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At least 19 recordsLinked to original sources
PubMed2004

Solvent effects on infrared spectra of methyl 4-hydroxybenzoate in pure organic solvents and in ethanol/CCl4 binary solvents.

Infrared spectroscopy studies of methyl 4-hydroxybenzoate (MHB) in 17 different organic solvents and in ethanol/CCl4 binary solvent were undertaken to investigate the solvent-solute interactions. The frequencies of carbonyl stretching vibration nu(C=O) of MHB in single solvents were correlated with the solvent acceptor number (AN) and the linear solvation energy relationships (LSER). The assignments of the two bands of nu(C=O) of MHB in alcohols and the single one of that in non-alcoholic solvents were discussed. The shifts of nu(C=O) of MHB in ethanol/CCl4 binary solvents showed that several kinds of solute-solvent hydrogen bonding interactions coexisted in the mixture solvents, with a change in the mole fraction of ethanol in the binary solvents.

Alcohols↗
PubMed2001

Positional effect of solute functional group among positional isomers in hydroxyl group-solvent and carbonyl group-solvent specific interactions in menthanol--water mixed solvents monitored by high-performance liquid chromatography.

We have evaluated the hydroxyl group-solvent and carbonyl group-solvent specific interactions by using mostly an Alltima C18 stationary phase and subsidiarily squalane-adsorbed C18 phase, and by measuring the retention data of carefully selected solutes in 60:40, 70:30, 80:20 and 90:10 (%, v/v) methanol-water eluents at 25, 30, 35, 40, 45 and 50 degrees C. The selected solutes are four positional isomers of phenylbutanol, 5-phenyl-1-pentanol, three positional isomers of alkylarylketone derived from butylbenzene, and 1-phenyl-2-hexanone. The magnitudes of carbonyl group-solvent specific interaction enthalpies are larger than those of hydroxyl group-solvent specific interaction enthalpies in general. We observed clear discrepancies in functional group-solvent specific interactions among positional isomers. The spatial accessibility of the functional group by the solvent molecules seems to govern the strength of interaction. The relationships between molecular structures and functional group accessibilities have been discussed. The specific functional group-mobile phase interactions obtained by the Alltima C18 stationary phase were systematically different from those obtained by the squalane-impregnated C18 stationary phase, which may be due to structural differences between the two phases.

Chromatography, High Pressure Liquid↗
PubMedDate not supplied

Effect of the solvent-non-solvent pairs on the surface morphology and release behaviour of ethylcellulose microcapsules prepared by non-solvent-addition phase separation method.

Four solvent-non-solvent pairs (ethyl-acetate-cyclohexane, dichloromethane-cyclohexane, acetone-cyclohexane and dichloromethane-n-hexane) with different solubility parameter differences were chosen to prepare ethylcellulose microcapsules containing theophylline by using non-solvent-addition phase separation method. The results showed that the surface morphology and release behaviour of microcapsules were greatly affected by different solvent-non-solvent pairs. The surface of the microcapsules prepared from the system of high solubility parameter difference was more smooth than those from the systems of low solubility parameter difference. The release rate of the drug from microcapsules decreased with increasing solubility parameter difference of the preparative system. The determination of the wall thickness and porosity of the microcapsules could reasonably explain the release characteristics. The porosity of the microcapsules decreased with the increase of solubility parameter difference of the preparative system, but the wall thickness of the microcapsules showed a corresponding increase. The release of the drug from various ethylcellulose microcapsules fitted first-order kinetics with biphasic release profiles.

Cellulose↗
PubMed1996

Solvent effects on chemical processes. 11. Solvent effects on the kinetics of decarboxylative dechlorination of N-chloro amino acids in binary aqueous-organic solvents.

The phenomenological theory of solvent effects is extended to chemical reaction rates and is tested against experimental data on the decarboxylative dechlorination of N-chloroalanine and N-chloroleucine at 25 degrees C in binary aqueous-organic solvent mixtures. The organic cosolvents studied were methanol, ethanol, l-propanol, 2-propanol, ethylene glycol, propylene glycol, acetonitrile, and dioxane. Reaction rates increased in all cosolvent systems. The kinetic solvent effects could be quantitatively described by the theory, and the parameters of the theory (solvation exchange constants K1 and K2 and cavity surface area parameter delta g++) were found to possess magnitudes reasonable for the physical significance assigned to them. In particular, the delta g++ value is consistent with a recent measurement of the volume of activation delta V++ of the reaction.

Amino Acids↗
PubMed1997

Residual solvents in biodegradable microparticles. Influence of process parameters on the residual solvent in microparticles produced by the aerosol solvent extraction system (ASES) process.

Different batches of microparticles were produced by the aerosol solvent extraction system (ASES) utilizing the extraction properties of supercritical carbon dioxide. Using a central composite design, the influence of production conditions such as spraying rate of the polymer solution and pump rate of the circulating carbon dioxide phase, on the characteristics of microparticles was studied. The experiments were carried out with regard to the residual solvent in the particles, the residual methylene chloride in the carbon dioxide flow of the ASES, the particle size, the morphology, and the yield. The results showed an influence of the pump rate of carbon dioxide on the yield, on the residual solvent in the microparticles, and on the circulating carbon dioxide. There was no major influence of the production conditions on the size and morphology of the microparticles, indicating that the ASES process seems to be a precipitation process.

Aerosols↗
PubMed1990

Solvent model for protein crystals: on occupancy parameters for discrete solvent sites and the solvent continuum.

On the basis of test calculations, Kundrot & Richards [Acta Cryst. (1987), B43, 544-547] suggest that for models of protein crystal structures based on limited-resolution X-ray data, it is not appropriate to vary both the occupany (Q) and thermal (B) parameters for the solvent molecules during refinement. There are compelling reasons, however, to adjust both parameters. If the data are sufficiently extensive to include a B parameter for each solvent site, then an adjustable Q parameter should also be included if the model is to represent physical reality. To fix Q at some arbitrary value as suggested, means that differences in occupancy will be absorbed in the 'thermal' parameters, leading to the errors corresponding to the electron density plots of Kundrot & Richards. Although the errors appear to be relatively small, they will be accentuated in Fourier maps of complex structures based on real data, causing error peaks, both positive and negative, that may greatly exceed the random errors. The current practice of using the scattering factor of the O atom, fO, for the water molecule neglects the scattering from the H atoms. A modified scattering factor based on fO- would approximate the scattering from water molecules better. Finally, the solvent continuum should be included in the model, and the low-order data included in calculating the Fourier maps from which the Q parameters are estimated.

Chemical Phenomena↗
PubMed2004

Solvatochromic and thermochromic shifts of electronic spectra of polar solute molecules in a mixture of polar and nonpolar solvent; the role of solvent-solvent interactions.

A theoretical model is proposed to describe the influence of the concentration of a polar solvent and the temperature of a solution on the electronic spectra of a polar solute in a binary solvent mixture. It is shown that the interaction between molecules of the polar solvent in the first solvation shell makes the significant contribution to the formation of absorption and fluorescence bands of the solute. An experimental study of solvatochromic and thermochromic shifts of steady-state fluorescence spectra of 3-amino-N-methylphthalimide in decalin--propanol mixture for different values of propanol mole fraction is carried out. Good qualitative agreement between the experimental data and calculation results is observed.

Journal Article↗
PubMed1984

Experimental observations of the hydrodynamic behavior of solvent systems in high-speed counter-current chromatography. III. Effects of physical properties of the solvent systems and operating temperature on the distribution of two-phase solvent systems.

Statistical studies were made to correlate the hydrodynamic behavior of two-phase solvent system in counter-current chromatography (CCC) to their physical properties including interfacial tension, viscosity, and the difference in density of the two phases. Settling time measured under unit gravity provided a reliable numerical index for the hydrodynamic behavior of the solvent systems in a centrifugal force field. Viscosity and settling time were strongly correlated (correlation coefficient, r = +0.88) while interfacial tension (r = -0.65) and phase density difference (r = -0.45) showed moderate and weak correlation, respectively. Studies of the effect of temperature on settling time as well as a preliminary apparatus operated at higher temperature show that raising the temperature will improve the performance of high-speed CCC.

Chromatography, High Pressure Liquid↗
PubMed1986

Disposition and metabolism of 14C-solvent yellow and solvent green aerosols after inhalation.

Solvent yellow (2-(2'-quinolinyl)-1,3-indandione) and solvent green (1,4-di-p-toluidinoanthraquinone) are components of colored smoke munitions and may become airborne and be inhaled by workers during the manufacture of the munitions. Little is known about the disposition of either dye after inhalation. To obtain this information, we exposed male F344/N rats to 14C-solvent yellow aerosols (160 nmol solvent yellow/liter air) or a mixture of 14C-solvent yellow and unlabeled solvent green (340 nmol solvent yellow and 370 nmol solvent green/liter air) for 60 min. After either exposure, solvent yellow was rapidly cleared from the respiratory tract, with a t1/2 of 2-3 hr. Solvent green was retained in the lungs with a minimum estimated t1/2 for clearance of 22 days. Solvent green was not detected in other tissues during the 70-hr postexposure period. After either exposure, high-pressure liquid chromatography analysis of tissues extracts indicated that 40 to 75% of the 14C in liver and kidney consisted of solvent yellow metabolites. Greater than 90% of the 14C in the lungs was unmetabolized solvent yellow. The major pathway for excretion of solvent yellow and solvent yellow metabolites was the feces (74% of the initial body burden); the t1/2 for excretion was 14 hr. Urinary 14C accounted for 14% of the initial body burden and the t1/2 for excretion was 10 hr. Over 90% of the 14C excreted in the urine was solvent yellow metabolites. Very little solvent yellow (2%) was metabolized to 14CO2. By 72 hr after exposure, only 10% of the initial 14C deposited remained in the body.

Aerosols↗
PubMed1999

Recovery of some common solvents from protective clothing breakthrough indicator pads by microwave-solvent extraction and gas chromatography.

The efficiency of solvent adsorption using Permea-Tec general solvent pads, used for the detection of chemical breakthrough of protective clothing, was determined for methanol, acetone, ethyl methyl ketone, trichloroethylene (TriCE), tetrachloroethylene (TetCE), toluene, m-xylene, and D-limonene. Known volumes of single or mixed solvents were added to pads in the range 0.2-5.0 microliters (0.16-8.13 micrograms). After microwave-solvent extraction (ME) into hexan-1-ol, the samples (0.5-3.0 microliters) of the filtered and extracted solutions were analyzed by gas chromatography. All solvents exhibited > 97% adsorption on the pads at spiking levels of 0.48-0.98 microgram for each solvent. The solvent recovery for the system was calculated for each solvent, with solvents with boiling points below 110 degrees C showing recoveries of > 90%, and with solvents with boiling points above 110 degrees C showing recoveries from 80 to 90%. The recovery precision was good (RSD < or = 4%) for all solvents over the range 1.0-2.5 microliters of applied solvents to pads for ME and 1.0 microliter of extracted solutions for GC analysis.

Air Pollutants, Occupational↗
PubMed2004

Inertial solvent dynamics and the analysis of spectral line shapes: Temperature-dependent absorption spectrum of beta-carotene in nonpolar solvent.

The influence of solvent dynamics on optical spectra is often described by a stochastic model which assumes exponential relaxation of the time-correlation function for solvent-induced frequency fluctuations. In contrast, theory and experiment suggest that the initial (subpicosecond) phase of solvent relaxation, resulting from inertial motion of the solvent, is a Gaussian function of time. In this work, we employ numerical and analytical calculations to compare the predicted absorption line shapes and the derived solvent reorganization energies obtained from exponential (Brownian oscillator) versus Gaussian (inertial) solvent dynamics. Both models predict motional narrowing as the ratio kappa = Lambda/Delta is increased, where Lambda and Delta are the frequency and variance, respectively, of the solvent-induced frequency fluctuations. However, the motional narrowing limit is achieved at lower values of kappa for the Brownian oscillator model compared to the inertial model. For a given line shape, the derived value of the solvent reorganization energy lambdasolv is only weakly dependent on the solvent relaxation model employed, though different solvent parameters Lambda and Delta are obtained. The two models are applied to the analysis of the temperature-dependent absorption spectrum of beta-carotene in isopentane and CS2. The derived values of lambdasolv using the Gaussian model are found to be in better agreement with the high temperature limit of Delta2/2kBT than are the values obtained using the Brownian oscillator model. In either approach, the solvent reorganization energy is found to increase slightly with temperature as a result of an increase in the variance Delta of the solvent-induced frequency fluctuations.

Absorption↗
PubMed2001

Polymorph screening: influence of solvents on the rate of solvent-mediated polymorphic transformation.

Solvent-mediated polymorphic transformation is an efficient technique to obtain the most stable polymorph. The rate of solvent-mediated polymorphic transformation of sulfamerazine at 24 degrees C in various solvents and solvent mixtures is controlled by the nucleation rate of the more stable Form II. The transformation rate is generally higher in the solvent giving a higher solubility and is low in the solvent giving a low solubility (8 mmol/L). In these solvents, because of a high interfacial energy, the metastable zone may be wider than the solubility difference between two polymorphs, such that the critical free energy barrier for nucleation cannot be overcome. In addition to the solubility, the strength of the solvent-solute interactions is also important in determining the transformation rate. For sulfamerazine, the transformation rate is lower in the solvent with a stronger hydrogen bond acceptor propensity. Because solubility is higher in the solvent with stronger hydrogen bond acceptor propensity, the balance of solubility and strength of hydrogen bonding interactions between the solute and solvent molecules determines the polymorphic transformation rate. Degree of agitation and temperature also change the polymorphic transformation rate by influencing the crystallization kinetics of the more stable polymorph.

Anti-Infective Agents↗
PubMed1998

Contributions of solvent-solvent hydrogen bonding and van der Waals interactions to the attraction between methane molecules in water.

The contribution of solvent-solvent hydrogen bonding and van der Waals interactions to the attraction between methane molecules in water was investigated by comparing the potential of mean force (PMF) between two methane molecules in TIP4P water to those in a series of related liquids in which the solvent-solvent interactions were progressively turned off while keeping the solvent-solute interactions unchanged. The magnitude of the attraction between methanes was not significantly changed when the hydrogen bonding interaction between solvent molecules was eliminated and the solvent was maintained in the liquid state by increasing either the pressure or the magnitude of the solvent-solvent van der Waals interaction. However, when solvent-solvent excluded volume interactions were eliminated, the methane molecules interacted no more strongly than in the gas phase. The results are consistent with the idea that the primary contribution of hydrogen bonding to the hydrophobic interaction is to keep water molecules in a liquid state; at constant density, packing interactions rather than hydrogen bonding appear to be critical as suggested by scaled particle theories of solvation. The overall shape of the PMF was, however, changed in the absence of hydrogen bonding, pointing to an influence of hydrogen bonding on the detailed form of the interactions between nonpolar solutes in water. The effects of correlations between the configurations sampled during the Monte Carlo procedure used in the free energy calculations on the estimation of errors was also characterized.

Hydrogen Bonding↗
PubMed2000

Entry into and release of solvents by Escherichia coli in an organic-aqueous two-liquid-phase system and substrate specificity of the AcrAB-TolC solvent-extruding pump.

Growth of Escherichia coli is inhibited upon exposure to a large volume of a harmful solvent, and there is an inverse correlation between the degree of inhibition and the log P(OW) of the solvent, where P(OW) is the partition coefficient measured for the partition equilibrium established between the n-octanol and water phases. The AcrAB-TolC efflux pump system is involved in maintaining intrinsic solvent resistance. We inspected the solvent resistance of delta acrAB and/or delta tolC mutants in the presence of a large volume of solvent. Both mutants were hypersensitive to weakly harmful solvents, such as nonane (log P(OW) = 5.5). The delta tolC mutant was more sensitive to nonane than the delta acrAB mutant. The solvent entered the E. coli cells rapidly. Entry of solvents with a log P(OW) higher than 4.4 was retarded in the parent cells, and the intracellular levels of these solvents were maintained at low levels. The delta tolC mutant accumulated n-nonane or decane (log P(OW) = 6. 0) more abundantly than the parent or the delta acrAB mutant. The AcrAB-TolC complex likely extrudes solvents with a log P(OW) in the range of 3.4 to 6.0 through a first-order reaction. The most favorable substrates for the efflux system were considered to be octane, heptane, and n-hexane.

Alkanes↗
PubMed2004

Cytotoxicity evaluation of gutta-percha solvents: Chloroform and GP-Solvent (limonene).

OBJECTIVE: The purpose of this study was to compare the cytotoxicity of 2 gutta-percha solvents, chloroform and GP-Solvent, on cell line L929. STUDY DESIGN: 2 gutta-percha solvents were diluted into the concentrations of 1:100, 1:400, and 1:800. The experiment was done in a 96-well tissue-culture plate. Cell viability of L929 was determined after each gutta-percha solvent was left in contact with MTT solution for 3 hours. RESULTS: Both solvents proved toxic at the same levels of concentrations of 1:100 and 1:400 (P>.05). At the dilution of 1:800 the GP-Solvent seems to be more toxic than the chloroform (P < .05). CONCLUSIONS: Within the limitation of this experiment, GP-Solvent was not less cytotoxic than chloroform to the target cells. Because in clinical procedures we use a higher concentration of solvent to dissolve gutta-percha for retreatment than that used in this study, the overflowing of liquefied gutta-percha, or solvent out of apical foramen, should be a cause for concern.

Animals↗
PubMed2004

Preferential solvation of Brooker's merocyanine in binary solvent mixtures composed of formamides and hydroxylic solvents.

The ET polarity values of 4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one (Brooker's merocyanine) were collected in mixed-solvent systems comprising a formamide [N,N-dimethylformamide (DMF), N-methylformamide (NMF) or formamide (FA)] and a hydroxylic (water, methanol, ethanol, propan-2-ol or butan-1-ol) solvent. Binary mixtures involving DMF and the other formamides (NMF and FA) as well as NMF and FA were also studied. These data were employed in the investigation of the preferential solvation (PS) of the probe. Each solvent system was analyzed in terms of both solute-solvent and solvent-solvent interactions. These latter interactions were responsible for the synergism observed in many binary mixtures. This synergistic behaviour was observed for DMF-propan-2-ol, DMF-butan-1-ol, FA-methanol, FA-ethanol and for the mixtures of the alcohols with NMF. All data were successfully fitted to a model based on solvent-exchange equilibria, which allowed the separation of the different contributions of the solvent species in the solvation shell of the dye. The results suggest that both hydrogen bonding and solvophobic interactions contribute to the formation of the solvent complexes responsible for the observed synergistic effects in the PS of the dye.

1-Butanol↗
PubMed1999

Effect of organic solvents on the yield of solvent-tolerant Pseudomonas putida S12.

Solvent-tolerant microorganisms are useful in biotransformations with whole cells in two-phase solvent-water systems. The results presented here describe the effects that organic solvents have on the growth of these organisms. The maximal growth rate of Pseudomonas putida S12, 0.8 h-1, was not affected by toluene in batch cultures, but in chemostat cultures the solvent decreased the maximal growth rate by nearly 50%. Toluene, ethylbenzene, propylbenzene, xylene, hexane, and cyclohexane reduced the biomass yield, and this effect depended on the concentration of the solvent in the bacterial membrane and not on its chemical structure. The dose response to solvents in terms of yield was linear up to an approximately 200 mM concentration of solvent in the bacterial membrane, both in the wild type and in a mutant lacking an active efflux system for toluene. Above this critical concentration the yield of the wild type remained constant at 0.2 g of protein/g of glucose with increasing concentrations of toluene. The reduction of the yield in the presence of solvents is due to a maintenance higher by a factor of three or four as well as to a decrease of the maximum growth yield by 33%. Therefore, energy-consuming adaptation processes as well as the uncoupling effect of the solvents reduce the yield of the tolerant cells.

Alkanes↗
PubMedDate not supplied

Studies on the properties of ethylcellulose microcapsules prepared by emulsion non-solvent addition method in the presence of non-solvent in polymer solution.

Ethylcellulose microcapsules containing theophylline were prepared by the O/W emulsion non-solvent addition method. Toluene-cyclohexane was chosen as a solvent-non-solvent pair. The effect of the non-solvent added to the polymer solution on the properties of microcapsules was investigated. The results indicated that the size distribution and drug content of microcapsules were slightly affected by the amount of non-solvent in polymer solution. However, the internal conformation of microcapsules was directly related to the amount of non-solvent added to the polymer solution. The greater the non-solvent to solvent ratio in polymer solution the larger the percentage of microcapsules having a hollow conformation. Dissolution studies showed that the release rate of theophylline from microcapsules increased with increasing amount of non-solvent added to the polymer solution, but the release pattern of microcapsules was not obviously changed.

Capsules↗