Objectives The occupational hazard of chemical absorption via dermal route was frequently assessed by evaluating the skin permeability (Kp) of chemical. In addition to in vitro testing using human skin, the quantitative structure-activity relationship (QSAR) has been employed as an alternative source to providing Kp. In the early Kp QSARs the octanol-water partition coefficient (log KOW) and molecular weight (MW) were commonly applied as dominant properties to describe transdermal transport of chemical. This study examined the efficacy of log KOW-/MW-based QSARs in Kp prediction.. ...

1. W.Y. Ko, L.J. Chen, S.T. Lin, and Y.P. Chen, Measurements for the Dissociation Conditions of Methane Hydrate in the Presence of 1,3,5-Trioxane and Oxolan-2-ylmethanol, J. Chem. Eng. Data, 56 (8): 3406-3410, 2011.. 2. Y.-C. Huang, J.-H. Hsu, Y.-C. Liao, W.-C. Yen, S.-S. Li, S.-T. Lin, C.-W. Chen, and W.-F. Su, Employing an amphiphilic interfacial modifier to enhance the performance of a poly(3-hexyl thiophene)/TiO2 hybrid solar cell, J. Mater. Chem., 21 4450- 4456, 2011.. 3. S.-N. Huang, T.A. Pascal, W.A. Goddard, P.K. Maiti, and S.-T. Lin, Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model, J. Chem. Theory Comput., 7 (6): 1893-1901, 2011.. 4. M.T. Hsieh and S.T. Lin, A Predictive Model for the Excess Gibbs Free Energy of Fully Dissociated Electrolyte Solutions, AIChE J., 57 (4): 1061-1074, 2011.. 5. C.M. Hsieh, S. Wang, S.T. Lin, and S.I. Sandler, A Predictive Model for the Solubility and Octanol-Water Partition Coefficient of Pharmaceuticals, J. ...

Chiral 2-octanol is one of the key intermediates for preparation of liquid crystal materials, as well as many optically active pharmaceuticals. Lipase catalyzed kinetic resolution has proved to be an efficient technique for synthesis of enantiomerically enriched compounds. In the present study, optimization and kinetic modeling of kinetic resolution of (±)-2-octanol was done by using vinyl acetate as an acyl donor in n-heptane as a solvent. Response surface methodology (RSM) and four-factor-five-level Centre Composite Rotatable Design (CCRD) were employed to evaluate the effect of various parameters such as speed of agitation, enzyme loading, temperature and acyl donor/alcohol molar ratio on conversion, enantiomeric excess (ee), enantioselectivity and initial rate of reaction. Acylation of 2-octanol with vinyl acetate catalyzed by Novozyme 435 follows the ternary complex mechanism (ordered bi-bi mechanism) with inhibition by 2-octanol.

Chiral 2-octanol is one of the key intermediates for preparation of liquid crystal materials, as well as many optically active pharmaceuticals. Lipase catalyzed kinetic resolution has proved to be an efficient technique for synthesis of enantiomerically enriched compounds. In the present study, optimization and kinetic modeling of kinetic resolution of (±)-2-octanol was done by using vinyl acetate as an acyl donor in n-heptane as a solvent. Response surface methodology (RSM) and four-factor-five-level Centre Composite Rotatable Design (CCRD) were employed to evaluate the effect of various parameters such as speed of agitation, enzyme loading, temperature and acyl donor/alcohol molar ratio on conversion, enantiomeric excess (ee), enantioselectivity and initial rate of reaction. Acylation of 2-octanol with vinyl acetate catalyzed by Novozyme 435 follows the ternary complex mechanism (ordered bi-bi mechanism) with inhibition by 2-octanol.

TY - CHAP. T1 - The effect of hydrostatic pressure & octanol on the conductance change produced by a quantum of acetylcholine at the frog neuromuscular junction. AU - Ashford, Michael L J. AU - MacDonald, A. G.. AU - Wann, K. T.. PY - 1982. Y1 - 1982. M3 - Chapter (peer-reviewed). BT - Eighth Annual Congress of European Undersea Biomedical Society. PB - North Sea Medical Center. ER - ...

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An experiment was undertaken by Tanniet al. (1992) to determine the octanol-water partition coefficient of 2-(2-methylpropoxy)ethanol and thirteen other ethylene glycol ethers as part of a study evaluating structure-toxicity relationships. The estimation (solubility ratio) methodology followed was according to that outlined by Tanni and Hashimoto (1982) and involved analyses by gas-liquid chromatography with flame ionisation detection and a glass column. Under the conditions of the experiment, 2-(2-methylpropoxy)ethanol was reported to be evidently separated from the organic (n-octanol) phase that had been dissolved in water. Following analyses, a log Kow of 0.75 was determined for 2-(2-methylpropoxy)ethanol. ...

Transport of metals between aqueous phase and soil/sediment/suspended matter should be described on the basis of measured soil/water, sediment/water and suspended matter/water equilibrium partition coefficients (Kp), instead of using common mathematical relationships based on, for example, octanol-water partition coefficients, as is usually done for organic chemicals (TGD, 1996). Kpsoil Four reliable studies were identified in the EU RAR for diantimony trioxide which report soil Kp. Vangheluwe et al. (2001) report the results of a transformation experiment in soil using Sb2O3and SbCl3. The transformation experiment was performed for a duration of 24 weeks, with soils incubated at 20ºC, with a final humidity of 22g/100g dry substance (both soils). The incubation was initiated with 2 drying/rewetting cycles. Calculation of the Kpsoil, using a control soil in Vangheluwe et al. (2001), results in a partition coefficient in sandy soils of 81 l/kg (log Kpsoil= 1.91) and 150 l/kg (log Kpsoil= 2.18) in ...

This study evaluates the potential application of micellar liquid chromatography (MLC) to predict skin permeation with a series of model compounds. MLC has previously been found to be useful in the prediction of partition coefficient values (logP) for pharmaceutical compounds, yet has not been incorporated in skin permeability models prior to this work. This article provides statistically supported data that this technique enhances the ability to predict the permeability of similar drugs through the skin (Kp). The replacement of a traditional physicochemical parameter, namely the octanol-water partition coefficient (logPow) with a chromatographically determined value (logPmw), results in a quantitative partition-permeability relationship that is robust to variation. MLC offers many benefits compared with the traditional techniques employed to obtain logP values.. ...

Waiver. In accordance with column 2 of REACH Annexes XIII, the adsorption / desorption study (required in section 9.3.1 and 9.3.3) do not need to be conducted if, based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol-water partition coefficient). The partition coefficient of HQEE was determined in a reliable study (Young 2012) where the measured log Kow is 0.41. Therefore, HQEE is considered to have low potential for absorption and no further testing is required. ...

No data on toxicokinetics, metabolism and distribution are available for 2-aminoethyldiethylamine. Based on the available toxicological studies and the physico-chemical properties, particularly water solubility and octanol-water partition coefficient, absorption via oral, inhalative and dermal route a respective assessment is possible. The test substance is expected to be well absorbed by the respiratory and gastro-intestinal tracts and through the skin.The target test substance is assumed to be widely distributed and comprehensively metabolized. If not excreted unchanged, excretion of the metabolites may occur predominantly via the urine. The test substance is not expected to accumulate and there is no evidence for a (sex-)specific toxic effect ...

For each SSRI, laboratory environmental fate measurements will include the following: aqueous solubility; octanol-water partition coefficient (Kow); acid dissociation constant (pKa); soil adsorption coefficient (Koc); hydrolysis and aqueous direct photolysis rates at pH 5,7and 9; indirect photolysis rates including the hydroxyl radical rate constant; irradiated and dark aerobic-aquatic metabolism; and ready biodegradability. Major degradation products will be identified wherever possible. The occurrence of each SSRI and major metabolites/degradation products will be measured over one year in raw and treated wastewater, and receiving water at sub-ppb levels. Potential loads to waste treatment facilities will be assessed through surveys of numbers of prescriptions filled by local pharmacies. Acute toxicity and chronic exposure tests for survival and reproduction will be conducted with Ceriodaphnia following EPA protocols on each SSRI as well as on raw sewage water and treated effluent. Toxicity ...

A mathematical model has been developed that is based on the molecular mechanism of diffusion and that explicitly incorporates the non-uniform structure of the stratum corneum. The model is used to predict permeability coefficients of chemicals based on their molecular weight (MW) and octanol-water partition coefficient (P).

A poster (P165) presented at ASMS 2017, Indianapolis, discusses three sample preparation methodologies for 52 drug analytes, and presents evaluations of recovery, matrix effects and process efficiency. While dilute and shoot methods are easy and affordable, they can result in shortened LC column lifetimes and increased MS instrumentation downtime. Matrix effects can also effect sensitivity and overall method performance. Supported Liquid extraction (SLE) and Solid Phase Extraction (SPE) provide cleaner samples for LC-MS/MS and more robust clinical assays.. Successful sample preparation method development requires understanding the retention mechanism of the analytes in the assay. The octanol-water partition coefficient (logP) and acid dissociation constant (pKa) of the compounds of interest are important properties that can guide sample preparation strategy and optimization of method conditions.. Conclusions. ...

Crystals of an ion-channel-forming peptaibol peptide in a partial membrane environment have been obtained by cocrystallizing antiamoebin with n-octanol. The antiamoebin molecule has a bent helical conformation very similar to that established for Leu-zervamicin, despite a significantly different sequence for residues 1-8. The bent helices assemble to form a polar channel in the shape of an hour glass that is quite comparable to that of Leu-zervamicin. The molecules of cocrystallized octanol are found in two different areas with respect to the assembly of peptide molecules. One octanol molecule mimics a membrane segment along the hydrophobic exterior of the channel assembly. The other octanol molecules fill the channel in such a way that their OH termini satisfy the C==O moieties directed into the interior of the channel. Structure parameters for C82 H27 N17 O20(.3) C8H18O are space group P2(1) 2(1) 2(1), a = 9.143(2) A, b = 28.590(8) A, c = 44.289(8) A, Z = 4, agreement factor R1 = 11.95% for 4,113

BioAssay record AID 24206 submitted by ChEMBL: Partition coefficient between octanol and pH 7.2 phosphate buffer; NT means Not tested.

The researchers say if this were to be scaled up for industrial systems the engineered bacteria would produce the non-toxic derivative of 1-octanol, which would then be recovered and chemically transformed back into 1-octanol, ready for use.. The team found that their system produced 1-octanol without affecting the growth of the bacteria. They also found the system produced more 1-octanol than a system without the derivatization step, which they think is related to the fact that the derivative is not only less toxic but also more soluble in the surrounding water or solvent.. Dr. Jones said: A more soluble chemical may move away from the cells quicker, where its less likely to interfere with any of the bacterias processes.. Now the team has shown the concept of creating derivatives using programmed microorganisms, they want to set up a complete system, from production of the derivative to recovery of the desired chemical.. This will help them refine the process, and potentially scale it up ...

Lonsdale, T. H.; Lauterbach, L.; Malca, S. H.; Nestl, B. M.; Hauer, B.; Lenz, O. H2-driven biotransformation of n-octane to 1-octanol by a recombinant Pseudomonas putida strain co-synthesizing an O2-tolerant hydrogenase and a P450 monooxygenase. Chem. Commun. 2015, 51 (90), 16173-16175.. Farmer, T. J.; Clark, J. H.; Gothe, M. L.; Macquarrie, D. J.; Sherwood, J. p-Cymenesulphonyl Chloride: A Bio-Based Activating Group and Protecting Group for Greener Organic Synthesis. J. Braz. Chem. Soc. 2015, 26 (9), 1914-1919.. ...

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Ternary liquid-liquid phase equilibria (LLE) of water and acetone with 1-octanol, 2-octanol, 1-pentanol and isopentanol (3-methyl-1-butanol) at 298, 303 and 308 K are presented. With the exception of water + acetone + 1-octanol at 303 K, these systems have not been previously investigated at these temperatures. The data are successfully correlated using the NRTL model. The UNIFAC predictive model was also tested with the various group parameter databases ...

Let us now consider the transfer of amino acids from water to a bilayer membrane. According to the calculations of MacCallum et al. (2007), transfer from bulk water to the membrane interior correlates well with the water/cyclohexane scale. In contrast, the transfer of free energy from bulk water to the membrane interface correlates very well with the water/octanol scale. This is the result one would expect a priori. Indeed, it was noted previously that the partitioning of short peptide, designed to occupy the membrane-solution interface, correlates well with the water/octanol scale (Wimley and White, 1996; Wimley et al., 1996). In summary, the water/octanol thermodynamic scale does not reflect the partitioning of amino acids in the interior of membranes but to the membrane-solution interface. Finally, let us consider an even more complex situation, the insertion of transmembrane helices using the translocon expression system. The fascinating measurements of Hessa et al. (2005a) are suggestive of ...

This should be self-explanatory, but just in case its not: your t-score goes in the T Score box, you stick your degrees of freedom in the DF box (N - 1 for single sample and dependent pairs, (N 1 - 1) + (N 2 - 1) for independent samples), select your significance level and whether youre testing a one or two-tailed hypothesis (if youre not sure, go with the ...

The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database ...

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The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database ...

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Eseja: Investigation into the Use of Short-Column Reversed-Phase LC in the Determination of log P Values 2.. Aim To illustrate how gas chromatography (GC) may b

The aromatization of 2-octanol derived from castor oil as a byproduct in the formation of sebacic acid was investigated on various zeolite catalysts. Zn ion-exchanged MFI (ZSM-5) zeolites with small silica/alumina ratios and zinc contents of 0.5 to 2.0 wt. % were determined to exhibit good and stable activity for the reaction at 623 to 823 K. The yield of aromatics was 62% at 773 K and the space velocity 350 to 1400 h−1. The temperature and contact time dependences of the product distributions indicated the reaction pathways of 2-octanol→dehydration to 2-octene→decomposition to C5 and C3 compounds→further decomposition to small alkanes and alkenes→aromatization with dehydrogenation. Alcohols with carbon numbers of 5 to 8 exhibited similar distributions of products compared to 2-octanol, while corresponding carbonyl compounds demonstrated different reactivity.

Autori: L. Copolovici and U. Niinemets. Editorial: Chemosphere, 61, p.1390-1400, 2005.. Rezumat:. Cuvinte cheie: Monoterpenes; Henrys law constant; Octanol/water partition coefficient; Partition coefficients; Temperature dependence. ...

Pseudomonas putida Idaho utilizes toluene, m-xylene, p-xylene, 1,2,4-trimethylbenzene, and 3-ethyltoluene as growth substrates when these hydrocarbons are provided in a two-phase system at 5 to 50% (vol/vol). Growth also occurs on Luria-Bertani medium in the presence of a wide range of organic solvents. The ability of the organism to grow in the presence of organic solvents is correlated with the logarithm of the octanol-water partition coefficient, with dimethyl-phthalate (log P(OCT) = 2.3) being the most polar solvent tolerated. During growth with p-xylene (20% [vol/vol]), there was an initial lag period accompanied by cell death, which was followed by a period of exponential growth. The stationary phase of growth was characterized by a dramatic decrease in cell viability, although cell dry weight and turbidity measurements slowly increased. Electron micrographs revealed that during growth in the presence of p-xylene, the outer cell membrane becomes convoluted and membrane fragments are shed ...

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Fished Lake Lavon this past weekend. Saturday at Brockdale; Sunday at Highland. This is the follow-up video showing the action Sunday. Windy and lots of waves to deal with, luckily the twelve foot jon boat and 2.5 Suzuki Outboard made for an easy run to the Water Treatment Plant for some fun with White Bass…. [read more]. ...

The experimental Rm values for a series of aminoalkanethiosulfuric acids, mercaptoalkanamines and aminoalkyl disulfides were determined by reverse phase thin layer chromatography. The Rm values were determined for various concentrations of methanol: water and the correlation obtained was extrapolated to 100% water. These values permitted the calculation of the log P values for each substance. The log P values obtained by this method were compared with those obtained using the shake-flask method and by theoretical calculations utilizing fragment constants.

Part A Simulation Oxford Statistics - Monte Carlo simulations were performed for I-, Br-and Cl-, in water using ab initio pair potential. solvent influences the outcome of a chemical reaction

i) LIPOPHILICITY (e.g., LogD and cLogP). Historically, lipophilicity was the first of the structural properties to be recognized as important for CNS penetration. As early as 1897, Overton observed correlations between oil-water partition coefficients and narcotic potencies of a series of compounds in tadpoles [4]. By the 1960s, Hansch introduced the octanol/water system, which became the standard for measuring partition coefficients, and he demonstrated that blood-brain barrier permeation is optimal when the LogP values are in the range of 1.5-2.7, with the mean value of 2.1. In line with Hanschs findings, the mean value for cLogP for 74 marketed CNS drugs has been reported by Leeson to be 2.5. A number of different guidelines for predicting BBB permeation based on structural properties have been proposed, which suggests preferred ranges for LogP of between 1 and 5 (Table 1). In addition to permeability, lipophilicity plays an important role in other pharmacokinetic properties that may affect ...

Partition coefficients - logP, and its pH-dependent pair, logD - are crucial in estimating the distribution of drugs in the human body. Drugs with higher partition coefficients modelled in an octanol/water system are more likely to be distributed in the hydrophobic tissues like blood. However, molecules with low partition coefficients can mostly be found in lipophilic areas of the human body, like lipid bilayers of cells. The quality of the logP/logD prediction can be enhanced by incorporating measured logP/logD data through training ...

Molecular weight:203.3; Physical form:Colourless or yellow liquid, with an aromatic odour. Density:0.956 (20 °C); Composition:Tech. material is 95% pure. Flash point:124 °C; Vapour pressure:9 Pa (30 °C); 4.7 Pa (25 °C); Henry constant: 20 Pa m3 mol-1 (20 °C, calc.); Partition coefficient(n-octanol and water):logP = 3.83; Solubility:In water 60 mg/l (20 °C). Miscible with most organic solvents, e.g. acetone, benzene, toluene, xylene, methanol, isopropanol, kerosene.; Stability:Stable up to 200 °C. In water, DT50 (40 °C) 11 d (pH 4 and pH 10), 12 d (pH 7 ...

explain the change in surface tension of mixture of water+alcohol(n-octanol,n-heptanol,n-butanol)? discuss their degree of their solubility in water and this affect to surface tension ...

The influence of the initial adsorption coverage at the surface of an air bubble (radius 0.74 mm) formed at a capillary orifice on profiles of its rising velocities and shape variations was investigated in n-octanol, n-octyltrimethylammonium bromide (CTAB) and Tween80 solutions of different concentrations. The bubb

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Modern biofuels offer the potential to decrease engine out emissions while at the same time contributing to a reduction of greenhouse gases produced from individual mobility. In order to deeply investigate and improve the complete path from biofuel production to combustion, in 2007 the cluster of excellence Tailor-Made Fuels from Biomass was installed at RWTH Aachen University. Since then, a whole variety of possible fuel candidates have been identified and investigated. In particular oxygenated fuels (e.g. alcohols, furans) have proven to be beneficial regarding the particulate matter (PM)/ NOx trade-off [1, 2, 3] in diesel-type combustion. Alcohols that provide a longer ignition delay than diesel might behave even better with regard to this trade-off due to higher homogenization of the mixture. Recent studies carried out within the Cluster of Excellence have discovered new pathways to derive 1-octanol from biomass [4], which features a derived cetane number (DCN) of 39 ...

Définitions de 1 2 nitrophenoxy octane, synonymes, antonymes, dérivés de 1 2 nitrophenoxy octane, dictionnaire analogique de 1 2 nitrophenoxy octane (anglais)

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