Linear Solvation Energy Relationship Approach Research Articles

Predicting partitioning from low density polyethylene to blood and adipose tissue by linear solvation energy relationship models.

The variety of polymers utilized in medical devices demands for testing of extractables and leachables according to ISO 10993-18:2020 in combination with ISO 10993-1:2018. The extraction of the materials involves the use of organic solvents as well as aqueous buffers to cover a wide range of polarity and pH-values, respectively. To estimate patient exposure to chemicals leaching from a polymer in direct body contact, simulating solvents are applied to best mimic the solubilization and partitioning behavior of the related tissue or body fluid. Here we apply linear solvation energy relationship (LSER) models to predict blood/water and adipose tissue/water partition coefficients. We suggest this predictive approach to project levels of potential leachables, design extraction experiments, and to identify the optimal composition of simulating extraction solvents. We compare our predictions to LSER predictions for commonly applied surrogates like ethanol/water mixtures, butanol, and octanol as well as olive oil, butanone, 1,4-dioxane for blood and adipose tissue, respectively. We therefore selected a set of 26 experimentally determined blood/water partition coefficients and 33 adipose tissue/water partition coefficients, where we demonstrate that based on the root mean squared error rmse the LSER approach performs better than surrogates like octanol or butanol and equally well as 60:40 ethanol/water for blood. For adipose tissue/water partitioning, the experimentally determined octanol/water partition coefficient performs best but the rmse is at the same range as our LSER approach based on experimentally determined descriptors. Further, we applied our approach for 248 extractables where we calculated blood/low density polyethylene (LDPE) and adipose tissue/LDPE partition coefficients. By this approach, we successfully identified chemicals of potential interest to a toxicological evaluation based on the total risk score.

Synthesis of (tricyanofuran-3-ylmethylene)hydrazinyl thiazole-containing chromophore: A study of its photophysical properties, solvatochromism, and TD-DFT computations.

The chromophore 2-2-(3-cyano-5,5-dimethyl-4-((2-[thiazol-2-yl]hydrazono)methyl)-furan-2(5H)-ylidene)malononitrile (TzHTCF) was prepared by diazo-coupling of diazotized 2-aminothiazole with 3-cyano-2-(dicyanomethylene)-4,5,5-trimethylfuran (TCF). The TzHTCF absorption solvatochromism, in different polarity solvents, demonstrated a ΔEmax = +4.74 in which the positive sign implied the occurrence of a red shift and the TzHTCF lowest excited state was more polar than its ground state. In addition, the TzHTCF fluorescence spectrum produced a λem in the 416-670 nm range and was more dependent on the solvent polarity than the absorption λmax , despite both exhibiting a red shift of 24 and 254 nm, respectively. To discover the Stokes shift ( behaviour of the TzHTCF derivative, Lippert-Mataga and linear solvation-energy relationship (LSER) formulations were utilized in which the LSER approach displayed better results than the Lippert-Mataga method (R2 = 0.9931). Furthermore, the LSER showed that the absorption and fluorescence solvatochromic behaviours were dependent on the solvent's hydrogen-bond donor (α) and acceptor (β), along with the solvent's polarizability (π*). Moreover, DFT calculations showed that TzHTCF has a planar configuration and its simulated absorption and emission spectra in dimethyl sulphoxide revealed that λmax primarily originated from the HOMO→LUMO and HOMO-1→LUMO transitions, respectively.

Hesperetin Solubility in Aqueous Co-solvent Mixtures of Methanol and Ethanol: Solute Descriptors, Solvent Effect and Preferential Solvation Analysis

Solubility data for hesperetin in pure solvents and alcohol-rich regions of aqueous mixtures of methanol and ethanol were used to derive the solute descriptors for solubility prediction of hesperetin by using the Abraham solvation parameter model. Solubility data in aqueous mixtures of methanol and ethanol were analyzed by the linear solvation energy relationships approach to provide detailed insight into the solvent effect. In this regard, energy terms for solute–solvent and solvent–solvent interactions were defined in terms of dipolarity–polarizability, hydrogen bond basicity, hydrogen bond acidity and Hildebrand solvent parameter. Results indicate that the main contribution was from solvent–solvent interactions represented by the cavity term. Preferential solvation analysis was performed with the help of inverse Kirkwood–Buff integrals approach. Local composition and preferential solvation parameter were calculated as a function of mole fraction of methanol and ethanol. Results show that hesperetin is preferentially surrounded by water in water-rich regions, whereas methanol or ethanol are preferred in other compositions. This observation was discussed in terms of the solute hydrophobic hydration and specific hydrogen bonding interactions.

QSAR characterization of new synthesized hydantoins with antiproliferative activity.

Hydantois have been identified as constituents of a number of pharmacologically active molecules. In the present study, we have examined in vitro antiproliferative activity against human colon cancer cell lines HCT-116 of three series of 3-(4-substituted benzyl)-hydantoins with various substituent attached in position 5 of the hydantoin ring. Since the investigated compounds have recently been synthesized and show antiproliferative activity, a good understanding of the properties of the potential drug responsible for their pharmacokinetics is an important goal for their further development. One of the important properties is lipophilicity. Lipophilicity has been assessed by reversed-phase liquid chromatography (high-performance thin-layer chromatography and high-pressure liquid chromatography) by means of direct and indirect (using calibration curve) methods. Chromatographic lipophilicity indices in addition to calculated logP values were compared by hierarchical cluster analysis. The linear solvation energy relationship approach was used to understand and compare the types and relative strength of the molecular interactions that occur in the chromatographic as well as in the n-octanol-water partitioning systems. Finally, correlation between in silico pharmacokinetic predictors and antiproliferative activity was examined. Preliminary quantitative structure-activity relationship modeling indicates that pharmacokinetic predictors capture only one-quarter of all chemical features that are important for antiproliferative activity itself. Among selected descriptors are chromatographic lipophilicity indices.

Solubility Modeling, Solute–Solvent Interactions, and Thermodynamic Dissolution Properties of p-Nitrophenylacetonitrile in Sixteen Monosolvents at Temperatures Ranging from 278.15 to 333.15 K

The investigation on p-nitrophenylacetonitrile solubility in ethanol, methanol, isopropanol, n-propanol, acetonitrile, acetone, ethyl acetate, toluene, n-butanol, cyclohexane, 2-butanone, isobutanol, acetic acid, 1,4-dioxane, water, and ethylbenzene was performed via the shake-flask technique covering the temperature range from 278.15 to 333.15 K at local atmospheric pressure. The mole fraction solubility of p-nitrophenylacetonitrile increased with an increase of the studied temperature and followed a sequence in the 16 solvents with the exception of 1,4-dioxane: ethyl acetate > acetone > (acetonitrile, 2-butanone) > toluene > acetic acid > ethylbenzene > methanol > ethanol > n-propanol > n-butanol > isopropanol > isobutanol > cyclohexane > water. There was no solvation or polymorphic transformation during the experiment process. Correlation was made for the obtained p-nitrophenylacetonitrile solubility in the 16 solvents using the λh, Apelblat, Wilson, and NRTL models. The obtained maximum relative average deviation was 2.67%, and root-mean-square deviation, 2.57 × 10–3. The solute–solvent and solvent–solvent interactions were studied based on the linear solvation energy relationship approach. Furthermore, the thermodynamic dissolution properties, reduced excess enthalpy, and activity coefficient under infinitesimal condition were also computed.

Solubility modelling, solvent effect and preferential solvation of allopurinol in aqueous co-solvent mixtures of ethanol, isopropanol, N,N-dimethylformamide and 1-methyl-2-pyrrolidone

The equilibrium solubility data of allopurinol in aqueous co-solvent mixtures of ethanol, isopropanol, N,N-dimethylformamide (DMF) and 1-methyl-2-pyrrolidone (NMP) was experimentally determined by a saturation shake-flask method within the temperatures from 293.15 K to 333.15 K under atmospheric pressure. It was found that in the (DMF + water) and (NMP + water) systems, the solubilities of allopurinol increased with increasing temperature and DMF (NMP) composition. However in the (ethanol + water) and (isopropanol + water) systems, they increased at first and then decreased with an increase in mass fractions of ethanol and isopropanol. The determined solubility values were correlated by using the Jouyban-Acree, van’t Hoff-Jouyban-Acree and Apelblat-Jouyban-Acree models obtaining average relative deviations lower than 6.84% for correlative studies. Preferential solvation parameters of allopurinol were derived by means of the inverse Kirkwood-Buff integrals method. There were significant different behaviours of the allopurinol between in ethanol (isopropanol) + water and DMF (NMP) + water mixtures. The preferential solvation parameter δx1,3 by co-solvent is positive in the regions of 0.25 < x1 < 0.56–0.57 for ethanol, 0.20 < x1 < 0.52–0.53 for isopropanol, 0.20 < x1 < 1 for DMF and 0.16 < x1 < 1.00 for NMP. It is conjecturable that in these regions, where allopurinol is preferentially solvated by the co-solvents, allopurinol is acting as a Lewis acid with ethanol (isopropanol, DMF or NMP) molecules. Furthermore, the main effects of solvent on the solubility were analysed by linear solvation energy relationships approach taking Kamlet-Taft scales as empirical solvent parameters.

Protonation of polyaniline-coated silica stationary phase affects the retention behavior of neutral hydrophobic solutes in reversed-phase capillary liquid chromatography.

Because of its high conductivity when acid doped, polyaniline is known as a synthetic metal and is used in a wide range of applications, such as supercapacitors, biosensors, electrochromic devices, or solar and fuel cells. Emeraldine is the partly oxidized, stable form of polyaniline, consisting of alternating diaminobenzenoid and iminoquinoid segments. When acidified, the nitrogen atoms of emeraldine become protonated. Due to electrostatic repulsion between positive charges, the polarity and morphology of emeraldine chains presumably change; however, the protonation effects on emeraldine have not yet been clarified. Thus, we investigated these changes by reversed-phase capillary liquid chromatography using a linear solvation energy relationship approach to assess differences in dominant retention interactions under a significantly varied mobile phase pH. We observed that hydrophobicity dominates the intermolecular interactions under both acidic and alkaline eluent conditions, albeit to different extents. Therefore, by tuning the mobile phase pH, we can even modulate the retention of neutral hydrophobic solutes, such as aromatic hydrocarbons, because the pH-dependent charge and structure of polymer chains of the emeraldine-coated silica stationary phase show a mixed-mode separation mechanism.

Investigations into the separation behaviour of perfluorinated C8 and undecanoic acid modified silica hydride stationary phases

In this study, the surface charge properties of perfluorinated C8 (PerfluoroC8) and undecanoic acid (UDA) modified silica hydride stationary phases have been investigated. The zeta potential values of these stationary phases were measured in aqueous/acetonitrile mobile phases of different pH, buffer concentrations and acetonitrile contents. The retention behaviour of several basic, acidic and neutral compounds were then examined with these two stationary phases, with U-shaped retention dependencies evident with regard to the organic solvent content of the mobile phase. Plots of the logarithmic retention factor versus buffer concentration revealed slopes ≥ −0.41 for both stationary phases, indicating the involvement of mixed mode retention mechanisms with contributions from both ionic and non-ionic interactions. Using a linear solvation energy relationship approach, the origins of these interactions under different mobile phase conditions were differentiated and quantified. The PerfluoroC8 stationary phase exhibited stronger retention for basic compounds under high acetonitrile content mobile phase conditions, whilst stronger retention was observed for all compounds with the UDA stationary phase under high aqueous content mobile phase conditions. The more negative zeta potentials of the UDA stationary phase correlated with higher total charge density, surface charge density and charge density at the beta plane (the outer plane of the double layer) compared to the PerfluoroC8 stationary phase. With mobile phases of low buffer concentrations, more negative zeta potential values were unexpectedly observed for the PerfluoroC8 stationary phase with slight increases in the C descriptor value, reflecting also the greater accessibility of the analytes to the stationary phase surface. Comparison of the retention behaviours on these phases with other types of silica hydride stationary phases has revealed different patterns of selectivity.

Retention mechanism of a cholesterol-coated C18 stationary phase: van’t Hoff and Linear Solvation Energy Relationships (LSER) approaches

This study examines the effect of temperature on the dynamic cholesterol coating of a C18 stationary phase and the effect of this coating on the retention mechanism. In general, an increase in temperature results in a decrease in the mass of cholesterol coated on the stationary phase. Typically, an increase in temperature from 25 °C to 55 °C results in a nearly 60% reduction in the mass of cholesterol loaded. The inclusion of temperature, along with loading solvent composition and cholesterol concentration in the loading solvent, allows for loading a targeted amount of cholesterol on the stationary phase over an order-of-magnitude range. In addition to loading studies, the retention mechanism of small non-ionizable solutes was examined on cholesterol-coated stationary phases. A van’t Hoff analysis was performed to assess retention thermodynamics, while a LSER approach was used to examine retention mechanism. With 50/50 water/organic mobile phases, the addition of cholesterol results in an increase in the entropic contribution to retention, with a decrease in the enthalpic contribution. The opposite trend is seen with 40/60 water/organic mobile phases. LSER system constants are also affected by a cholesterol coating on the stationary phase, with some changing to favor elution and others changing to favor retention.

Linear Solvation Energy Relationship as a potential predictive tool to investigate catalytic properties: A study of perovskite materials in DeNO x and DeN 2O applications

The Linear Solvation Energy Relationship approach has been developed in order to correlate adsorptive properties of LaCoO 3 perovskite based materials with their catalytic performances. Particular attention was paid to the influence of palladium incorporation according to two different routes: (i) a sol–gel method leading to oxidic palladium species homogeneously distributed in the bulk structure and (ii) a conventional wet impregnation route with a preferential segregation of palladium species at the surface. Substantial changes in the simultaneous catalytic decomposition of NO and N 2O were observed on LaCoO 3 with no meaningful NO conversion contrarily to N 2O. It has been found that the sol–gel method leads to significant improvement in N 2O conversion related to an enhancement of the hydrogen bond acceptor character predicted by the LSER approach. Subsequent predictions also revealed the strong affinity of water which was found to inhibit the rate of N 2O decomposition.

Characterization of Adsorption Mechanisms of Volatile Organic Compounds with Montmorillonite at Different Levels of Relative Humidity via a Linear Solvation Energy Relationship Approach

The sorption mechanisms of volatile organic compounds (VOCs) with montmorillonite, a clay, need to be studied adequately to predict the fate of VOCs in the environment and to fully employ the sorption characteristics of clays to control VOC pollution. The sorption of VOCs as vapors to a typical montmorillonite, STx-1, at different levels of relative humidity were characterized using a linear solvation energy relationship (LSER). The fitted LSER equation was obtained by a multiple regression of the partition coefficients of 22 probe chemicals against their solvation parameters. The coefficients of the five-parameter LSER equations show that montmorillonite interacts with VOC molecules mainly through dispersion, partly through dipolarity/polarizability and hydrogen bonds, and with negatively π-/n-electron pair interaction under dry conditions. With an increase of relative humidity, hydrated montmorillonite behaves both as a hydrogen-bond donor (HBD) and hydrogen-bond acceptor (HBA) and interacts with chemic...

Assessment of PDMS-Water Partition Coefficients: Implications for Passive Environmental Sampling of Hydrophobic Organic Compounds

Solid-phase microextraction (SPME) has shown potential as an in situ passive-sampling technique in aquatic environments. The reliability of this method depends upon accurate determination of the partition coefficient between the fiber coating and water (K(f)). For some hydrophobic organic compounds (HOCs), K(f) values spanning 4 orders of magnitude have been reported for polydimethylsiloxane (PDMS) and water. However, 24% of the published data examined in this review did not pass the criterion for negligible depletion, resulting in questionable K(f) values. The range in reported K(f) is reduced to just over 2 orders of magnitude for some polychlorinated biphenyls (PCBs) when these questionable values are removed. Other factors that could account for the range in reported K(f), such as fiber-coating thickness and fiber manufacturer, were evaluated and found to be insignificant. In addition to accurate measurement of K(f), an understanding of the impact of environmental variables, such as temperature and ionic strength, on partitioning is essential for application of laboratory-measured K(f) values to field samples. To date, few studies have measured K(f) for HOCs at conditions other than at 20° or 25 °C in distilled water. The available data indicate measurable variations in K(f) at different temperatures and different ionic strengths. Therefore, if the appropriate environmental variables are not taken into account, significant error will be introduced into calculated aqueous concentrations using this passive sampling technique. A multiparameter linear solvation energy relationship (LSER) was developed to estimate log K(f) in distilled water at 25 °C based on published physicochemical parameters. This method provided a good correlation (R(2) = 0.94) between measured and predicted log K(f) values for several compound classes. Thus, an LSER approach may offer a reliable means of predicting log K(f) for HOCs whose experimental log K(f) values are presently unavailable. Future research should focus on understanding the impact of environmental variables on K(f). Obtaining the data needed for an LSER approach to estimate K(f) for all environmentally relevant HOCs would be beneficial to the application of SPME as a passive-sampling technique.

Evaluating Activated Carbon−Water Sorption Coefficients of Organic Compounds Using a Linear Solvation Energy Relationship Approach and Sorbate Chemical Activities

A linear solvation energy relationship (LSER) approach was used to investigate the evolving contributions of intermolecular interactions controlling organic compound sorption by granular activated carbon (GAC) from water as a function of sorbate chemical activities. Using a particular GAC (20-40 mesh Darco), 14 sorption isotherms were measured using sorbates with diverse functional groups to represent the range of possible surface interactions, and the data for each sorbate were fit with the Freundlich equation. Using interpolated adsorption coefficients, Kd values (L/kg), LSERs for specific sorbate activities (0.1, 0.01, and 0.001 saturation) were deduced. These expressions revealed that the intermolecular interactions controlling sorption to our particular GAC from water evolved with sorbate activities, such that a global correlation dependent on sorbate activity was found: log Kd (L/kg) = [(3.76 +/- 0.28) - (0.20 +/- 0.10) log ai]V + [(-0.80 +/- 0.14) - (0.48 +/- 0.05) log ai]S + [(-4.47 +/- 0.20) + (0.16 +/- 0.06) log ai]B + (0.73 +/- 0.28) - (0.24 +/- 0.09) log ai (N = 176, R2 = 0.96), where log ai is the activity of sorbate i, V is McGowan's characteristic volume for the sorbate, S reflects the compound's polarity/polarizability, and B reflects the compound's electron-donation basicity. Hence, sorption was promoted by dispersive forces and was diminished for sorbates capable of proton acceptance/electron donation, although both of these became less important at higher sorbate activities. Other intermolecular interactions were only weakly contributing (e.g., the "S" term) or were not significant at all for this GAC (i.e., the "R" and "A" terms). This result implies the Freundlich coefficients, Kf, for sorbates are given by (3.76V - 0.80S - 4.47B + 0.73) + (0.20V + 0.48S - 0.16B + 0.24) log Ci,w(satn), and their exponents, 1/n, are equal to -0.20V - 0.48S + 0.16B + 0.76. The data set could also be used to deduce a sorbate concentration-dependent LSER which would be useful for estimating equilibrium sorption coefficients for new sorbates of interest: log Kd (L/kg) = [(1.89 +/- 0.07) - (0.22 +/- 0.06) log Ci,w]V + [(0.90 +/- 0.05) - (0.48 +/- 0.03) log Ci,w]S + [(-2.36 +/- 0.07) + (0.30 +/- 0.05) log Ci,w]B + (2.98 +/- 0.07) - (0.26 +/- 0.06) log Ci,w (N = 176, R2 = 0.98), where log Ci,w is the concentration in water of each sorbate (mg/L).

Characterization of sorption mechanisms of solid-phase microextraction with volatile organic compounds in air samples using a linear solvation energy relationship approach

The linear solvation energy relationship (LSER) model was used to characterize interactions responsible for sorption of volatile organic compounds (VOCs) in air samples on six different solid-phase microextraction (SPME) fibers at 296 K and zero relative humidity. The polydimethylsiloxane and polyacrylate fibers sorption data were also modeled at different relative humidities in the range of 10–90% and influence of water vapors on the extraction process is discussed. The LSER equations were obtained by a multiple regression of the distribution coefficients of 14 probe solutes on an appropriate SPME fiber against the solvation parameters of the solutes. The derived LSER equations successfully predicted the VOC distribution coefficients and the selectivity of individual SPME fibers for the various volatile solutes. The LSER approach coupled with SPME is a relatively simple and reliable tool to rapidly characterize the sorption mechanism of VOCs with various stationary phases and may potentially be applied to design and test new chromatographic materials for sampling or separation of VOCs.

Predicting dermal permeability of biocides in commercial cutting fluids using a LSER approach

The aim of this study is to predict dermal permeability of four phenolic biocides in four different formulations using a linear solvation energy relationship (LSER) approach, with a calibrated flow through diffusion cell system. Mathematical descriptors were determined in the laboratory, by mathematical computations, and by statistical methods. Infinite doses of 4 biocides and 25 probe chemicals in water, 17% methanol and 2 commercial metalworking fluids namely Astrocut–C ® and Tapfree 2 ® were applied to porcine skin flow through diffusion cells. The strength coefficients for the 25 probe compounds for each system were determined from multiple linear regression analysis and plugged into the Abraham's LSER equation to predict permeability values for biocides. Biocide permeability significantly decreased in methanol, Astrocut–C ® and Tapfree 2 ® when compared to water. The strength coefficients revealed that hydrophobicity played an important role in explaining the reduced permeability in vehicles compared to water. This finding is important for selection of biocides and cutting fluids formulation. The R 2 between experimental and predicted log Kp of probe solutes for water, methanol, Astrocut–C ® and Tapfree 2 ® were 0.70, 0.78, 0.89 and 0.84, respectively. In conclusion, the LSER approach adequately predicted the dermal permeability of four biocides in commercial cutting fluids and also shed light on the chemical interactions resulting in reduced permeability.

The influence of demineralisation and ammoxidation on the adsorption properties of an activated carbon prepared from a Polish lignite

The preparation of cheap nitrogen-enriched materials with large adsorptive capacities and selectivity towards volatile organic compounds remains a challenge. Ammoxidation has been used to prepare nitrogen-enriched activated carbons using a demineralised Polish lignite. The lignite samples were demineralised by two different methods before nitrogen-enrichment by ammoxidation and physical activation in steam. The surface chemistry was investigated by elemental analysis, Boehm titration, infrared and XPS spectroscopies and adsorptive properties by a linear solvation energy relationship approach. Results show a quasi-total demineralisation and a higher reactivity towards nitrogen for the demineralised samples. The BET surface is also higher than for the non-demineralised lignite. Active carbons previously ammoxidated and demineralised are more interesting in terms of selective removal of gaseous pollutants.

Retention characteristics of a new butylimidazolium-based stationary phase

A new HPLC stationary phase has been synthesized based on the ionic liquid n-butylimidazolium bromide. Imidazolium was covalently immobilized on a silica substrate through an n-alkyl tether and the retention characteristics of the resulting stationary phase were evaluated systematically. Using 28 small aromatic test solutes and reversed phase conditions, the linear solvation energy relationship approach was successfully used to characterize this new phase. The retention characteristics of the test solutes show remarkable similarity with phenyl stationary phases, despite the presence of a positive charge on the new imidazolium phase. Operated in the reversed phase mode, this new stationary phase shows considerable promise for the separation of neutral solutes and points to the potential for a truly multi-modal stationary phase.

Characterization of Sorption Mechanisms of VOCs with Organobentonites Using a LSER Approach

To fully utilize the sorption traits of organobentonites to control volatile organic compounds (VOCs) pollution, the sorption mechanisms of VOCs with organobentonites need to be understood adequately. The sorption of VOCs as vapors to a typical organobentonite, modified with cetyltrimethylammonium bromide (CTMAB-bentonite), was characterized using a linear solvation energy relationship (LSER) of the type log Kc = c + rR2 + s pi2H + a sigma(alpha2)H + b sigma(beta2)H + l log L16. The fitted LSER equation, log Kc = 0.434 + 0.968R2 - 0.0886pi2H + 2.170sigma(alpha2)H + 1.611sigma(beta2)H + 0.417 log L16, was obtained by a multiple regression of the partition coefficients of 22 probe solutes against the solvation parameters of the solutes. The coefficients of the LSER equation show that CTMAB-bentonite is a sorbent with nonsignificant dipolarity/polarizability, interacts with solutes partly through pi-/n-electron pairs, behaves both as hydrogen-bond donor and hydrogen-bond acceptor, and can interact with solutes by cavity/dispersion interactions. The related terms in LSER suggest that the potential factors governing the sorption of VOCs onto CTMAB-bentonite are dispersion interactions, hydrogen-bond acidity interactions, hydrogen-bond basicity interactions, and pi-/n-electron interactions. The dispersion interaction is recognized to be the predominant parameter for most solutes, whereas the contributions of the other parameters depend on specific solutes. The derived LSER equation successfully predicted the VOC partition coefficients and the selectivity of CTMAB-bentonite for the VOCs. The relationship between LSER and adsorption/partition model was compared. The classification of sorption mechanisms by LSER goes on the molecular interaction types between sorbate and sorbent, and classification by adsorption/partition model goes on the property difference among various components of sorbent. The LSER approach coupled with inverse gas chromatography (IGC) is a comparatively simple and reliable tool to rapidly characterize the sorption mechanism of VOCs with solid sorbents such as CTMAB-bentonite, and may potentially be applied to the design of an organoclay sorbent for control of VOCs.

03/02655 Study of the influence of the soluble organic fraction of an exhaust diesel soot by a linear solvation energy relationship approach: Burg, P. and Cagniant, D. Carbon, 2003, 41, (5), 1031–1035

03/02655 Study of the influence of the soluble organic fraction of an exhaust diesel soot by a linear solvation energy relationship approach: Burg, P. and Cagniant, D. Carbon, 2003, 41, (5), 1031–1035

An improved estimation of water–organic liquid interfacial tension based on linear solvation energy relationship approach

An equation based on the linear solvation energy relationship (LSER) was proposed to predict the interfacial tension between organic liquid and water. The equation takes into account five parameters characterizing properties of the organic liquid molecule: excess molar refraction, solute dipolarity/polarizability, effective hydrogen bond acidity, effective hydrogen bond basicity, and the McGowan molar intrinsic volume. The proposed equation provides a better approximation of the interfacial tension than a similar one derived earlier by Freitas et al. (J. Phys. Chem. B 101 (1997, 7488-7493), which is based on seven terms.