMOtherm results (3vqbi) scored 3rd out of 91 submissions. Both results underline the high quality of COSMO-RS derived molecular free energies in solution. [ABSTRACT FROM AUTHOR]

BACKGROUND: The selection of competent entrainer is very important for separating azeotrope systems by extractive distillation. Ionic liquids (ILs) are outstanding entrainers due to their excellent properties. However, it is time‐consuming to choose suitable ILs from the huge database of anions and cations. Herein, the selectivity and viscosity of ILs were combined as double standards to select suitable ILs for the separation of acetonitrile and ethanol mixture. RESULTS: The selectivity and viscosity of 450 ILs (25 cations and 18 anions) were predicted based on Conductor‐like Screening Model for Real Solvents (COSMO‐RS). 1‐Butyl‐3‐methylimidazolium acetate [BMIM][Ac] was selected as a potential entrainer due to its higher selectivity and lower viscosity and [BMIM][Cl] was chosen as a comparison item as ILs with [Cl]− anion have separation performance next to [Ac]−‐based ILs. The vapor–liquid equilibrium (VLE) data of the acetonitrile + ethanol + ILs systems were determined at 101.3 kPa and correlated with the non‐random two‐liquid (NRTL) model. The result showed that the addition of the two ILs produced a salting‐out effect on acetonitrile and enhanced the relative volatility of acetonitrile to ethanol. Furthermore, [BMIM][Ac] exhibited better separation performance than [BMIM][Cl] and our previous reported ILs, which are consistent with the predicted results. The reduced density gradient (RDG) method indicated that hydrogen bonding dominated the interactions between ethanol and IL. CONCLUSION: [BMIM][Ac] is a superior entrainer for the separation of acetonitrile–ethanol azeotrope. Compared to the previously studied ILs, there is a stronger hydrogen bond between ethanol and [BMIM][Ac]. This makes ethanol 'bundled' and acetonitrile more volatile, resulting in the superior separation performance of [BMIM][Ac]. © 2019 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

The solubilities of water in various hydrocarbons are usually needed to assess the water content in oil products. Because the solubilities of water in hydrocarbons are very small, which usually leads to large deviations in experiments, and because we have trouble carrying out experiments on bulk hydrocarbons, it is necessary to develop a more convenient molecular simulation approach to predict the solubility. In this paper, COSMO-RS, a statistical thermodynamic method based on quantum chemistry, has been employed to obtain the solubilities of water in n-alkanes, alkylcyclohexanes, alkylbenzenes and 1-alkenes by calculating the difference of the thermodynamic properties during the dissolution process. The predictions of COSMO-RS were compared with the experimental data, as well as those of API correlations and the Tsonopoulos correlation. The results indicate that COSMO-RS can better predict the trends of the solubility with high accuracy, where the deviations are within ± 29.41%. The characteristics of the solubilities of water in various hydrocarbons are interpreted systemically, especially for the influence of carbon number, CN. It particularly focuses on the non-monotonicity of the solubility curves of water in n-alkanes with the increase of CN. In addition, the effect of temperature on the characteristic of solubility is simultaneously investigated. [ABSTRACT FROM AUTHOR]

This study aimed to evaluate the extraction efficiency of six alternative solvents compared to hexane, conventionally used, for extraction of aromas from herbs and spices. It has been performed through theoretical approach using conductor-like screening model for real solvents (COSMO-RS) as predictive method and experimental approach based on gas chromatography–mass spectrometry (GC-MS) analysis paired with multivariate statistical analysis. Differences between theory and experiments have been noticed for cyclopentyl methyl ether (CPME) that appeared a good candidate in theory but gives the lowest extraction yield (14.12 g/L). Ethyl acetate (EtOAc) exhibited the highest extraction yield (18.74 g/L) and could be the most promising solvent to substitute hexane for aromas extraction from Pistacia. lentiscus L. leaves. [ABSTRACT FROM AUTHOR]

[Display omitted] • 456 HDES were evaluated for adsorption of short chain PFAS from water. • TOPO, T3623, TOAC, TOAB, TBAB were identified as the best HBA. • Camphor and L-arginine were identified as the best HBD. • Nonpolar interactions were dominant between HDES and PFAS. • Selected HDES and PFAS were characterized for their toxicity using VEGA model. In this study, our focus lies on hydrophobic deep eutectic solvents (HDES) as we explore their potential for the adsorption of short-chain per- and polyfluoroalkyl substances (PFAS) from water. This investigation utilizes Conductor-like Screening MOdel for Real Solvents (COSMO-RS) to fundamentally evaluate HDES for the adsorption of perfluorobutanesulfonic acid (PFBS), perfluorobutanoic acid (PFBA), perfluorohexanesulfonic acid (PFHxS), and perfluorohexanoic acid (PFHxA). By analyzing sigma surfaces, sigma profiles, and sigma potentials, it was observed that the PFAS compounds possess sufficiently strong nonpolar and hydrogen bond donating sites, having affinity towards hydrogen bond acceptor surfaces. According to the thermodynamic adsorption studies, short-chain PFAS exhibit higher affinity towards 5 main HBAs (trioctylphosphine oxide, tetrabutylammonium bromide, tetraoctylammonium chloride, tetraoctylammonium bromide, trihexyltetradecylphosphonium chloride) and 2 HBDs (camphor and L-arginine), with activity coefficients being as low as −13.07. Excess enthalpy analysis reveals that nonpolar interactions play a dominant role in the exchanges between HDES and PFAS compounds, suppressing hydrogen bonding interactions by an order of magnitude. TOPO: L-arginine (1:1) showed the lowest excess enthalpy of mixing for PFBS at −13.43 kJ/mol. The same HDES showed values of −10.60 kJ/mol, −15.14 kJ/mol, and −12.27 kJ/mol for PFBA, PFHxS, and PFHxA, respectively. Lastly, the best-performing solvent combinations underwent virtual models for property evaluation of chemicals within a global architecture (VEGA) analysis to assess their impact on human and environmental toxicity aspects such as mutagenicity, carcinogenicity, bioaccumulation, and acute toxicity. The outcome reveals that the best performing HDES components listed above present minimal toxicity and pose negligible environmental risks. [ABSTRACT FROM AUTHOR]

• Solubility of amino acids Glycine, L-alanine, and L-valine measured in NaI aqueous mixtures of ethanol at T = 298.15 K. • Solubility of each amino acid increases with increasing electrolyte concentration and decreases with increasing ethanol content in the solvent mixture. • The Setschenow equation and experimental solubility data showed NaI's salting-in effect in the solubility process for all amino acids. • Based on Kamlet-Taft equation, the polarity-polarizability parameter has the most significant effect on the solubility of the amino acids. • The molecular interactions in the solvent mixture were qualitatively investigated using the COSMO-RS method. In this study, the solubility of three amino acids including glycine, L-alanine, and L-valine was measured using the gravimetric method in aqueous mixtures with 0–100 % (w / w) ethanol in different salt concentrations of sodium iodide (from 0 to 2 mol kg−1) at 298.15 K and 89.1 kPa. The Setschenow equation was used to analyze the effect of the electrolyte on solubility. In addition, the multi-parameter Kamlet-Taft (KAT) equation was applied to provide detailed information on the solute–solvent and solvent–solvent interactions. Moreover, the molecular interactions in the solvent mixture were qualitatively investigated using the COSMO-RS method. The results showed that the solubility of each amino acid increases with increasing electrolyte concentration and decreases with increasing ethanol content in the solvent mixture. The Setschenow equation and experimental solubility data showed NaI's salting-in effect in the solubility process for all amino acids. It was found that the polarity-polarizability parameter of the solvent system has the most significant effect on the solubility of the amino acids. According to the COSMO-RS calculations, glycine and solvent system favor hydrogen bonding interactions while L-alanine and L-valine tend to interact with solvent more through hydrophobic interactions. [ABSTRACT FROM AUTHOR]

In the relentless battle against the impending climate crisis, deep eutectic solvents (DESs) have emerged as beacons of hope in the realm of green chemistry, igniting a resurgence of scientific exploration. These versatile compounds hold the promise of revolutionizing carbon capture, effectively countering the rising tide of carbon dioxide (CO 2) emissions responsible for global warming and climate instability. Their adaptability offers a tantalizing prospect, as they can be finely tailored for a multitude of applications, thereby encompassing the uncharted territory of potential DESs. Navigating this unexplored terrain underscores the vital need for predictive computational methods, which serve as our guiding compass in the expansive landscape of DESs. Thermodynamic modeling and solubility prognostications stand as our unwavering navigational aides on this treacherous odyssey. In this direction, the COSMO-RS model intertwined with the captivating Stochastic Gradient Boosting (SGB) algorithm. Together, they unveil the elusive truths pertaining to CO 2 solubility in DESs, forging a path toward a sustainable future. Our quest is substantiated by two exhaustive datasets, a repository of knowledge encompassing 1973 and 2327 CO 2 solubility data points spanning 132 and 150 distinct DESs respectively, encapsulating a spectrum of conditions. The SGB models, incorporating features derived from COSMO-RS, as well as accounting for pressure and temperature variables, furnishes predictions that harmonize seamlessly with experimental CO 2 solubility values, boasting an impressive Average Absolute Relative Deviation (AARD) of a mere 0.85% and 2.30% respectively. When juxtaposed with literature-reported methodologies like different EoS, as well as Computational Solvation, and machine learning (ML) models, our SGB model emerges as the epitome of reliability, offering robust forecasts of CO 2 solubility in DESs. It emerges as a potent tool for the design and selection of DESs for CO 2 capture and utilization, heralding a sustainable and environmentally conscientious future in the battle against climate change. • Trained and tested two methodologies to predict precise CO 2 solubility in DESs. • Utilized extensive CO 2 solubility datasets encompassing diverse experimental conditions for robust validation. • SGB models, integrating COSMO-RS, exhibit high accuracy with AARD of 0.85% and 2.30% for two datasets. • The Leverage algorithm was applied to ensure the models' statistical reliability. • Surpassing other methodologies, SGB ensures vital precision in designing sustainable CO 2 capture. [ABSTRACT FROM AUTHOR]