Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes

Science.gov (United States)

Chiou, C.T.; Schmedding, D.W.; Manes, M.

2005-01-01

A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V??), is adapted to predict the octanol-water partition coefficient (K ow) from the liquid or supercooled-liquid solute water solubility (Sw), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g., halogenated aliphatic hydrocarbons, alkylbenzenes, halogenated benzenes, ethers, esters, PAHs, PCBs, organochlorines, organophosphates, carbamates, and amidesureas-triazines), which comprise a total of 215 test compounds spanning about 10 orders of magnitude in Sw and 8.5 orders of magnitude in Kow. Except for phenols and alcohols, which require special considerations of the Kow data, the correlation predicts the Kow within 0.1 log units for most compounds, much independent of the compound type or the magnitude in K ow. With reliable Sw and V data for compounds of interest, the correlation provides an effective means for either predicting the unavailable log Kow values or verifying the reliability of the reported log Kow data. ?? 2005 American Chemical Society.

[Determination of equilibrium solubility and n-octanol/water partition coefficient of pulchinenosiden D by HPLC].

Science.gov (United States)

Rao, Xiao-Yong; Yin, Shan; Zhang, Guo-Song; Luo, Xiao-Jian; Jian, Hui; Feng, Yu-Lin; Yang, Shi-Lin

2014-05-01

To determine the equilibrium solubility of pulchinenosiden D in different solvents and its n-octanol/water partition coefficients. Combining shaking flask method and high performance liquid chromatography (HPLC) to detect the n-octanol/water partition coefficients of pulchinenosiden D, the equilibrium solubility of pulchinenosiden D in six organic solvents and different pH buffer solution were determined by HPLC analysis. n-Octanol/water partition coefficients of pulchinenosiden D in different pH were greater than zero, the equilibrium solubility of pulchinenosiden D was increased with increase the pH of the buffer solution. The maximum equilibrium solubility of pulchinenosiden D was 255.89 g x L(-1) in methanol, and minimum equilibrium solubility of pulchinenosiden D was 0.20 g x L(-1) in acetonitrile. Under gastrointestinal physiological conditions, pulchinenosiden D exists in molecular state and it has good absorption but poor water-solubility, so increasing the dissolution rate of pulchinenosiden D may enhance its bioavailability.

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

Science.gov (United States)

Bhatnagar, Navendu; Kamath, Ganesh; Chelst, Issac; Potoff, Jeffrey J

2012-07-07

The 1-octanol-water partition coefficient log K(ow) of a solute is a key parameter used in the prediction of a wide variety of complex phenomena such as drug availability and bioaccumulation potential of trace contaminants. In this work, adaptive biasing force molecular dynamics simulations are used to determine absolute free energies of hydration, solvation, and 1-octanol-water partition coefficients for n-alkanes from methane to octane. Two approaches are evaluated; the direct transfer of the solute from 1-octanol to water phase, and separate transfers of the solute from the water or 1-octanol phase to vacuum, with both methods yielding statistically indistinguishable results. Calculations performed with the TIP4P and SPC∕E water models and the TraPPE united-atom force field for n-alkanes show that the choice of water model has a negligible effect on predicted free energies of transfer and partition coefficients for n-alkanes. A comparison of calculations using wet and dry octanol phases shows that the predictions for log K(ow) using wet octanol are 0.2-0.4 log units lower than for dry octanol, although this is within the statistical uncertainty of the calculation.

Accurate potentiometric determination of lipid membrane-water partition coefficients and apparent dissociation constants of ionizable drugs: electrostatic corrections.

Science.gov (United States)

Elsayed, Mustafa M A; Vierl, Ulrich; Cevc, Gregor

2009-06-01

Potentiometric lipid membrane-water partition coefficient studies neglect electrostatic interactions to date; this leads to incorrect results. We herein show how to account properly for such interactions in potentiometric data analysis. We conducted potentiometric titration experiments to determine lipid membrane-water partition coefficients of four illustrative drugs, bupivacaine, diclofenac, ketoprofen and terbinafine. We then analyzed the results conventionally and with an improved analytical approach that considers Coulombic electrostatic interactions. The new analytical approach delivers robust partition coefficient values. In contrast, the conventional data analysis yields apparent partition coefficients of the ionized drug forms that depend on experimental conditions (mainly the lipid-drug ratio and the bulk ionic strength). This is due to changing electrostatic effects originating either from bound drug and/or lipid charges. A membrane comprising 10 mol-% mono-charged molecules in a 150 mM (monovalent) electrolyte solution yields results that differ by a factor of 4 from uncharged membranes results. Allowance for the Coulombic electrostatic interactions is a prerequisite for accurate and reliable determination of lipid membrane-water partition coefficients of ionizable drugs from potentiometric titration data. The same conclusion applies to all analytical methods involving drug binding to a surface.

Trophic Magnification of PCBs and Its Relationship to the Octanol−Water Partition Coefficient

Science.gov (United States)

We investigated polychlorinated biphenyl (PCB) bioaccumulation relative to octanol-water partition coefficient (KOW) and organism trophic position (TP) at the Lake Hartwell Superfund (South Carolina, USA). We measured PCBs (127 congeners) and stable isotopes (δ15...

Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.

Science.gov (United States)

Huang, WenJuan; Blinov, Nikolay; Kovalenko, Andriy

2015-04-30

The octanol-water partition coefficient is an important physical-chemical characteristic widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. It was shown recently that with the compound-solvent correlation functions obtained from the 3D-RISM-KH molecular theory of solvation, the free energy functional supplemented with the correction linearly related to the partial molar volume obtained from the Kirkwood-Buff/3D-RISM theory, also called the "universal correction" (UC), provides accurate prediction of the hydration free energy of small compounds, compared to explicit solvent molecular dynamics [ Palmer , D. S. ; J. Phys.: Condens. Matter 2010 , 22 , 492101 ]. Here we report that with the UC reparametrized accordingly this theory also provides an excellent agreement with the experimental data for the solvation free energy in nonpolar solvent (1-octanol) and so accurately predicts the octanol-water partition coefficient. The performance of the Kovalenko-Hirata (KH) and Gaussian fluctuation (GF) functionals of the solvation free energy, with and without UC, is tested on a large library of small compounds with diverse functional groups. The best agreement with the experimental data for octanol-water partition coefficients is obtained with the KH-UC solvation free energy functional.

Octanol-water partition coefficients for predicting the effects of tannins in ruminant nutrition.

Science.gov (United States)

Mueller-Harvey, Irene; Mlambo, Victor; Sikosana, Joe L N; Smith, Tim; Owen, Emyr; Brown, Ron H

2007-07-11

Tannins can cause beneficial or harmful nutritional effects, but their great diversity has until now prevented a rational distinction between tannin structures and their nutritional responses. An attempt has been made to study this problem by examining the octanol-water solubilities of tannins. A relatively simple HPLC method has been developed for screening mixtures of plant tannins for their octanol-water partition coefficients (Kow coefficients). Tannins were isolated from the fruits and leaves of different Acacia, Calliandra, Dichrostachys, and Piliostigma species, which are known to produce beneficial or harmful effects. The Kow coefficients of these tannins ranged from 0.061 to 13.9, average coefficients of variation were 9.2% and recoveries were 107%. Acacia nilotica fruits and leaves had the highest Kow coefficients, that is, 2.0 and 13.9, respectively. These A. nilotica products also have high concentrations of tannins. The combined effects of high octanol solubilities and high tannin concentrations may explain their negative effects on animal nutrition and health. It is known that compounds with high octanol solubilities are more easily absorbed into tissues, and it is, therefore, proposed that such compounds are more likely to cause toxicity problems especially if consumed in large quantities. According to the literature, tannins in human foods tend to have low Kow coefficients, and this was confirmed for the tannins in Piliostigma thonningii fruits. Therefore, unconventional feeds or browse products should be screened not only for their tannin concentrations but also for low octanol-water partition coefficients in order to identify nutritionally safe feeds and to avoid potentially toxic feeds.

Partition Coefficients of Amino Acids, Peptides, and Enzymes in Dextran + Poly(Ethylene Glycol) + Water Aqueous Two-Phase Systems

Energy Technology Data Exchange (ETDEWEB)

Kakisaka, Keijiro.; Shindo, Takashi.; Iwai, Yoshio.; Arai, Yasuhiko. [Kyushu University, Fukuoka (Japan). Department of Chemical Systems and Engineering

1998-12-01

Partition coefficients are measured for five amino acids(aspartic acid, asparagine, methionine, cysteine and histidine) and tow peptides(glycyl-glycine and hexa-glycine) in dextran + poly(ethylene glycol) + water aqueous two-phase system. The partition coefficients of the amino acids and peptides are aorrelated using the osmotic virial equation. The interaction coefficients contained in the equation can be calculated by hydrophilic group parameters. The partition coefficients of {alpha}-amylase calculated by the osmotic virial equation with the hydrophilic group parameters are in fairly good agreement with the experimental data, though a relatively large discrepancy is shown for {beta}-amylase. (author)

Partition Coefficients of Amino Acids, Peptides, and Enzymes in Dextran + Poly(Ethylene Glycol) + Water Aqueous Two-Phase Systems

Energy Technology Data Exchange (ETDEWEB)

Kakisaka, Keijiro.; Shindo, Takashi.; Iwai, Yoshio.; Arai, Yasuhiko. (Kyushu University, Fukuoka (Japan). Department of Chemical Systems and Engineering)

1998-12-01

Partition coefficients are measured for five amino acids(aspartic acid, asparagine, methionine, cysteine and histidine) and tow peptides(glycyl-glycine and hexa-glycine) in dextran + poly(ethylene glycol) + water aqueous two-phase system. The partition coefficients of the amino acids and peptides are aorrelated using the osmotic virial equation. The interaction coefficients contained in the equation can be calculated by hydrophilic group parameters. The partition coefficients of [alpha]-amylase calculated by the osmotic virial equation with the hydrophilic group parameters are in fairly good agreement with the experimental data, though a relatively large discrepancy is shown for [beta]-amylase. (author)

Apparent partition coefficient in octanol-water and binding percentage to BSA of 153Sm(113,117Snm) complexes

International Nuclear Information System (INIS)

Yang Yuqing; Luo Shunzhong; Wang Guanquan; He Jiaheng; Bing Wenzeng; Pu Manfei; Wei Hongyuan; Wang Wenjin

2004-01-01

Apparent partition coefficient in octanol-water and binding percentage to BSA of 153 Sm-NTMP, 153 Sm-HEDTMP, 153 Sm-DCTMP, 153 Sm-EDTMP, 153 Sm-DTPMP, 113,117 Sn m -EDTMP, 113,117 Sn m -HEDTMP, 113,117 Sn m -DTPMP are measured. The results show that there is a linear relationship between the relative magnitude of the apparent partition coefficient in octanol-water and the relative magnitude of the binding percentage to BSA of these 153 Sm( 113,117 Sn m ) complexes. This linear relationship provides a new method for determination of the apparent partition coefficient in octanol-water of 153 Sm( 113,117 Sn m ) complexes of this kind. This linear relationship also implicates that hydrophobic force plays an important role in the binding of 153 Sm( 113,117 Sn m ) complexes to BSA

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

Science.gov (United States)

Toropov, A A; Toropova, A P; Raska, I

2008-04-01

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

Determination of the air/water partition coefficient of groundwater radon using liquid scintillation counter

International Nuclear Information System (INIS)

Lee, K.Y.; Yoon, Y.Y.; Ko, K.S.

2010-01-01

A method was studied for measuring air/water partition coefficient (K air/water ) of groundwater radon by a simple procedure using liquid scintillation counter (LSC). In contrast conventional techniques such as equilibrium partitioning in a closed system or air striping methods, the described method allow for a simple and uncomplicated determination of the coefficient. The (K air/water ) of radon in pure water has been well known quantitatively over a wide range of temperatures. In this work, groundwater samples having high radon concentration instead of distilled water have been used to determine the (K air/water ) of radon in the temperature range of 0-25. Aqueous phase in a closed system was used in this study instead of gaseous phase in conventional methods. Three kinds of groundwater taken from different geologic environments were used to investigate the effect of groundwater properties. With the aim to evaluate the reproducibility of the data an appropriate number of laboratory experiments have been carried out. The results show that tie (K air/water ) of radon in the groundwater is smaller than that in the pure water. However, the temperature effect on the coefficient is similar in the groundwater and the pure water. The method using aqueous phase in a closed system by LSC can be used to determine the (K air/water ) of radon in various groundwaters with a simple procedure. The results will be presented at the NAC-IV conference

The selective partitioning of the oligomers of polyethoxylated surfactant mixtures between interface and oil and water bulk phases.

Science.gov (United States)

Graciaa, Alain; Andérez, José; Bracho, Carlos; Lachaise, Jean; Salager, Jean-Louis; Tolosa, Laura; Ysambertt, Fredy

2006-11-16

Because their affinities for the oil and water phases vary considerably with the number of ethylene oxide units in their hydrophilic group, the ethoxylated nonionic species occurring in commercial products tend to behave in a non-collective way, with the low ethoxylation oligomers partitioning mostly in the oil phase. This results in a surfactant mixture at the interface which is more hydrophilic than the one which was introduced in the system in the first place. The pseudophase model is used to study the partitioning in Winsor III type systems, and to estimate the deviation of the interfacial mixture composition from the overall one. New results indicate that the selective partitioning into the oil phase increases when the oil phase becomes aromatic, when the total surfactant concentration decreases and when the water-to-oil ratio decreases.

A New Approach on Estimation of Solubility and n-Octanol/ Water Partition Coefficient for Organohalogen Compounds

Directory of Open Access Journals (Sweden)

Chenzhong Cao

2008-06-01

Full Text Available The aqueous solubility (logW and n-octanol/water partition coefficient (logPOW are important properties for pharmacology, toxicology and medicinal chemistry. Based on an understanding of the dissolution process, the frontier orbital interaction model was suggested in the present paper to describe the solvent-solute interactions of organohalogen compounds and a general three-parameter model was proposed to predict the aqueous solubility and n-octanol/water partition coefficient for the organohalogen compounds containing nonhydrogen-binding interactions. The model has satisfactory prediction accuracy. Furthermore, every item in the model has a very explicit meaning, which should be helpful to understand the structure-solubility relationship and may be provide a new view on estimation of solubility.

Evaluation of alternative approaches for measuring n-octanol/water partition coefficients for methodologically challenging chemicals (MCCs)

Science.gov (United States)

Measurements of n-octanol/water partition coefficients (KOW) for highly hydrophobic chemicals, i.e., greater than 108, are extremely difficult and are rarely made, in part because the vanishingly small concentrations in the water phase require extraordinary analytical sensitivity...

Partitioning of organochlorine pesticides from water to polyethylene passive samplers

International Nuclear Information System (INIS)

Hale, Sarah E.; Martin, Timothy J.; Goss, Kai-Uwe; Arp, Hans Peter H.; Werner, David

2010-01-01

The mass transfer rates and equilibrium partitioning behaviour of 14 diverse organochlorine pesticides (OCP) between water and polyethylene (PE) passive samplers, cut from custom made PE sheets and commercial polyethylene plastic bags, were quantified. Overall mass transfer coefficients, k O , estimated PE membrane diffusion coefficients, D PE , and PE-water partitioning coefficients, K PE-water, are reported. In addition, the partitioning of three polycyclic aromatic hydrocarbons (PAHs) from water to PE is quantified and compared with literature values. K PE-water values agreed mostly within a factor of two for both passive samplers and also with literature values for the reference PAHs. As PE is expected to exhibit similar sorption behaviour to long-chain alkanes, PE-water partitioning coefficients were compared to hexadecane-water partitioning coefficients estimated with the SPARC online calculator, COSMOtherm and a polyparameter linear free energy relationship based on the Abraham approach. The best correlation for all compounds tested was with COSMOtherm estimated hexadecane-water partitioning coefficients. - The partitioning of organochlorine pesticides between single phase polyethylene passive samplers and water is quantified.

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

Science.gov (United States)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

Evaluation of the ability of arsenic species to traverse cell membranes by simple diffusion using octanol-water and liposome-water partition coefficients.

Science.gov (United States)

Chávez-Capilla, Teresa; Maher, William; Kelly, Tamsin; Foster, Simon

2016-11-01

Arsenic metabolism in living organisms is dependent on the ability of different arsenic species to traverse biological membranes. Simple diffusion provides an alternative influx and efflux route to mediated transport mechanisms that can increase the amount of arsenic available for metabolism in cells. Using octanol-water and liposome-water partition coefficients, the ability of arsenous acid, arsenate, methylarsonate, dimethylarsinate, thio-methylarsonate, thio-dimethylarsinic acid, arsenotriglutathione and monomethylarsonic diglutathione to diffuse through the lipid bilayer of cell membranes was investigated. Molecular modelling of arsenic species was used to explain the results. All arsenic species with the exception of arsenate, methylarsonate and thio-methylarsonate were able to diffuse through the lipid bilayer of liposomes, with liposome-water partition coefficients between 0.04 and 0.13. Trivalent arsenic species and thio-pentavalent arsenic species showed higher partition coefficients, suggesting that they can easily traverse cell membranes by passive simple diffusion. Given the higher toxicity of these species compared to oxo-pentavalent arsenic species, this study provides evidence supporting the risk associated with human exposure to trivalent and thio-arsenic species. Copyright © 2016. Published by Elsevier B.V.

Xenon tissue/blood partition coefficient for pig urinary bladder

DEFF Research Database (Denmark)

Nielsen, K K; Bülow, J; Nielsen, S L

1990-01-01

In four landrace pigs the tissue/blood partition coefficient (lambda) for xenon (Xe) for the urinary bladder was calculated after chemical analysis for lipid, water and protein content and determination of the haematocrit. The coefficients varied from bladder to bladder owing to small differences...

Determination of radon partition coefficients between water and different kinds of NAPLs for use in analysis of residual soil NAPLs

Energy Technology Data Exchange (ETDEWEB)

Bonfim, Sarah Andresa; Ferreira, Ângela Fortini Macedo, E-mail: sarah_andresa@hotmail.com [Universidade Federal de Migas Gerais (UFMG), Belo Horizonte, MG (Brazil). Departamento de Engenharia Nuclear; Franklin, Mariza Ramalho; Ferreira, Paulo Roberto Rocha [Instituto de Radioproteção e Dosimetria (IRD/CNEN-RJ), Rio de Janeiro, RJ (Brazil); Rocha, Zildete, E-mail: zildeter7@gmail.com [Centro de Desenvolvimento da Tecnologia Nuclear (CDTN/CNEN-MG), Belo Horizonte, MG (Brazil)

2017-07-01

Different studies indicate the applicability of natural radon as a tracer in the determination of contaminated environments by Non-Aqueous Phase Liquids (NAPLs). Such use being due to the non-homogeneous distribution of this element between water, air and NAPL. Thus, it is known that the concentration of radon in a given soil / aquifer and in a given area may indicate that such site is contaminated by NAPL. However, the simple measurement of radon concentration activity allows only a qualitative evaluation of the area contaminated in study. For a quantitative estimate of the NAPL saturation in the pore space, it is necessary to know the radon partition coefficients between the coexisting phases, considering the kind of NAPL present. The present study, the radon partitioning coefficients between air, water and diverse types of NAPL mixtures, such as gasoline, diesel fuel, alcohol, kerosene and olive oil was measured. In a closed system, was applied an analytical method based on the distribution of the radon between the present phases with the use of a system of Flow Injection Analysis (FIA). The measurement of the specific activity of radon was performed by using an AlphaGUARD monitor. It is observed that, in the presence of NAPL, the concentration of radon in water and air is significantly lower than in its absence, indicating a negative correlation and allowing the evaluation of the contamination of the area by NAPL. (author)

Determination of radon partition coefficients between water and different kinds of NAPLs for use in analysis of residual soil NAPLs

International Nuclear Information System (INIS)

Bonfim, Sarah Andresa; Ferreira, Ângela Fortini Macedo; Rocha, Zildete

2017-01-01

Different studies indicate the applicability of natural radon as a tracer in the determination of contaminated environments by Non-Aqueous Phase Liquids (NAPLs). Such use being due to the non-homogeneous distribution of this element between water, air and NAPL. Thus, it is known that the concentration of radon in a given soil / aquifer and in a given area may indicate that such site is contaminated by NAPL. However, the simple measurement of radon concentration activity allows only a qualitative evaluation of the area contaminated in study. For a quantitative estimate of the NAPL saturation in the pore space, it is necessary to know the radon partition coefficients between the coexisting phases, considering the kind of NAPL present. The present study, the radon partitioning coefficients between air, water and diverse types of NAPL mixtures, such as gasoline, diesel fuel, alcohol, kerosene and olive oil was measured. In a closed system, was applied an analytical method based on the distribution of the radon between the present phases with the use of a system of Flow Injection Analysis (FIA). The measurement of the specific activity of radon was performed by using an AlphaGUARD monitor. It is observed that, in the presence of NAPL, the concentration of radon in water and air is significantly lower than in its absence, indicating a negative correlation and allowing the evaluation of the contamination of the area by NAPL. (author)

Life cycle water demand coefficients for crude oil production from five North American locations.

Science.gov (United States)

Ali, Babkir; Kumar, Amit

2017-10-15

The production of liquid fuels from crude oil requires water. There has been limited focus on the assessment of life cycle water demand footprints for crude oil production and refining. The overall aim of this paper is address this gap. The objective of this research is to develop water demand coefficients over the life cycle of fuels produced from crude oil pathways. Five crude oil fields were selected in the three North American countries to reflect the impact of different spatial locations and technologies on water demand. These include the Alaska North Slope, California's Kern County heavy oil, and Mars in the U.S.; Maya in Mexico; and Bow River heavy oil in Alberta, Canada. A boundary for an assessment of the life cycle water footprint was set to cover the unit operations related to exploration, drilling, extraction, and refining. The recovery technology used to extract crude oil is one of the key determining factors for water demand. The amount of produced water that is re-injected to recover the oil is essential in determining the amount of fresh water that will be required. During the complete life cycle of one barrel of conventional crude oil, 1.71-8.25 barrels of fresh water are consumed and 2.4-9.51 barrels of fresh water are withdrawn. The lowest coefficients are for Bow River heavy oil and the highest coefficients are for Maya crude oil. Of all the unit operations, exploration and drilling require the least fresh water (less than 0.015 barrel of water per barrel of oil produced). A sensitivity analysis was conducted and uncertainty in the estimates was determined. Copyright © 2017 Elsevier Ltd. All rights reserved.

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations.

Science.gov (United States)

Toropov, Andrey A; Toropova, Alla P; Raska, Ivan; Benfenati, Emilio

2010-04-01

Three different splits into the subtraining set (n = 22), the set of calibration (n = 21), and the test set (n = 12) of 55 antineoplastic agents have been examined. By the correlation balance of SMILES-based optimal descriptors quite satisfactory models for the octanol/water partition coefficient have been obtained on all three splits. The correlation balance is the optimization of a one-variable model with a target function that provides both the maximal values of the correlation coefficient for the subtraining and calibration set and the minimum of the difference between the above-mentioned correlation coefficients. Thus, the calibration set is a preliminary test set. Copyright (c) 2009 Elsevier Masson SAS. All rights reserved.

New Linear Partitioning Models Based on Experimental Water: Supercritical CO2 Partitioning Data of Selected Organic Compounds.

Science.gov (United States)

Burant, Aniela; Thompson, Christopher; Lowry, Gregory V; Karamalidis, Athanasios K

2016-05-17

Partitioning coefficients of organic compounds between water and supercritical CO2 (sc-CO2) are necessary to assess the risk of migration of these chemicals from subsurface CO2 storage sites. Despite the large number of potential organic contaminants, the current data set of published water-sc-CO2 partitioning coefficients is very limited. Here, the partitioning coefficients of thiophene, pyrrole, and anisole were measured in situ over a range of temperatures and pressures using a novel pressurized batch-reactor system with dual spectroscopic detectors: a near-infrared spectrometer for measuring the organic analyte in the CO2 phase and a UV detector for quantifying the analyte in the aqueous phase. Our measured partitioning coefficients followed expected trends based on volatility and aqueous solubility. The partitioning coefficients and literature data were then used to update a published poly parameter linear free-energy relationship and to develop five new linear free-energy relationships for predicting water-sc-CO2 partitioning coefficients. A total of four of the models targeted a single class of organic compounds. Unlike models that utilize Abraham solvation parameters, the new relationships use vapor pressure and aqueous solubility of the organic compound at 25 °C and CO2 density to predict partitioning coefficients over a range of temperature and pressure conditions. The compound class models provide better estimates of partitioning behavior for compounds in that class than does the model built for the entire data set.

High-pressure (vapour + liquid) equilibria for ternary systems composed by {(E)-2-hexenal or hexanal + carbon dioxide + water}: Partition coefficient measurement

International Nuclear Information System (INIS)

Bejarano, Arturo; López, Pablo I.; Valle, José M. del; Fuente, Juan C. de la

2015-01-01

Highlights: • A new apparatus based on a static–analytic method was assembled in this work. • This work reports high-pressure VLE data of (E)-2-hexenal or hexanal + CO 2 + water. • Data includes (CO 2 + water) partition coefficients of (E)-2-hexenal and hexanal. • High separation factors from water (∼10 4 ) were found especially for (E)-2-hexenal. • The data were obtained at T = (313, 323, and 333) K and pressures from (8 to 19) MPa. - Abstract: A new apparatus based on a static–analytic method assembled in this work was utilised to perform high-pressure (vapour + liquid) equilibria measurements of aqueous ternary systems. This work includes values of isothermal partition coefficients between CO 2 and water of two apple aroma constituents, (E)-2-hexenal and hexanal. Additionally, this work reports new experimental (vapour + liquid) equilibria measurements for the ternary systems (CO 2 + (E)-2-hexenal + water) and (CO 2 + hexanal + water), at fixed liquid phase composition (600 mg · kg −1 ), at temperatures of (313, 323 and 333) K and at pressures from (8 to 19) MPa. Vapour liquid interphase was checked and monitored visually for all the systems studied in this work. No liquid immiscibility was observed at the composition, temperatures and pressures studied. In order to suggest reasonable operation conditions for fractionation of aromas with dense carbon dioxide, partition coefficients of the aroma compounds between CO 2 and water along with their separation factors from water were calculated. Partition coefficients of (E)-2-hexenal between CO 2 and water were in the range of (6 to 91) and where found to be near six times higher than those of hexanal (9 to 17). Very high separation factors from water were observed (∼10 4 ) especially for (E)-2-hexenal. The highest separation factor, for both compounds, was found at a temperature of 313 K and pressures from (12 to 14) MPa

Correlation of the octanol/water partition coefficient with clearance halftimes of intratracheally instilled aromatic hydrocarbons in rats

International Nuclear Information System (INIS)

Bond, J.A.; Baker, S.M.; Bechtold, W.E.

1985-01-01

Studies on the lung retention of polycyclic aromatic hydrocarbons (PAH) after inhalation have indicated that, in general, the PAH are rapidly cleared from the respiratory tract. Clearance of the PAH from the lungs is best described as bi-phasic, with the long-term component of the clearance curve having a half-time of greater than 24 h. The purpose of this study was to determine whether a relationship exists between the lipophilicity (as measured by the octanol/water partition coefficient, P) of various PAH and the short-term and long-term clearance half-times of PAH in rat lungs. Female F344/Crl rats were administered intratracheally 1 nmol of 14 C-labelled anthracene (AN), benz (a) anthracene (BA), 1-nitropyrene (NP), 6-nitrobenzo (a) pyrene (6-NBP), or dibenzo (c, g) carbazole (DBC). At various times after instillation rats were sacrificed and the amount of 14 C from rat lungs following instillation of the different PAH was biphasic. In all cases, greater than 85% of the initial dose instilled was cleared with a half-time of less than 1 h. The half-times for clearance of the residual 14 C (1-15% of the dose) were 26, 30, 36, 53 and 63 h for AN, NP, 6-NBP, BA and DCB, respectively. The log of the octanol-water partition coefficients for the different PAH examined ranged from 4.1 (AN) to 6.05 (DBC). Plots of the octanol/water coefficients vs. the long-term clearance half-time for the PAH indicated a linear correlation (p 2 =0.96). The results from this study indicate that the greater the lipophilicity of the PAH, the slower the long-term clearance of a small fraction (1-15%) of PAH from rat lungs. These data suggest that predictions of long-term lung clearance can be made for PAH with log octanol-water partition coefficients between 4 and 6. (author)

Prediction of Partition Coefficients of Organic Compounds for SPME/PDMS

Directory of Open Access Journals (Sweden)

Liao Hsuan-Yu

2016-01-01

Full Text Available The partition coefficients of 51 organic compounds between SPME/PDMS and gas were compiled from the literature sources in this study. The effect of physicochemical properties and descriptors on the partitioning process of partition coefficients was explicated by the correlation analysis. The PDMS-gas partition coefficients were well correlated to the molecular weight of organic compounds (r = 0.832, p < 0.05. An empirical model, consisting of the molecular weight and the polarizability, was developed to appropriately predict the partition coefficients of organic compounds. The empirical model for estimating the PDMS-gas partition coefficient will contribute to the practical applications of the SPME technique.

Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

Directory of Open Access Journals (Sweden)

Koji Ogata

2018-02-01

Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.

Determining octanol-water partition coefficients for extremely hydrophobic chemicals by combining 'slow stirring' and solid phase micro extraction

NARCIS (Netherlands)

Jonker, Michiel T O

Octanol-water partition coefficients (Kow ) are widely used in fate and effects modelling of chemicals. Still, high quality experimental Kow data are scarce, in particular for very hydrophobic chemicals. This hampers reliable assessments of several fate and effect parameters and the development and

Determination of octanol-water partition coefficients of polar polycyclic aromatic compounds (N-PAC) by high performance liquid chromatography

DEFF Research Database (Denmark)

Helweg, C.; Nielsen, T.; Hansen, P.E.

1997-01-01

Prediction of 1-octanol water partition coefficients for a range of polar N-PAC from HPLC capacity coefficients has been investigated. Two commercially available columns, an ODS column and a Diol column were tested with water-methanol eluents. The best prediction of log K-ow for N-PAC was achieve...... with size and log K-ow for N-PAC was 1.1-1.3 lower than log K-ow for the equivalent PAH. Shielding of the nitrogen atom in the N-PAC compounds caused an increase in log K-ow. (C) 1997 Elsevier Science Ltd....

Rapid determination of octanol-water partition coefficient using vortex-assisted liquid-liquid microextraction.

Science.gov (United States)

Román, Iván P; Mastromichali, Anna; Tyrovola, Konstantina; Canals, Antonio; Psillakis, Elefteria

2014-02-21

Vortex-assisted liquid-liquid microextraction (VALLME) coupled with high-performance liquid chromatography (HPLC) is proposed here for the rapid determination of octanol-water partitioning coefficients (Kow). VALLME uses vortex agitation, a mild emulsification procedure, to disperse microvolumes of octanol in the aqueous phase thus increasing the interfacial contact area and ensuring faster partitioning rates. With VALLME, 2min were enough to achieve equilibrium conditions between the octanolic and aqueous phases. Upon equilibration, separation was achieved using centrifugation and the octanolic microdrop was collected and analyzed in a HPLC system. Six model compounds with logKow values ranging between ∼0.5 and 3.5 were used during the present investigations. The proposed method produced logKow values that were consistent with previously published values and the recorded uncertainty was well within the acceptable log unit range. Overall, the key features of the proposed Kow determination procedure comprised speed, reliability, simplicity, low cost and minimal solvent consumption. Copyright © 2014 Elsevier B.V. All rights reserved.

Estimation of octanol/water partition coefficient and aqueous solubility of environmental chemicals using molecular fingerprints and machine learning methods

Science.gov (United States)

Octanol/water partition coefficient (logP) and aqueous solubility (logS) are two important parameters in pharmacology and toxicology studies, and experimental measurements are usually time-consuming and expensive. In the present research, novel methods are presented for the estim...

Strength and Biot's coefficient for high-porosity oil- or water-saturated chalk

DEFF Research Database (Denmark)

Andreassen, Katrine Alling

. The Biot coefficient states the degree of cementation or how the pore pressure contributes to the strain resulting from an external load for a porous material. It is here calculated from dynamic measurements and correlated with the strength of outcrop chalk characterized by the onset of pore collapse...... during hydrostatic loading. The hypothesis is that the Biot coefficient and the theory of poroelasticity may cover the fluid effect by including the increased fluid bulk modulus from oil to water. A high number of test results for both oil- and water-saturated high-porosity outcrop chalk show correlation......In the petroleum industry it is relevant to know the Biot coefficient for establishing the effective stresses present in both the overburden and for the reservoir interval. When depleting a reservoir it is important to estimate the settlement through the strain imposed by the effective stress. Also...

Bioaccumulation Patterns Of PCBs In A Temperate, Freshwater Food Web And Their Relationshop To The Octanol-Water Partition Coefficient (Presentation)

Science.gov (United States)

We investigated polychlorinated biphenyl (PCB) bioaccumulation relative to octanol-water partition coefficient (KOW) and organism tropic position (TP) at the Lake Hartwell Superfund site (South Carolina, USA). We measured PCBs (127 congeners) and stable isotopes (δ

Prediction of Partition Coefficients of Organic Compounds for SPME/PDMS

OpenAIRE

Liao Hsuan-Yu; Huang Miao-Ling; Lu Yu-Ting; Chao Keh-Ping

2016-01-01

The partition coefficients of 51 organic compounds between SPME/PDMS and gas were compiled from the literature sources in this study. The effect of physicochemical properties and descriptors on the partitioning process of partition coefficients was explicated by the correlation analysis. The PDMS-gas partition coefficients were well correlated to the molecular weight of organic compounds (r = 0.832, p < 0.05). An empirical model, consisting of the molecular weight and the polarizability, was ...

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

Science.gov (United States)

Jakobtorweihen, S.; Zuniga, A. Chaides; Ingram, T.; Gerlach, T.; Keil, F. J.; Smirnova, I.

2014-07-01

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

Predicting solute partitioning in lipid bilayers: Free energies and partition coefficients from molecular dynamics simulations and COSMOmic

International Nuclear Information System (INIS)

Jakobtorweihen, S.; Ingram, T.; Gerlach, T.; Smirnova, I.; Zuniga, A. Chaides; Keil, F. J.

2014-01-01

Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations

Influence of the structure of bile acids on their partition coefficient in dibutyl ether and chloroform

Directory of Open Access Journals (Sweden)

Sebenji Ana S.

2015-01-01

Full Text Available Bile acids are well known natural surfactants able to modify the per­meability of biological membranes. The logarithm of partition coefficient between, tradi­tionally used, n-octanol and water is a measure of lipophilicity as a predictor of solute membrane partitioning. The aim of this work was to determine partition coefficients of bile acids in a mixture of water and chloroform and dibutyl ether at different pH values and with addition of different concentrations of sodium ions, and to examine the influence of the structure of bile acid nucleus on measured partition coefficients. Partition coefficients of three bile acid salts were determined using shake-flask method and the concentration of bile acids was determined after twelve hours of shaking at the room temperature in aqueous and organic layer using reversed phase HPLC with DAD detector on 210 nm. For all three analysed bile acid salts values of logP are lower in dibutyl ether than in chloroform. At certain pH values, curves representing the dependence of partition coeffi­cient on pH value intersect, and these are the pH values for which partition coefficients are the same for both solvents. Increasing the solution ionic strength, this intersection is shifted toward lower pH values. It is found that, for both organic solvents, after the addition of hy­droxyl group in the steroid nucleus (i.e. if the bile acid is less hydrophobic the value of logP falls, especially if more hydroxyl groups are present. With chloroform as a solvent, system quickly comes to excess with electrolyte ions than with dibutyl ether. [Projekat Ministarstva nauke Republike Srbije, br. 172021

Halogenated methyl-phenyl ethers (anisoles) in the environment: determination of vapor pressures, aqueous solubilities, Henry's law constants, and gas/water- (Kgw), n-octanol/water- (Kow) and gas/n-octanol (Kgo) partition coefficients.

Science.gov (United States)

Pfeifer, O; Lohmann, U; Ballschmiter, K

2001-11-01

Halogenated methyl-phenyl ethers (methoxybenzenes, anisoles) are ubiquitous organics in the environment although they are not produced in industrial quantities. Modelling the fate of organic pollutants such as halogenated anisoles requires a knowledge of the fundamental physico-chemical properties of these compounds. The isomer-specific separation and detection of 60 of the 134 possible congeners allowing an environmental fingerprinting are reported in this study. The vapor pressure p0(L) of more than 60 and further physico-chemical properties of 26 available congeners are given. Vapor pressures p0(L), water solubilities S(L)W, and n-octanol/water partition coefficients Kow were determined by capillary HR-GC (High Resolution Gas Chromatography) on a non-polar phase and by RP-HPLC (Reversed Phase High Performance Liquid Chromatography) on a C18 phase with chlorobenzenes as reference standards. From these experimental data the Henry's law constants H, and the gas/water Kgw and gas/n-octanol Kgo partition coefficients were calculated. We found that vapor pressures, water solubilities, and n-octanol/water partition coefficients of the halogenated anisoles are close to those of the chlorobenzenes. A similar environmental fate of both groups can, therefore, be predicted.

Determination of silicone rubber and low-density polyethylene diffusion and polymer/water partition coefficients for emerging contaminants.

Science.gov (United States)

Pintado-Herrera, Marina G; Lara-Martín, Pablo A; González-Mazo, Eduardo; Allan, Ian J

2016-09-01

There is a growing interest in assessing the concentration and distribution of new nonregulated organic compounds (emerging contaminants) in the environment. The measurement of freely dissolved concentrations using conventional approaches is challenging because of the low concentrations that may be encountered and their temporally variable emissions. Absorption-based passive sampling enables the estimation of freely dissolved concentrations of hydrophobic contaminants of emerging concern in water. In the present study, calibration was undertaken for 2 polymers, low-density polyethylene (LDPE) and silicone rubber for 11 fragrances, 5 endocrine-disrupting compounds, 7 ultraviolet (UV) filters, and 8 organophosphate flame retardant compounds. Batch experiments were performed to estimate contaminant diffusion coefficients in the polymers (Dp ), which in general decreased with increasing molecular weight. The values for fragrances, endocrine-disrupting compounds, and UV filters were in ranges similar to those previously reported for polycyclic aromatic hydrocarbons, but were 1 order of magnitude lower for organophosphate flame retardant compounds. Silicone rubber had higher Dp values than LDPE and was therefore selected for further experiments to calculate polymer/water partition coefficients (KPW ). The authors observed a positive correlation between log KPW and log octanol/water partition coefficient values. Field testing of silicone rubber passive samplers was undertaken though exposure in the River Alna (Norway) for an exposure time of 21 d to estimate freely dissolved concentration. Some fragrances and UV filters were predominant over other emerging and regulated contaminants, at levels up to 1600 ng L(-1) for galaxolide and 448 ng L(-1) for octocrylene. Environ Toxicol Chem 2016;35:2162-2172. © 2016 SETAC. © 2016 SETAC.

Estimation of Partition Coefficients of Benzene, Toluene, Ethylbenzene, and ρ-Xylene by Consecutive Extraction with Solid Phase Microextraction

International Nuclear Information System (INIS)

Eom, In Yong

2011-01-01

The results show that the partition coefficients of the BTEX compound can be estimated using the SPME method under the consecutive extraction mode. The proposed technique is much simpler than previously reported methods. Its novelty is that it eliminated the calibration step in the GC/FID, i. e., liquid injection method. The use of the autosampler for the SPME fiber can facilitate the adoption of consecutive extractions; thus, it allows estimation of the partition coefficients of various analytes. Recently, GC/MS has increasingly been used in analytical laboratories; this may facilitate the identification of an unknown analyte as well as the computation of the corresponding partition coefficients with the proposed method. It is very important to use partition coefficients of organic pollutants to predict their fate in the environment. A liquid-liquid extraction technique was used to determine the partition coefficients of organic compounds between water and organic solvent. The concentration of the target compounds must be determined after equilibrium is established between the two phases. The partition coefficients can be estimated using the capacity factors of HPLC and GC

Ionization constants by curve fitting: determination of partition and distribution coefficients of acids and bases and their ions.

Science.gov (United States)

Clarke, F H; Cahoon, N M

1987-08-01

A convenient procedure has been developed for the determination of partition and distribution coefficients. The method involves the potentiometric titration of the compound, first in water and then in a rapidly stirred mixture of water and octanol. An automatic titrator is used, and the data is collected and analyzed by curve fitting on a microcomputer with 64 K of memory. The method is rapid and accurate for compounds with pKa values between 4 and 10. Partition coefficients can be measured for monoprotic and diprotic acids and bases. The partition coefficients of the neutral compound and its ion(s) can be determined by varying the ratio of octanol to water. Distribution coefficients calculated over a wide range of pH values are presented graphically as "distribution profiles". It is shown that subtraction of the titration curve of solvent alone from that of the compound in the solvent offers advantages for pKa determination by curve fitting for compounds of low aqueous solubility.

QSAR models for predicting octanol/water and organic carbon/water partition coefficients of polychlorinated biphenyls.

Science.gov (United States)

Yu, S; Gao, S; Gan, Y; Zhang, Y; Ruan, X; Wang, Y; Yang, L; Shi, J

2016-04-01

Quantitative structure-property relationship modelling can be a valuable alternative method to replace or reduce experimental testing. In particular, some endpoints such as octanol-water (KOW) and organic carbon-water (KOC) partition coefficients of polychlorinated biphenyls (PCBs) are easier to predict and various models have been already developed. In this paper, two different methods, which are multiple linear regression based on the descriptors generated using Dragon software and hologram quantitative structure-activity relationships, were employed to predict suspended particulate matter (SPM) derived log KOC and generator column, shake flask and slow stirring method derived log KOW values of 209 PCBs. The predictive ability of the derived models was validated using a test set. The performances of all these models were compared with EPI Suite™ software. The results indicated that the proposed models were robust and satisfactory, and could provide feasible and promising tools for the rapid assessment of the SPM derived log KOC and generator column, shake flask and slow stirring method derived log KOW values of PCBs.

Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

Science.gov (United States)

Souza, Erica Silva; Zaramello, Laize; Kuhnen, Carlos Alberto; Junkes, Berenice da Silva; Yunes, Rosendo Augusto; Heinzen, Vilma Edite Fonseca

2011-01-01

A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the I(SET) in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P.

40 CFR 799.6756 - TSCA partition coefficient (n-octanol/water), generator column method.

Science.gov (United States)

2010-07-01

... using the CLogP3 computer program in paragraph (e)(9) of this section. 4 Hawker and Connell (1988... (B) Constant temperature bath with circulation pump-bath and capable of controlling temperature to 25...-partition coefficient correlation. Environmental Science and Technology 14:1227-1229 (1980). (2) Bruggemann...

Soil-water partition coefficients for uranium and thorium: a systematic study of Tummalapalle mining site, India

International Nuclear Information System (INIS)

Dalvi, Aditi; Verma, Rakesh; Kumar, Sangita D.; Reddy, A.V.R.

2012-01-01

The simplest and most common parameter for modeling radionuclide mobility in soils is the partition coefficient (K d ). The soil-water partition coefficient for radionuclide is affected by numerous geochemical parameters like pH, sorption to clays, presence of organic matter, iron oxides, other soil constituents and the chemical forms of the radionuclide as well as oxidation/reduction conditions and major ion chemistry. In these studies radionuclides uranium and thorium were systematically assessed for their behaviour in the soils from Tummalapalle mining site. Physico-chemical characteristics such as chemical composition, pH, CaCO 3 content and organic carbon were determined for soils and synthetic groundwater samples. Oven dried soil samples (1g) were taken in polycarbonate tube and washed with synthetic ground water till the pH of the supernatant solution remained unchanged. The soil sample was then equilibrated with 30 mL of synthetic ground water spiked with an element of interest. The pH was adjusted to its initial value by addition of small increments of dilute NaOH/HNO 3 . The tubes containing samples were gently shaken for 72 h at room temperature. On completion of the experiment, it was centrifuged using high-speed centrifugation for 30 min and the aqueous phase was separated and analysed. The blank was processed in the same manner without adding soil. Determination of U and Th in the supernatant was carried out using ICPMS. The K d of thorium was found to be two-three order of magnitude higher than that of uranium for both the soil samples assessed in this study. The presence of carbonates and organic carbon in the groundwater has a significant effect on the K d of uranium. The K d values for uranium were found to be hundred fold lower in the presence of carbonates. (author)

Determining octanol-water partition coefficients for extremely hydrophobic chemicals by combining "slow stirring" and solid-phase microextraction.

Science.gov (United States)

Jonker, Michiel T O

2016-06-01

Octanol-water partition coefficients (KOW ) are widely used in fate and effects modeling of chemicals. Still, high-quality experimental KOW data are scarce, in particular for very hydrophobic chemicals. This hampers reliable assessments of several fate and effect parameters and the development and validation of new models. One reason for the limited availability of experimental values may relate to the challenging nature of KOW measurements. In the present study, KOW values for 13 polycyclic aromatic hydrocarbons were determined with the gold standard "slow-stirring" method (log KOW 4.6-7.2). These values were then used as reference data for the development of an alternative method for measuring KOW . This approach combined slow stirring and equilibrium sampling of the extremely low aqueous concentrations with polydimethylsiloxane-coated solid-phase microextraction fibers, applying experimentally determined fiber-water partition coefficients. It resulted in KOW values matching the slow-stirring data very well. Therefore, the method was subsequently applied to a series of 17 moderately to extremely hydrophobic petrochemical compounds. The obtained KOW values spanned almost 6 orders of magnitude, with the highest value measuring 10(10.6) . The present study demonstrates that the hydrophobicity domain within which experimental KOW measurements are possible can be extended with the help of solid-phase microextraction and that experimentally determined KOW values can exceed the proposed upper limit of 10(9) . Environ Toxicol Chem 2016;35:1371-1377. © 2015 SETAC. © 2015 SETAC.

Separation of very hydrophobic analytes by micellar electrokinetic chromatography IV. Modeling of the effective electrophoretic mobility from carbon number equivalents and octanol-water partition coefficients.

Science.gov (United States)

Huhn, Carolin; Pyell, Ute

2008-07-11

It is investigated whether those relationships derived within an optimization scheme developed previously to optimize separations in micellar electrokinetic chromatography can be used to model effective electrophoretic mobilities of analytes strongly differing in their properties (polarity and type of interaction with the pseudostationary phase). The modeling is based on two parameter sets: (i) carbon number equivalents or octanol-water partition coefficients as analyte descriptors and (ii) four coefficients describing properties of the separation electrolyte (based on retention data for a homologous series of alkyl phenyl ketones used as reference analytes). The applicability of the proposed model is validated comparing experimental and calculated effective electrophoretic mobilities. The results demonstrate that the model can effectively be used to predict effective electrophoretic mobilities of neutral analytes from the determined carbon number equivalents or from octanol-water partition coefficients provided that the solvation parameters of the analytes of interest are similar to those of the reference analytes.

Polymers as reference partitioning phase: polymer calibration for an analytically operational approach to quantify multimedia phase partitioning

DEFF Research Database (Denmark)

Gilbert, Dorothea; Witt, Gesine; Smedes, Foppe

2016-01-01

Polymers are increasingly applied for the enrichment of hydrophobic organic chemicals (HOCs) from various types of samples and media in many analytical partitioning-based measuring techniques. We propose using polymers as a reference partitioning phase and introduce polymer-polymer partitioning......-air) and multimedia partition coefficients (lipid-water, air-water) were calculated by applying the new concept of a polymer as reference partitioning phase and by using polymer-polymer partition coefficients as conversion factors. The present study encourages the use of polymer-polymer partition coefficients...

Partition behavior of virgin olive oil phenolic compounds in oil-brine mixtures during thermal processing for fish canning.

Science.gov (United States)

Sacchi, Raffaele; Paduano, Antonello; Fiore, Francesca; Della Medaglia, Dorotea; Ambrosino, Maria Luisa; Medina, Isabel

2002-05-08

The chemical modifications and partitioning toward the brine phase (5% salt) of major phenol compounds of extra virgin olive oil (EVOO) were studied in a model system formed by sealed cans filled with oil-brine mixtures (5:1, v/v) simulating canned-in-oil food systems. Filled cans were processed in an industrial plant using two sterilization conditions commonly used during fish canning. The partitioning of phenolic compounds toward brine induced by thermal processing was studied by reversed-phase high-performance liquid chromatographic analysis of the phenol fraction extracted from oils and brine. Hydroxytyrosol (1), tyrosol (2), and the complex phenolic compounds containing 1 and 2 (i.e., the dialdehydic form of decarboxymethyl oleuropein aglycon 3, the dialdehydic form of decarboxymethyl ligstroside aglycon 4, and the oleuropein aglycon 6) decreased in the oily phase after sterilization with a marked partitioning toward the brine phase. The increase of the total amount of 1 and 2 after processing, as well as the presence of elenolic acid 7 released in brine, revealed the hydrolysis of the ester bond of hydrolyzable phenolic compounds 3, 4, and 6 during thermal processing. Both phenomena (partitioning toward the water phase and hydrolysis) contribute to explain the loss of phenolic compounds exhibited by EVOO used as filling medium in canned foods, as well as the protection of n-3 polyunsaturated fatty acids in canned-in-EVOO fish products.

Prediction of octanol-water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.

Science.gov (United States)

Golmohammadi, Hassan

2009-11-30

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structure of 141 organic compounds to their octanol-water partition coefficients (log P(o/w)). A genetic algorithm was applied as a variable selection tool. Modeling of log P(o/w) of these compounds as a function of theoretically derived descriptors was established by multiple linear regression (MLR), partial least squares (PLS), and artificial neural network (ANN). The best selected descriptors that appear in the models are: atomic charge weighted partial positively charged surface area (PPSA-3), fractional atomic charge weighted partial positive surface area (FPSA-3), minimum atomic partial charge (Qmin), molecular volume (MV), total dipole moment of molecule (mu), maximum antibonding contribution of a molecule orbital in the molecule (MAC), and maximum free valency of a C atom in the molecule (MFV). The result obtained showed the ability of developed artificial neural network to prediction of partition coefficients of organic compounds. Also, the results revealed the superiority of ANN over the MLR and PLS models. Copyright 2009 Wiley Periodicals, Inc.

The partition coefficients of 133Xe between blood and bone

International Nuclear Information System (INIS)

Lahtinen, T.; Karjalainen, P.; Vaeaenaenen, A.; Lahtinen, R.; Alhava, E.M.

1981-01-01

The partition coefficients of 133 Xe between blood and haematopoietic bone marrow and homogenised bone have been determined in vitro. The partition coefficient lambda 1 corresponding to haematopoietic marrow was 0.95 ml g -1 while that corresponding to homogenised bone was a function of age, lambda 2 = 3.11 + 0.049(age)(ml g -1 ). These data can be used for calculating regional blood flow in healthy human femur by means of a simple 133 Xe radionuclide method. (author)

Determination of partition coefficients of biomolecules in a microfluidic aqueous two phase system platform using fluorescence microscopy.

Science.gov (United States)

Silva, D F C; Azevedo, A M; Fernandes, P; Chu, V; Conde, J P; Aires-Barros, M R

2017-03-03

Aqueous two phase systems (ATPS) offer great potential for selective separation of a wide range of biomolecules by exploring differences in molecular solubility in each of the two immiscible phases. However, ATPS use has been limited due to the difficulty in predicting the behavior of a given biomolecule in the partition environment together with the empirical and time-consuming techniques that are used for the determination of partition and extraction parameters. In this work, a fast and novel technique based on a microfluidic platform and using fluorescence microscopy was developed to determine the partition coefficients of biomolecules in different ATPS. This method consists of using a microfluidic device with a single microchannel and three inlets. In two of the inlets, solutions containing the ATPS forming components were loaded while the third inlet was fed with the FITC tagged biomolecule of interest prepared in milli-Q water. Using fluorescence microscopy, it was possible to follow the location of the FITC-tagged biomolecule and, by simply varying the pumping rates of the solutions, to quickly test a wide variety of ATPS compositions. The ATPS system is allowed 4min for stabilization and fluorescence micrographs are used to determine the partition coefficient.The partition coefficients obtained were shown to be consistent with results from macroscale ATPS partition. This process allows for faster screening of partition coefficients using only a few microliters of material for each ATPS composition and is amenable to automation. The partitioning behavior of several biomolecules with molecular weights (MW) ranging from 5.8 to 150kDa, and isoelectric points (pI) ranging from 4.7 to 6.4 was investigated, as well as the effect of the molecular weight of the polymer ATPS component. Copyright © 2016 Elsevier B.V. All rights reserved.

Zone fluidics for measurement of octanol-water partition coefficient of drugs.

Science.gov (United States)

Wattanasin, Panwadee; Saetear, Phoonthawee; Wilairat, Prapin; Nacapricha, Duangjai; Teerasong, Saowapak

2015-02-20

A novel zone fluidics (ZF) system for the determination of the octanol-water partition coefficient (Pow) of drugs was developed. The ZF system consisted of a syringe pump with a selection valve, a holding column, a silica capillary flow-cell and an in-line spectrophotometer. Exact microliter volumes of solvents (octanol and phosphate buffer saline) and a solution of the drug, sandwiched between air segments, were sequentially loaded into the vertically aligned holding column. Distribution of the drug between the aqueous and octanol phases occurred by the oscillation movement of the syringe pump piston. Phase separation occurred due to the difference in densities. The liquid zones were then pushed into the detection flow cell. In this method, absorbance measurements in only one of the phase (octanol or aqueous) were employed, which together with the volumes of the solvents and pure drug sample, allowed the calculation of the Pow. The developed system was applied to the determination of the Pow of some common drugs. The log (Pow) values agreed well with a batch method (R(2)=0.999) and literature (R(2)=0.997). Standard deviations for intra- and inter-day analyses were both less than 0.1log unit. This ZF system provides a robust and automated method for screening of Pow values in the drug discovery process. Copyright © 2014 Elsevier B.V. All rights reserved.

Polyacrylate–water partitioning of biocidal compounds: Enhancing the understanding of biocide partitioning between render and water

DEFF Research Database (Denmark)

Bollmann, Ulla E.; Ou, Yi; Mayer, Philipp

2014-01-01

-N-octylisothiazolinone). The correlation of the polyacrylate-water partition constants with the octanol-water partition constants is significant, but the polyacrylate-water partition constants were predominantly below octanol-water partition constants (Kow). The comparison with render-water distribution constants showed that estimating...

Assessment of PDMS-water partition coefficients: implications for passive environmental sampling of hydrophobic organic compounds

Science.gov (United States)

DiFilippo, Erica L.; Eganhouse, Robert P.

2010-01-01

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 (Kf). For some hydrophobic organic compounds (HOCs), Kf 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 Kf values. The range in reported Kf 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 Kf, such as fiber-coating thickness and fiber manufacturer, were evaluated and found to be insignificant. In addition to accurate measurement of Kf, an understanding of the impact of environmental variables, such as temperature and ionic strength, on partitioning is essential for application of laboratory-measured Kf values to field samples. To date, few studies have measured Kf for HOCs at conditions other than at 20 degrees or 25 degrees C in distilled water. The available data indicate measurable variations in Kf 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 Kf in distilled water at 25 degrees C based on published physicochemical parameters. This method provided a good correlation (R2 = 0.94) between measured and predicted log Kf values for several compound classes. Thus, an LSER approach may offer a reliable means of predicting log Kf for HOCs whose experimental log Kf values are presently unavailable. Future

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

Science.gov (United States)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

Science.gov (United States)

Genheden, Samuel

2017-10-01

We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

Determination of solid-liquid partition coefficients (Kd) for the herbicides inspiration and trifluralin in five UK agricultural soils

International Nuclear Information System (INIS)

Cooke, Cindy M.; Shaw, George; Collins, Chris D.

2004-01-01

Isoproturon and trifluralin are herbicides of contrasting chemical characters and modes of action. Standard batch sorption procedures were carried out to investigate the individual sorption behaviour of 14 C-isoproturon and 14 C-trifluralin in five agricultural soils (1.8-4.2% OC), and the soil solid-liquid partition coefficients (K d values) were determined. Trifluralin exhibited strong partitioning to the soil solid phase (K d range 106-294) and low desorption potential, thus should not pose a threat to sensitive waters via leaching, although particle erosion and preferential flow pathways may facilitate transport. For isoproturon, soil adsorption was low (K d range 1.96-5.75) and desorption was high, suggesting a high leaching potential, consistent with isoproturon being the most frequently found pesticide in UK surface waters. Soil partitioning was directly related to soil organic carbon (OC) content. Accumulation isotherms were modelled using a dual-phase adsorption model to estimate adsorption and desorption rate coefficients. Associations between herbicides and soil humic substances were also shown using gel filtration chromatography. - Capsule: Herbicide soil sorption described by a dual-phase adsorption model reflected soil partitioning, as influenced by soil OC and humic substances

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling

Science.gov (United States)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C.; Joyce, Kevin P.; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing (R=0.98 for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining R=0.73 compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to R=0.93. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple pK_{ {a}} correction improved agreement with experiment from R=0.54 to R=0.66, despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling.

Science.gov (United States)

Luchko, Tyler; Blinov, Nikolay; Limon, Garrett C; Joyce, Kevin P; Kovalenko, Andriy

2016-11-01

Implicit solvent methods for classical molecular modeling are frequently used to provide fast, physics-based hydration free energies of macromolecules. Less commonly considered is the transferability of these methods to other solvents. The Statistical Assessment of Modeling of Proteins and Ligands 5 (SAMPL5) distribution coefficient dataset and the accompanying explicit solvent partition coefficient reference calculations provide a direct test of solvent model transferability. Here we use the 3D reference interaction site model (3D-RISM) statistical-mechanical solvation theory, with a well tested water model and a new united atom cyclohexane model, to calculate partition coefficients for the SAMPL5 dataset. The cyclohexane model performed well in training and testing ([Formula: see text] for amino acid neutral side chain analogues) but only if a parameterized solvation free energy correction was used. In contrast, the same protocol, using single solute conformations, performed poorly on the SAMPL5 dataset, obtaining [Formula: see text] compared to the reference partition coefficients, likely due to the much larger solute sizes. Including solute conformational sampling through molecular dynamics coupled with 3D-RISM (MD/3D-RISM) improved agreement with the reference calculation to [Formula: see text]. Since our initial calculations only considered partition coefficients and not distribution coefficients, solute sampling provided little benefit comparing against experiment, where ionized and tautomer states are more important. Applying a simple [Formula: see text] correction improved agreement with experiment from [Formula: see text] to [Formula: see text], despite a small number of outliers. Better agreement is possible by accounting for tautomers and improving the ionization correction.

Influence of bioassay volume, water column height, and octanol-water partition coefficient on the toxicity of pesticides to rainbow trout.

Science.gov (United States)

Altinok, Ilhan; Capkin, Erol; Boran, Halis

2011-06-01

Effects of water volume and water column height on toxicity of cypermethrin, carbaryl, dichlorvos, tetradifon, maneb, captan, carbosulfan endosulfan and HgCl₂ to juvenile rainbow trout (Oncorhynchus mykiss, 3.2 ± 0.7 g) were evaluated in different glass aquaria under static conditions. When fish were exposed to the chemical compounds in 23 cm water column height (25 L), their mortality ranged between 0% and 58%. At the same water volume, but lower water column height (9 cm), mortality of fish increased significantly and was in a range from 60% to 95%. At the same water column height, toxic effects of chemicals were significantly higher in 25 L water volume than that of 8.5 L, water except maneb which has lowest (-0.45) octanol-water partition coefficient value. Mortality rates ratio of 9 and 23 cm water column height ranged between 1.12 and 90 while mortality rates ratio of 9 and 25 L water volume ranged between 1.20 and 4.0. Because actual exposure concentrations were not affected by either water volume or water column height, we propose that increased pesticides' toxicity was related to an increase in bioassay volume, since more pesticide molecules were able to interact with or accumulate the fish. However, there seem to be no relationship between the effects of water volume, water column height and Kow value of chemicals with regard to toxicity in juvenile rainbow trout.

Increased antioxidant efficacy of tocopherols by surfactant solubilization in oil-in-water emulsions.

Science.gov (United States)

Kiralan, S Sezer; Doğu-Baykut, Esra; Kittipongpittaya, Ketinun; McClements, David Julian; Decker, Eric A

2014-10-29

The physical location of antioxidants in oil-in-water emulsions can have significant influence on their free radical scavenging activity and ability to inhibit lipid oxidation. We aimed to determine the effect of the surfactant concentration on the partitioning behavior of tocopherols (α, γ, and δ) in oil-in-water emulsions. Tween 20 (0.1, 0.5, and 1%) increased the partitioning of the tocopherols into the aqueous phase via the formation of Tween 20-tocopherol comicelles. Partitioning behavior of antioxidants was dependent upon the number of methyl groups and, thus, polarity of the tocopherols. δ-Tocopherol (one methyl group) exhibited the most partitioning into the aqueous phase, while α-tocopherol (three methyl groups) had the lowest partitioning. Lipid oxidation studies showed that the antioxidant activity of δ- and α-tocopherols was enhanced by adding Tween 20 to oil-in-water emulsions. This work suggests that surfactant micelles could increase the antioxidant activity of tocopherols by changing their physical location.

High-throughput determination of octanol/water partition coefficients using a shake-flask method and novel two-phase solvent system.

Science.gov (United States)

Morikawa, Go; Suzuka, Chihiro; Shoji, Atsushi; Shibusawa, Yoichi; Yanagida, Akio

2016-01-05

A high-throughput method for determining the octanol/water partition coefficient (P(o/w)) of a large variety of compounds exhibiting a wide range in hydrophobicity was established. The method combines a simple shake-flask method with a novel two-phase solvent system comprising an acetonitrile-phosphate buffer (0.1 M, pH 7.4)-1-octanol (25:25:4, v/v/v; AN system). The AN system partition coefficients (K(AN)) of 51 standard compounds for which log P(o/w) (at pH 7.4; log D) values had been reported were determined by single two-phase partitioning in test tubes, followed by measurement of the solute concentration in both phases using an automatic flow injection-ultraviolet detection system. The log K(AN) values were closely related to reported log D values, and the relationship could be expressed by the following linear regression equation: log D=2.8630 log K(AN) -0.1497(n=51). The relationship reveals that log D values (+8 to -8) for a large variety of highly hydrophobic and/or hydrophilic compounds can be estimated indirectly from the narrow range of log K(AN) values (+3 to -3) determined using the present method. Furthermore, log K(AN) values for highly polar compounds for which no log D values have been reported, such as amino acids, peptides, proteins, nucleosides, and nucleotides, can be estimated using the present method. The wide-ranging log D values (+5.9 to -7.5) of these molecules were estimated for the first time from their log K(AN) values and the above regression equation. Copyright © 2015 Elsevier B.V. All rights reserved.

Sediment-to-Water Partition Coefficients: the Influence of Physicochemical and Seasonal Factors in Eastern Ontario

Energy Technology Data Exchange (ETDEWEB)

Yankovich, Tamara L. [International Atomic Energy Agency, P.O. Box 100, 1400 Vienna (Austria); Shultz, Carmen; Hartwig, Dale; Wills, C. Anne [Atomic Energy of Canada Limited, Chalk River Laboratories, Chalk River, Ontario, K0J 1J0 (Canada); Beresford, Nicholas A. [NERC Centre for Ecology and Hydrology, Lancaster Environment Center, Library Av., Bailrigg, Lancaster, LA1 4AP (United Kingdom); School of Environment and Life Sciences, University of Salford, Manchester, M4 4WT (United Kingdom); Wood, Michael D. [School of Environment and Life Sciences, University of Salford, Manchester, M4 4WT (United Kingdom)

2014-07-01

Sediments often represent an important reservoir for contaminants, such as radionuclides and metals, in aquatic ecosystems. Consequently, lake, stream, and river sediments can potentially act as significant contributors to the total contaminant exposure and radiological doses received by wildlife. Exposure to contaminated sediments is dependent upon several factors. These include net contaminant inputs to a system through time, the physicochemical attributes of the system, the tendency of each contaminant to partition into the sediments relative to water, the spatial distribution of contaminants in the sediments, and the behaviour or life-style of the biota inhabiting a water body. Increased understanding of such factors and their interactions will lead to improved predictions of the radionuclide exposure received by aquatic biota, particularly benthic organisms. Despite the complexity and the dynamic nature of sediments in general, for practical purposes, in environmental impact assessments (EIAs), it is often assumed that radionuclide activity concentrations in various compartments are at steady state with respect to one another. Therefore, ratios can be used to estimate concentrations in one compartment given a known concentration in another. In the case of sediments, sediment-to-water partition coefficients (K{sub d}) are often applied to estimate the contaminant concentration sorbed to particulate matter relative to the concentration measured in the surface water. However, K{sub d} values often range by several orders of magnitude between sampling locations due to site-specific differences in physicochemical conditions in surface waters, seasonal factors, as well as differences in sediment attributes that can affect contaminant partitioning between the dissolved and particulate phases. Consequently, in conducting EIAs, it becomes necessary to either apply generic K{sub d} values that ensure contaminant concentrations in sediments to which biota are exposed are

Using measured octanol-air partition coefficients to explain environmental partitioning of organochlorine pesticides.

Science.gov (United States)

Shoeib, Mahiba; Harner, Tom

2002-05-01

Octanol-air partition coefficients (Koa) were measured directly for 19 organochlorine (OC) pesticides over the temperature range of 5 to 35 degrees C. Values of log Koa at 25 degrees C ranged over three orders of magnitude, from 7.4 for hexachlorobenzene to 10.1 for 1,1-dichloro-2,2-bis(p-chlorophenyl) ethane. Measured values were compared to values calculated as KowRT/H (where R is the ideal gas constant [8.314 J mol(-1) K(-1)], T is absolute temperature, and H is Henry's law constant) were, in general, larger. Discrepancies of up to three orders of magnitude were observed, highlighting the need for direct measurements of Koa. Plots of Koa versus inverse absolute temperature exhibited a log-linear correlation. Enthalpies of phase transition between octanol and air (deltaHoa) were determined from the temperature slopes and were in the range of 56 to 105 kJ mol(-1) K(-1). Activity coefficients in octanol (gamma(o)) were determined from Koa and reported supercooled liquid vapor pressures (pL(o)), and these were in the range of 0.3 to 12, indicating near-ideal solution behavior. Differences in Koa values for structural isomers of hexachlorocyclohexane were also explored. A Koa-based model was described for predicting the partitioning of OC pesticides to aerosols and used to calculate particulate fractions at 25 and -10 degrees C. The model also agreed well with experimental results for several OC pesticides that were equilibrated with urban aerosols in the laboratory. A log-log regression of the particle-gas partition coefficient versus Koa had a slope near unity, indicating that octanol is a good surrogate for the aerosol organic matter.

Determination of solid-liquid partition coefficients (Kd) for the herbicides isoproturon and trifluralin in five UK agricultural soils.

Science.gov (United States)

Cooke, Cindy M; Shaw, George; Collins, Chris D

2004-12-01

Isoproturon and trifluralin are herbicides of contrasting chemical characters and modes of action. Standard batch sorption procedures were carried out to investigate the individual sorption behaviour of 14C-isoproturon and 14C-trifluralin in five agricultural soils (1.8-4.2% OC), and the soil solid-liquid partition coefficients (Kd values) were determined. Trifluralin exhibited strong partitioning to the soil solid phase (Kd range 106-294) and low desorption potential, thus should not pose a threat to sensitive waters via leaching, although particle erosion and preferential flow pathways may facilitate transport. For isoproturon, soil adsorption was low (Kd range 1.96-5.75) and desorption was high, suggesting a high leaching potential, consistent with isoproturon being the most frequently found pesticide in UK surface waters. Soil partitioning was directly related to soil organic carbon (OC) content. Accumulation isotherms were modelled using a dual-phase adsorption model to estimate adsorption and desorption rate coefficients. Associations between herbicides and soil humic substances were also shown using gel filtration chromatography.

Numerical approach for enhanced oil recovery with surfactant flooding

Directory of Open Access Journals (Sweden)

Sadegh Keshtkar

2016-03-01

Full Text Available The remained oil in the reservoir after conventional water-flooding processes, forms a dispersed phase in the form of oil drops which is trapped by capillary forces and is almost about 70% of the original oil in the place (OOIP. To reduce oil residual saturation in laboratory experiments and field projects, surfactant flooding is effective via decreasing the interfacial tension mobility ratio between oil and water phases. Estimation of the role of design variables, like chemical concentrations, partition coefficient and injection rate in different performance quantities, considering a heterogeneous and multiphase oil reservoir is a critical stage for optimal design. Increasing demand for oil production from water-flooded reservoirs has caused an increasing interest in surfactant-polymer (SP and alkali-surfactant-polymer (ASP. Modeling minimizes the risk of high cost of chemicals by improving our insight of process. In the present paper, a surfactant compositional flood model for a three-component (water, petroleum and surfactant, two phase (aqueous and oleic system is studied. A homogeneous, two-dimensional, isothermal reservoir with no free gas or alkali is assumed. The governing equations are in three categories: the continuity equations for the transport of each component, Darcy's equation for the transport of each phase and other auxiliary equations. The equations are solved by finite-differences using a procedure implicit in pressure and explicit in saturation. The validation of the model is achieved through comparing the modeling results with CMG simulators and Buckley–Leverett theory. The results of modeling showed good agreement with CMG results, and the comparison with Buckley–Leverett theory is explained according to different assumptions. After validation of the model, in order to investigate sensitivity analysis, the effects of system variables (partition coefficient, surface tension, oil viscosity and surface injection

Heavy metal partitioning of suspended particulate matter-water and sediment-water in the Yangtze Estuary.

Science.gov (United States)

Feng, Chenghong; Guo, Xiaoyu; Yin, Su; Tian, Chenhao; Li, Yangyang; Shen, Zhenyao

2017-10-01

The partitioning of ten heavy metals (As, Cd, Co, Cr, Cu, Hg, Ni, Pb, Sb, and Zn) between the water, suspended particulate matter (SPM), and sediments in seven channel sections during three hydrologic seasons in the Yangtze Estuary was comprehensively investigated. Special attention was paid to the role of tides, influential factors (concentrations of SPM and dissolved organic carbon, and particle size), and heavy metal speciation. The SPM-water and sediment-water partition coefficients (K p ) of the heavy metals exhibited similar changes along the channel sections, though the former were larger throughout the estuary. Because of the higher salinity, the K p values of most of the metals were higher in the north branch than in the south branch. The K p values of Cd, Co, and As generally decreased from the wet season to the dry season. Both the diagonal line method and paired samples t-test showed that no specific phase transfer of heavy metals existed during the flood and ebb tides, but the sediment-water K p was more concentrated for the diagonal line method, owing to the relatively smaller tidal influences on the sediment. The partition coefficients (especially the K p for SPM-water) had negative correlations with the dissolved organic carbon (DOC) but positive correlations were noted with the particle size for most of the heavy metals in sediment. Two types of significant correlations were observed between K p and metal speciation (i.e., exchangeable, carbonate, reducible, organic, and residual fractions), which can be used to identify the dominant phase-partition mechanisms (e.g., adsorption or desorption) of heavy metals. Copyright © 2017 Elsevier Ltd. All rights reserved.

Sediment pore water distribution coefficients of PCB congeners in enriched black carbon sediment

International Nuclear Information System (INIS)

Martinez, Andres; O'Sullivan, Colin; Reible, Danny; Hornbuckle, Keri C.

2013-01-01

More than 2300 sediment pore water distribution coefficients (K PCBids ) of 93 polychlorinated biphenyls (PCBs) were measured and modeled from sediments from Indiana Harbor and Ship Canal. K PCBids were calculated from previously reported bulk sediment values and newly analyzed pore water. PCBs in pore waters were measured using SPME PDMS-fiber and ∑PCB ranged from 41 to 1500 ng L −1 . The resulting K PCBids were ∼1 log unit lower in comparison to other reported values. A simple model for the K PCBid consisted of the product of the organic carbon fraction and the octanol–water partition coefficient and provided an excellent prediction for the measured values, with a mean square error of 0.09 ± 0.06. Although black carbon content is very high in these sediments and was expected to play an important role in the distribution of PCBs, no improvement was obtained when a two-carbon model was used. -- Highlights: •PCB sediment-pore water distribution coefficients were measured and modeled. •Distribution coefficients were lower in comparison to other reported values. •Organic carbon fraction times the K OW yielded the best prediction model. •The incorporation of black carbon into a model did not improve the results. -- The organic carbon fraction times the octanol–water partition coefficient yielded the best prediction model for the sediment pore water distribution coefficient of PCBs

Bioavailability of chemically-dispersed crude oil

International Nuclear Information System (INIS)

Harris, B.C.; Bonner, J.S.; McDonald, T.J.; Fuller, C.B.; Page, C.A.; Dimitriou-Christidis, P.; Sterling, M.C.; Autenrieth, R.L.

2002-01-01

Oil spills can be treated with surfactant compounds to disperse them. This method enables the hydrophobic compounds to overcome their repulsion for water, enter the water phase and be diluted. Once in the water, the biodegradation fraction of the oil biodegrades over time and the residual fraction is deposited over a large area. One major issue which is not fully understood is whether oil compounds pass through the water phase to free floating cells or directly enter oil-attached microbial cells from the oil particle. In this study, crude oil was placed in a swirling flask with Corpus Christi Bay water and was then chemically dispersed with Corexit 9500. The biodegradation was then monitored and assessed. First order rate coefficients were determined based on the disappearance of specific compounds. The rate coefficients for total target PAHs were consistent for all tests. Napthalene, phenanthrene, dibenzothiophene and their alkylated homologs were among the target compounds. The trend was also observed for total target analytes and for total target saturates. The results indicate that the biodegradation rate coefficient was not dependent on the bulk concentration of oil in the water column. It was concluded that biodegradation rates was controlled by partitioning of the compounds between the two phases, and other factors such as particle size distribution and the capability of the microbial culture, temperature and nutrients. 13 refs., 1 tab., 6 figs

Absorption of water and lubricating oils into porous nylon

Science.gov (United States)

Bertrand, P. A.

1995-01-01

Oil and water absorption from air into sintered porous nylon can be described by infiltration into the pores of the material. This process can be modeled by a diffusion-like mechanism. For water absorption, we find a formal diffusion coefficient of 1.5 x 10(exp -4)sq cm/min when the nylon is initially dry. The diffusion coefficient is 4 x 10(exp -6)sq cm/min when the nylon is oil-impregnated prior to air exposure. In a 52% RH atmosphere, dry nylon absorbs 3% w/w water, and oil-impregnated nylon absorbs 0.6% w/w water. For oil absorption there are three steps: (1) surface absorption and infiltration into (2) larger and (3) smaller pores. Surface absorption is too fast to be measured in these experiments. The diffusion coefficient for the second step is 6 x 10(exp -4)sq cm/min for SRG-60 oil into dry nylon and 4 x 10(exp -4)sq cm/min for air-equilibrated nylon. The diffusion coefficient for the third step is about 1 x 10(exp -6)sq cm/min for both cases. The total amount of oil absorbed is 31% w/w. The interaction between water and nylon is not as strong as that between water and cotton-phenolic: oil can replace water, and only a small amount of water can enter previously oil-impregnated nylon.

Determination of solid-liquid partition coefficients (K{sub d}) for the herbicides inspiration and trifluralin in five UK agricultural soils

Energy Technology Data Exchange (ETDEWEB)

Cooke, Cindy M. [Department of Environmental Science and Technology, Faculty of Life Sciences, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY (United Kingdom)]. E-mail: cindy.cooke@imperial.ac.uk; Shaw, George [Department of Environmental Science and Technology, Faculty of Life Sciences, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY (United Kingdom); Collins, Chris D. [Department of Environmental Science and Technology, Faculty of Life Sciences, Imperial College London, Silwood Park Campus, Ascot, Berkshire SL5 7PY (United Kingdom)

2004-12-01

Isoproturon and trifluralin are herbicides of contrasting chemical characters and modes of action. Standard batch sorption procedures were carried out to investigate the individual sorption behaviour of {sup 14}C-isoproturon and {sup 14}C-trifluralin in five agricultural soils (1.8-4.2% OC), and the soil solid-liquid partition coefficients (K{sub d} values) were determined. Trifluralin exhibited strong partitioning to the soil solid phase (K{sub d} range 106-294) and low desorption potential, thus should not pose a threat to sensitive waters via leaching, although particle erosion and preferential flow pathways may facilitate transport. For isoproturon, soil adsorption was low (K{sub d} range 1.96-5.75) and desorption was high, suggesting a high leaching potential, consistent with isoproturon being the most frequently found pesticide in UK surface waters. Soil partitioning was directly related to soil organic carbon (OC) content. Accumulation isotherms were modelled using a dual-phase adsorption model to estimate adsorption and desorption rate coefficients. Associations between herbicides and soil humic substances were also shown using gel filtration chromatography. - Capsule: Herbicide soil sorption described by a dual-phase adsorption model reflected soil partitioning, as influenced by soil OC and humic substances.

The evaluation of the equilibrium partitioning method using sensitivity distributions of species in water and soil or sediment

NARCIS (Netherlands)

Beelen P van; Verbruggen EMJ; Peijnenburg WJGM; ECO

2002-01-01

The equilibrium partitioning method (EqP-method) can be used to derive environmental quality standards (like the Maximum Permissible Concentration or the intervention value) for soil or sediment, from aquatic toxicity data and a soil/water or sediment/water partitioning coefficient. The validity of

Determination of the tissue-to-blood partition coefficient for 131iodo-antipyrine in human subcutaneous adipose tissue

DEFF Research Database (Denmark)

Jelnes, R; Astrup, A

1985-01-01

131Iodo-antipyrine (131I-AP) is commonly used for blood flow measurements in adipose tissue. These estimations have been based on the assumption of the tissue-to-blood partition coefficient being 1 ml g-1. No exact determination of the tissue-to-blood partition coefficient for 131I-AP in adipose...... tissue has been carried out. In the present study a partition coefficient of 1.12 +/- 0.06 (mean +/- S.D.) for 131I-AP in adipose tissue has been determined based on the partition coefficient for 131I-AP between lipid-saline (1.24 ml g-1), red blood cells-plasma (0.64 ml g-1), protein-saline (0.19 ml g-1...

Partitioning of semi-soluble organic compounds between the water phase and oil droplets in produced water

Energy Technology Data Exchange (ETDEWEB)

Faksness, Liv-Guri; Grini, Per Gerhard; Daling, Per S

2004-04-01

When selecting produced water treatment technologies, one should focus on reducing the major contributors to the total environmental impact. These are dispersed oil and semi-soluble hydrocarbons, alkylated phenols, and added chemicals. Experiments with produced water have been performed offshore on the Statoil operated platforms Gullfaks C and Statfjord B. These experiments were designed to find how much of the environmentally relevant compounds were dissolved in the water phase and not associated to the dispersed oil in the produced water. Results show that the distribution between the dispersed oil and the water phase varies highly for the different components groups. For example the concentration of PAHs and the C6-C9 alkylated phenols is strongly correlated to the content of dispersed oil. Therefore, the technologies enhancing the removal of dispersed oil have a higher potential for reducing the environmental impact of the produced water than previously considered.

Partitioning of semi-soluble organic compounds between the water phase and oil droplets in produced water

International Nuclear Information System (INIS)

Faksness, Liv-Guri; Grini, Per Gerhard; Daling, Per S.

2004-01-01

When selecting produced water treatment technologies, one should focus on reducing the major contributors to the total environmental impact. These are dispersed oil and semi-soluble hydrocarbons, alkylated phenols, and added chemicals. Experiments with produced water have been performed offshore on the Statoil operated platforms Gullfaks C and Statfjord B. These experiments were designed to find how much of the environmentally relevant compounds were dissolved in the water phase and not associated to the dispersed oil in the produced water. Results show that the distribution between the dispersed oil and the water phase varies highly for the different components groups. For example the concentration of PAHs and the C6-C9 alkylated phenols is strongly correlated to the content of dispersed oil. Therefore, the technologies enhancing the removal of dispersed oil have a higher potential for reducing the environmental impact of the produced water than previously considered

Determination of partition coefficients using 1 H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

Science.gov (United States)

Soulsby, David; Chica, Jeryl A M

2017-08-01

We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using 1 H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software. From these amplitudes, log P and log D 7.4 values can be calculated directly. Phase, baseline and internal standard issues, which can be problematic when Fourier transformed data are used, are unimportant when using time domain data. Furthermore, analytes can contain impurities because only a single resonance is examined and need not be UV active. Using this approach, we examined a variety of pharmaceutically relevant compounds and determined partition coefficients that are in excellent agreement with literature values. To demonstrate the utility of this approach, we also examined salicylic acid in more detail demonstrating an aggregation effect as a function of sample loading and partition coefficient behavior as a function of pH value. This method provides a valuable addition to the medicinal chemist toolbox for determining these important constants. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

[Application of reversed-phase ion-pair chromatography for universal estimation of octanol-water partition coefficients of acid, basic and amphoteric drugs].

Science.gov (United States)

Zhu, Hui; Yang, Ri-Fang; Yun, Liu-Hong; Jiang, Yu; Li, Jin

2009-09-01

This paper is to establish a reversed-phase ion-pair chromatography (RP-IPC) method for universal estimation of the octanol/water partition coefficients (logP) of a wide range of structurally diverse compounds including acidic, basic, neutral and amphoteric species. The retention factors corresponding to 100% water (logk(w)) were derived from the linear part of the logk'/phi relationship, using at least four isocratic logk' values containing different organic compositions. The logk(w) parameters obtained were close to the corresponding logP values obtained with the standard "shake flask" methods. The mean deviation for test drugs is 0.31. RP-IPC with trifluoroacetic acid as non classic ion-pair agents can be applicable to determine the logP values for a variety of drug-like molecules with increased accuracy.

Measured and numerically partitioned phytoplankton spectral absorption coefficients in inland waters

NARCIS (Netherlands)

Zhang, Y.; Liu, M.; Van Dijk, M.A.; Zhu, G.; Gong, Z.; Li, Y.M.; Qin, B.

2009-01-01

Total particulate, tripton and phytoplankton absorption coefficients were measured for eutrophic (Lake Taihu), meso-eutrophic (Lake Tianmuhu) and mesotrophic waters (the Three Gorges Reservoir) in China using the quantitative filter technique. Meanwhile, tripton and phytoplankton absorption

Field determination and QSPR prediction of equilibrium-status soil/vegetation partition coefficient of PCDD/Fs.

Science.gov (United States)

Li, Li; Wang, Qiang; Qiu, Xinghua; Dong, Yian; Jia, Shenglan; Hu, Jianxin

2014-07-15

Characterizing pseudo equilibrium-status soil/vegetation partition coefficient KSV, the quotient of respective concentrations in soil and vegetation of a certain substance at remote background areas, is essential in ecological risk assessment, however few previous attempts have been made for field determination and developing validated and reproducible structure-based estimates. In this study, KSV was calculated based on measurements of seventeen 2,3,7,8-substituted PCDD/F congeners in soil and moss (Dicranum angustum), and rouzi grass (Thylacospermum caespitosum) of two background sites, Ny-Ålesund of the Arctic and Zhangmu-Nyalam region of the Tibet Plateau, respectively. By both fugacity modeling and stepwise regression of field data, the air-water partition coefficient (KAW) and aqueous solubility (SW) were identified as the influential physicochemical properties. Furthermore, validated quantitative structure-property relationship (QSPR) model was developed to extrapolate the KSV prediction to all 210 PCDD/F congeners. Molecular polarizability, molecular size and molecular energy demonstrated leading effects on KSV. Copyright © 2014 Elsevier B.V. All rights reserved.

Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals

DEFF Research Database (Denmark)

Franco, Antonio; Trapp, Stefan

2008-01-01

The sorption of organic electrolytes to soil was investigated. A dataset consisting of 164 electrolytes, composed of 93 acids, 65 bases, and six amphoters, was collected from literature and databases. The partition coefficient log KOW of the neutral molecule and the dissociation constant pKa were...... calculated by the software ACD/Labs®. The Henderson-Hasselbalch equation was applied to calculate dissociation. Regressions were developed to predict separately for the neutral and the ionic molecule species the distribution coefficient (Kd) normalized to organic carbon (KOC) from log KOW and pKa. The log...... KOC of strong acids (pKa correlated to these parameters. The regressions derived for weak acids and bases (undissociated at environmental pH) were similar. The highest sorption was found for strong bases (pKa > 7.5), probably due to electrical interactions. Nonetheless, their log KOC...

Trophic magnification of PCBs and Its relationship to the octanol-water partition coefficient.

Science.gov (United States)

Walters, David M; Mills, Marc A; Cade, Brian S; Burkard, Lawrence P

2011-05-01

We investigated polychlorinated biphenyl (PCB) bioaccumulation relative to octanol-water partition coefficient (K(OW)) and organism trophic position (TP) at the Lake Hartwell Superfund site (South Carolina). We measured PCBs (127 congeners) and stable isotopes (δ¹⁵N) in sediment, organic matter, phytoplankton, zooplankton, macroinvertebrates, and fish. TP, as calculated from δ¹⁵N, was significantly, positively related to PCB concentrations, and food web trophic magnification factors (TMFs) ranged from 1.5-6.6 among congeners. TMFs of individual congeners increased strongly with log K(OW), as did the predictive power (r²) of individual TP-PCB regression models used to calculate TMFs. We developed log K(OW)-TMF models for eight food webs with vastly different environments (freshwater, marine, arctic, temperate) and species composition (cold- vs warmblooded consumers). The effect of K(OW) on congener TMFs varied strongly across food webs (model slopes 0.0-15.0) because the range of TMFs among studies was also highly variable. We standardized TMFs within studies to mean = 0, standard deviation (SD) = 1 to normalize for scale differences and found a remarkably consistent K(OW) effect on TMFs (no difference in model slopes among food webs). Our findings underscore the importance of hydrophobicity (as characterized by K(OW)) in regulating bioaccumulation of recalcitrant compounds in aquatic systems, and demonstrate that relationships between chemical K(OW) and bioaccumulation from field studies are more generalized than previously recognized.

Temperature dependencies of Henry's law constants and octanol/water partition coefficients for key plant volatile monoterpenoids.

Science.gov (United States)

Copolovici, Lucian O; Niinemets, Ulo

2005-12-01

To model the emission dynamics and changes in fractional composition of monoterpenoids from plant leaves, temperature dependencies of equilibrium coefficients must be known. Henry's law constants (H(pc), Pa m3 mol(-1) and octanol/water partition coefficients (K(OW), mol mol(-1)) were determined for 10 important plant monoterpenes at physiological temperature ranges (25-50 degrees C for H(pc) and 20-50 degrees C for K(OW)). A standard EPICS procedure was established to determine H(pc) and a shake flask method was used for the measurements of K(OW). The enthalpy of volatilization (deltaH(vol)) varied from 18.0 to 44.3 kJ mol(-1) among the monoterpenes, corresponding to a range of temperature-dependent increase in H(pc) between 1.3- and 1.8-fold per 10 degrees C rise in temperature. The enthalpy of water-octanol phase change varied from -11.0 to -23.8 kJ mol(-1), corresponding to a decrease of K(OW) between 1.15- and 1.32-fold per 10 degrees C increase in temperature. Correlations among physico-chemical characteristics of a wide range of monoterpenes were analyzed to seek the ways of derivation of H(pc) and K(OW) values from other monoterpene physico-chemical characteristics. H(pc) was strongly correlated with monoterpene saturated vapor pressure (P(v)), and for lipophilic monoterpenes, deltaH(vol) scaled positively with the enthalpy of vaporization that characterizes the temperature dependence of P(v) Thus, P(v) versus temperature relations may be employed to derive the temperature relations of H(pc) for these monoterpenes. These data collectively indicate that monoterpene differences in H(pc) and K(OW) temperature relations can importantly modify monoterpene emissions from and deposition on plant leaves.

Reduction of benzene and naphthalene mass transfer from crude oils by aging-induced interfacial films.

Science.gov (United States)

Ghoshal, Subhasis; Pasion, Catherine; Alshafie, Mohammed

2004-04-01

Semi-rigid films or skins form at the interface of crude oil and water as a result of the accumulation of asphaltene and resin fractions when the water-immiscible crude oil is contacted with water for a period of time or "aged". The time varying patterns of area-independent mass transfer coefficients of two compounds, benzene and naphthalene, for dissolution from crude oil and gasoline were determined. Aqueous concentrations of the compounds were measured in the eluent from flow-through reactors, where a nondispersed oil phase and constant oil-water interfacial area were maintained. For Brent Blend crude oil and for gasoline amended with asphaltenes and resins, a rapid decrease in both benzene and naphthalene mass transfer coefficients over the first few days of aging was observed. The mass transfer coefficients of the two target solutes were reduced by up to 80% over 35 d although the equilibrium partition coefficients were unchanged. Aging of gasoline, which has negligible amounts of asphaltene and resin, did not result in a change in the solute mass transfer coefficients. The study demonstrates that formation of crude oil-water interfacial films comprised of asphaltenes and resins contribute to time-dependent decreases in rates of release of environmentally relevant solutes from crude oils and may contribute to the persistence of such solutes at crude oil-contaminated sites. It is estimated that the interfacial film has an extremely low film mass transfer coefficient in the range of 10(-6) cm/min.

Rapid analysis of dissolved methane, ethylene, acetylene and ethane using partition coefficients and headspace-gas chromatography.

Science.gov (United States)

Lomond, Jasmine S; Tong, Anthony Z

2011-01-01

Analysis of dissolved methane, ethylene, acetylene, and ethane in water is crucial in evaluating anaerobic activity and investigating the sources of hydrocarbon contamination in aquatic environments. A rapid chromatographic method based on phase equilibrium between water and its headspace is developed for these analytes. The new method requires minimal sample preparation and no special apparatus except those associated with gas chromatography. Instead of Henry's Law used in similar previous studies, partition coefficients are used for the first time to calculate concentrations of dissolved hydrocarbon gases, which considerably simplifies the calculation involved. Partition coefficients are determined to be 128, 27.9, 1.28, and 96.3 at 30°C for methane, ethylene, acetylene, and ethane, respectively. It was discovered that the volume ratio of gas-to-liquid phase is critical to the accuracy of the measurements. The method performance can be readily improved by reducing the volume ratio of the two phases. Method validation shows less than 6% variation in accuracy and precision except at low levels of methane where interferences occur in ambient air. Method detection limits are determined to be in the low ng/L range for all analytes. The performance of the method is further tested using environmental samples collected from various sites in Nova Scotia.

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method.

Science.gov (United States)

Dargó, Gergő; Boros, Krisztina; Péter, László; Malanga, Milo; Sohajda, Tamás; Szente, Lajos; Balogh, György T

2018-05-05

The present study was aimed to develop a medium-throughput screening technique for investigation of cyclodextrin (CD)-active pharmaceutical ingredient (API) complexes. Dual-phase potentiometric lipophilicity measurement, as gold standard technique, was combined with the partition coefficient method (plotting the reciprocal of partition coefficients of APIs as a function of CD concentration). A general equation was derived for determination of stability constants of 1:1 CD-API complexes (K 1:1,CD ) based on solely the changes of partition coefficients (logP o/w N -logP app N ), without measurement of the actual API concentrations. Experimentally determined logP value (-1.64) of 6-deoxy-6[(5/6)-fluoresceinylthioureido]-HPBCD (FITC-NH-HPBCD) was used to estimate the logP value (≈ -2.5 to -3) of (2-hydroxypropyl)-ß-cyclodextrin (HPBCD). The results suggested that the amount of HPBCD can be considered to be inconsequential in the octanol phase. The decrease of octanol volume due to the octanol-CD complexation was considered, thus a corrected octanol-water phase ratio was also introduced. The K 1:1,CD values obtained by this developed method showed a good accordance with the results from other orthogonal methods. Copyright © 2018 Elsevier B.V. All rights reserved.

Determination of partition coefficient and analysis of nitrophenols by three-phase liquid-phase microextraction coupled with capillary electrophoresis.

Science.gov (United States)

Sanagi, Mohd Marsin; Miskam, Mazidatulakmam; Wan Ibrahim, Wan Aini; Hermawan, Dadan; Aboul-Enein, Hassan Y

2010-07-01

A three-phase hollow fiber liquid-phase microextraction method coupled with CE was developed and used for the determination of partition coefficients and analysis of selected nitrophenols in water samples. The selected nitrophenols were extracted from 14 mL of aqueous solution (donor solution) with the pH adjusted to pH 3 into an organic phase (1-octanol) immobilized in the pores of the hollow fiber and finally backextracted into 40.0 microL of the acceptor phase (NaOH) at pH 12.0 located inside the lumen of the hollow fiber. The extractions were carried out under the following optimum conditions: donor solution, 0.05 M H(3)PO(4), pH 3.0; organic solvent, 1-octanol; acceptor solution, 40 microL of 0.1 M NaOH, pH 12.0; agitation rate, 1050 rpm; extraction time, 15 min. Under optimized conditions, the calibration curves for the analytes were linear in the range of 0.05-0.30 mg/L with r(2)>0.9900 and LODs were in the range of 0.01-0.04 mg/L with RSDs of 1.25-2.32%. Excellent enrichment factors of up to 398-folds were obtained. It was found that the partition coefficient (K(a/d)) values were high for 2-nitrophenol, 3-nitrophenol, 4-nitrophenol, 2,4-dinitrophenol and 2,6-dinitrophenol and that the individual partition coefficients (K(org/d) and K(a/org)) promoted efficient simultaneous extraction from the donor through the organic phase and further into the acceptor phase. The developed method was successfully applied for the analysis of water samples.

Alternative measures of lipophilicity: from octanol-water partitioning to IAM retention.

Science.gov (United States)

Giaginis, Costas; Tsantili-Kakoulidou, Anna

2008-08-01

This review describes lipophilicity parameters currently used in drug design and QSAR studies. After a short historical overview, the complex nature of lipophilicity as the outcome of polar/nonpolar inter- and intramolecular interactions is analysed and considered as the background for the discussion of the different lipophilicity descriptors. The first part focuses on octanol-water partitioning of neutral and ionisable compounds, evaluates the efficiency of predictions and provides a short description of the experimental methods for the determination of distribution coefficients. A next part is dedicated to reversed-phase chromatographic techniques, HPLC and TLC in lipophilicity assessment. The two methods are evaluated for their efficiency to simulate octanol-water and the progress achieved in the refinement of suitable chromatographic conditions, in particular in the field of HPLC, is outlined. Liposomes as direct models of biological membranes are examined and phospolipophilicity is compared to the traditional lipophilicity concept. Difficulties associated with liposome-water partitioning are discussed. The last part focuses on Immobilised Artificial Membrane (IAM) chromatography as an alternative which combines membrane simulation with rapid measurements. IAM chromatographic retention is compared to octanol-water and liposome-water partitioning as well as to reversed-phase retention and its potential to predict biopartitioning and biological activities is discussed.

Determination of reversed-phase high performance liquid chromatography based octanol-water partition coefficients for neutral and ionizable compounds: Methodology evaluation.

Science.gov (United States)

Liang, Chao; Qiao, Jun-Qin; Lian, Hong-Zhen

2017-12-15

Reversed-phase liquid chromatography (RPLC) based octanol-water partition coefficient (logP) or distribution coefficient (logD) determination methods were revisited and assessed comprehensively. Classic isocratic and some gradient RPLC methods were conducted and evaluated for neutral, weak acid and basic compounds. Different lipophilicity indexes in logP or logD determination were discussed in detail, including the retention factor logk w corresponding to neat water as mobile phase extrapolated via linear solvent strength (LSS) model from isocratic runs and calculated with software from gradient runs, the chromatographic hydrophobicity index (CHI), apparent gradient capacity factor (k g ') and gradient retention time (t g ). Among the lipophilicity indexes discussed, logk w from whether isocratic or gradient elution methods best correlated with logP or logD. Therefore logk w is recommended as the preferred lipophilicity index for logP or logD determination. logk w easily calculated from methanol gradient runs might be the main candidate to replace logk w calculated from classic isocratic run as the ideal lipophilicity index. These revisited RPLC methods were not applicable for strongly ionized compounds that are hardly ion-suppressed. A previously reported imperfect ion-pair RPLC method was attempted and further explored for studying distribution coefficients (logD) of sulfonic acids that totally ionized in the mobile phase. Notably, experimental logD values of sulfonic acids were given for the first time. The IP-RPLC method provided a distinct way to explore logD values of ionized compounds. Copyright © 2017 Elsevier B.V. All rights reserved.

Experimental determination of the partitioning coefficient of β-pinene oxidation products in SOAs.

Science.gov (United States)

Hohaus, Thorsten; Gensch, Iulia; Kimmel, Joel; Worsnop, Douglas R; Kiendler-Scharr, Astrid

2015-06-14

The composition of secondary organic aerosols (SOAs) formed by β-pinene ozonolysis was experimentally investigated in the Juelich aerosol chamber. Partitioning of oxidation products between gas and particles was measured through concurrent concentration measurements in both phases. Partitioning coefficients (Kp) of 2.23 × 10(-5) ± 3.20 × 10(-6) m(3) μg(-1) for nopinone, 4.86 × 10(-4) ± 1.80 × 10(-4) m(3) μg(-1) for apoverbenone, 6.84 × 10(-4) ± 1.52 × 10(-4) m(3) μg(-1) for oxonopinone and 2.00 × 10(-3) ± 1.13 × 10(-3) m(3) μg(-1) for hydroxynopinone were derived, showing higher values for more oxygenated species. The observed Kp values were compared with values predicted using two different semi-empirical approaches. Both methods led to an underestimation of the partitioning coefficients with systematic differences between the methods. Assuming that the deviation between the experiment and the model is due to non-ideality of the mixed solution in particles, activity coefficients of 4.82 × 10(-2) for nopinone, 2.17 × 10(-3) for apoverbenone, 3.09 × 10(-1) for oxonopinone and 7.74 × 10(-1) for hydroxynopinone would result using the vapour pressure estimation technique that leads to higher Kp. We discuss that such large non-ideality for nopinone could arise due to particle phase processes lowering the effective nopinone vapour pressure such as diol- or dimer formation. The observed high partitioning coefficients compared to modelled results imply an underestimation of SOA mass by applying equilibrium conditions.

Chromatographic retention prediction and octanol-water partition coefficient determination of monobasic weak acidic compounds in ion-suppression reversed-phase liquid chromatography using acids as ion-suppressors.

Science.gov (United States)

Ming, Xin; Han, Shu-ying; Qi, Zheng-chun; Sheng, Dong; Lian, Hong-zhen

2009-08-15

Although simple acids, replacing buffers, have been widely applied to suppress the ionization of weakly ionizable acidic analytes in reversed-phase liquid chromatography (RPLC), none of the previously reported works focused on the systematic studies about the retention behavior of the acidic solutes in this ion-suppression RPLC mode. The subject of this paper was therefore to investigate the retention behavior of monobasic weak acidic compounds using acetic, perchloric and phosphoric acids as the ion-suppressors. The apparent octanol-water partition coefficient (K" ow) was proposed to calibrate the octanol-water partition coefficient (K(ow)) of these weak acidic compounds, which resulted in a better linear correlation with log k(w), the logarithm of the hypothetical retention factor corresponding to neat aqueous fraction of hydroorganic mobile phase. This log K" ow-log k w linear correlation was successfully validated by the results of monocarboxylic acids and monohydrating phenols, and moreover by the results under diverse experimental conditions for the same solutes. This straightforward relationship not only can be used to effectively predict the retention values of weak acidic solutes combined with Snyder-Soczewinski equation, but also can offer a promising medium for directly measuring K(ow) data of these compounds via Collander equation. In addition, the influence of the different ion-suppressors on the retention of weak acidic compounds was also compared in this RPLC mode.

Partition coefficients of methylated DNA bases obtained from free energy calculations with molecular electron density derived atomic charges.

Science.gov (United States)

Lara, A; Riquelme, M; Vöhringer-Martinez, E

2018-05-11

Partition coefficients serve in various areas as pharmacology and environmental sciences to predict the hydrophobicity of different substances. Recently, they have also been used to address the accuracy of force fields for various organic compounds and specifically the methylated DNA bases. In this study, atomic charges were derived by different partitioning methods (Hirshfeld and Minimal Basis Iterative Stockholder) directly from the electron density obtained by electronic structure calculations in a vacuum, with an implicit solvation model or with explicit solvation taking the dynamics of the solute and the solvent into account. To test the ability of these charges to describe electrostatic interactions in force fields for condensed phases, the original atomic charges of the AMBER99 force field were replaced with the new atomic charges and combined with different solvent models to obtain the hydration and chloroform solvation free energies by molecular dynamics simulations. Chloroform-water partition coefficients derived from the obtained free energies were compared to experimental and previously reported values obtained with the GAFF or the AMBER-99 force field. The results show that good agreement with experimental data is obtained when the polarization of the electron density by the solvent has been taken into account, and when the energy needed to polarize the electron density of the solute has been considered in the transfer free energy. These results were further confirmed by hydration free energies of polar and aromatic amino acid side chain analogs. Comparison of the two partitioning methods, Hirshfeld-I and Minimal Basis Iterative Stockholder (MBIS), revealed some deficiencies in the Hirshfeld-I method related to the unstable isolated anionic nitrogen pro-atom used in the method. Hydration free energies and partitioning coefficients obtained with atomic charges from the MBIS partitioning method accounting for polarization by the implicit solvation model

Octanol-air partition coefficients of polybrominated biphenyls.

Science.gov (United States)

Hongxia, Zhao; Jingwen, Chen; Xie, Quan; Baocheng, Qu; Xinmiao, Liang

2009-03-01

The octanol-air partition coefficients (K(OA)) for PBB15, PBB26, PBB31, PBB49, PBB103 and PBB153 were determined as a function of temperature using a gas chromatographic retention time technique with 1,1,1-trichloro-2,2-bis (4-chlorophenyl) ethane (p,p'-DDT) as a reference substance. The internal energies of phase change from octanol to air (Delta(OA)U) were calculated for the six compounds and were in the range from 74 to 116 kJ mol(-1). Simple regression equations of log K(OA) versus relative retention times (RRTs) on gas chromatography (GC), and log K(OA) versus molecular connectivity indexes (MCI) were obtained, for which the correlation coefficients (r(2)) were greater than 0.985 at 283.15K and 298.15K. Thus the K(OA) values of the remaining PBBs can be predicted by using their RRTs and MCI according to these relationships.

QSPR models for predicting generator-column-derived octanol/water and octanol/air partition coefficients of polychlorinated biphenyls.

Science.gov (United States)

Yuan, Jintao; Yu, Shuling; Zhang, Ting; Yuan, Xuejie; Cao, Yunyuan; Yu, Xingchen; Yang, Xuan; Yao, Wu

2016-06-01

Octanol/water (K(OW)) and octanol/air (K(OA)) partition coefficients are two important physicochemical properties of organic substances. In current practice, K(OW) and K(OA) values of some polychlorinated biphenyls (PCBs) are measured using generator column method. Quantitative structure-property relationship (QSPR) models can serve as a valuable alternative method of replacing or reducing experimental steps in the determination of K(OW) and K(OA). In this paper, two different methods, i.e., multiple linear regression based on dragon descriptors and hologram quantitative structure-activity relationship, were used to predict generator-column-derived log K(OW) and log K(OA) values of PCBs. The predictive ability of the developed models was validated using a test set, and the performances of all generated models were compared with those of three previously reported models. All results indicated that the proposed models were robust and satisfactory and can thus be used as alternative models for the rapid assessment of the K(OW) and K(OA) of PCBs. Copyright © 2016 Elsevier Inc. All rights reserved.

Determination of Partition Coefficients of Selected Model Migrants between Polyethylene and Polypropylene and Nanocomposite Polypropylene

Directory of Open Access Journals (Sweden)

Pablo Otero-Pazos

2016-01-01

Full Text Available Studies on nanoparticles have focused the attention of the researchers because they can produce nanocomposites that exhibit unexpected hybrid properties. Polymeric materials are commonly used in food packaging, but from the standpoint of food safety, one of the main concerns on the use of these materials is the potential migration of low molecular substances from the packaging into the food. The key parameters of this phenomenon are the diffusion and partition coefficients. Studies on migration from food packaging with nanomaterials are very scarce. This study is focused on the determination of partition coefficients of different model migrants between the low-density polyethylene (LDPE and polypropylene (PP and between LDPE and nanocomposite polypropylene (naPP. The results show that the incorporation of nanoparticles in polypropylene increases the mass transport of model migrants from LDPE to naPP. This quantity of migrants absorbed into PP and naPP depends partially on the nature of the polymer and slightly on the chemical features of the migrant. Relation (RPP/naPP between partition coefficient KLDPE/PP and partition coefficient KLDPE/naPP at 60°C and 80°C shows that only BHT at 60°C has a RPP/naPP less than 1. On the other hand, bisphenol A has the highest RPP/naPP with approximately 50 times more.

Determination of the pK values of 5-aminosalicylic acid and N-acetylaminosalicylic acid and comparison of the pH dependent lipid-water partition coefficients of sulphasalazine and its metabolites.

Science.gov (United States)

Allgayer, H; Sonnenbichler, J; Kruis, W; Paumgartner, G

1985-01-01

Sulphasalazine (SASP), used in the treatment of inflammatory bowel disease, is split into sulphapyridine (SP) and 5-aminosalicylic acid (5-ASA) in the colon. Lower plasma levels of SASP and 5-ASA as compared to those of SP may be due to different absorption rates from the colon because of different pK values and pH dependent lipid-water partition coefficients. In this study we determined the pK values of 5-ASA and its major metabolite, N-acetyl amino-salicylic acid (AcASA), by 13C-NMR spectroscopy and compared the pH dependent apparent benzene-water partition coefficients (Papp) of SASP, SP and 5-ASA with respect to their different plasma levels. The COOH group of 5-ASA had a pK value of 3.0, the -NH3+ group had 6.0, the -OH group 13.9; the -COOH group of AcASA had 2.7 and the -OH group 12.9; The Papp of SASP (0.042 +/- 0.004) and 5-ASA (0.059 +/- 0.01) were significantly lower than that of SP (0.092 +/- 0.03) (at pH 5.5).

A novel multiple headspace extraction gas chromatographic method for measuring the diffusion coefficient of methanol in water and in olive oil.

Science.gov (United States)

Zhang, Chun-Yun; Chai, Xin-Sheng

2015-03-13

A novel method for the determination of the diffusion coefficient (D) of methanol in water and olive oil has been developed. Based on multiple headspace extraction gas chromatography (MHE-GC), the methanol released from the liquid sample of interest in a closed sample vial was determined in a stepwise fashion. A theoretical model was derived to establish the relationship between the diffusion coefficient and the GC signals from MHE-GC measurements. The results showed that the present method has an excellent precision (RSDwater and olive oil, when compared with data reported in the literature. The present method is simple and practical and can be a valuable tool for the determination of the diffusion coefficient of volatile analyte(s) into food simulants from food and beverage packaging material, both in research studies and in actual applications. Copyright © 2015 Elsevier B.V. All rights reserved.

Influence of microorganism content in suspended particles on the particle–water partitioning of mercury in semi-enclosed coastal waters

International Nuclear Information System (INIS)

Jang, Jiyi; Kim, Hyunji; Han, Seunghee

2014-01-01

It is known that particle scavenging of mercury (Hg) can be affected by the abundance of particulate organic matter in coastal waters. However, the role of living organic particles in Hg scavenging is not yet completely understood. In this study, we hypothesized that an abundance of living organic particles (i.e., phytoplankton and bacteria) would influence the particle–water partitioning of Hg in coastal waters. Surface seawater samples were collected from eight stations in Gwangyang Bay, Korea, in three seasons (November 2009, April 2010, and October 2010) for the determination of concentrations of suspended particulate matter (including chlorophyll-a and bacteria), and Hg in unfiltered and filtered waters. We found that more Hg partitioned toward particulate matter when phytoplankton biomass, indicated from the chlorophyll-a concentration in a particle, was higher. In the low algal season, when [chlorophyll-a] −1 , the bacterial number, instead of chlorophyll-a concentration in particle, showed a positive correlation with the particle–water partition coefficient of Hg. Overall, microbial abundance seems to play a critical role in particle scavenging of Hg in coastal water. Taking this result in light of Hg in pristine coastal zones, we predict that increases in algal biomass amplify the potential for algae to transfer Hg to marine food chains. - Highlights: • Abundance of phytoplankton and bacteria influenced particle–water partitioning of Hg. • More Hg partitioned toward particles when microorganism biomass in particle is large. • Increases of algal biomass may enhance Hg bioaccumulation in coastal ecosystem

Influence of microorganism content in suspended particles on the particle–water partitioning of mercury in semi-enclosed coastal waters

Energy Technology Data Exchange (ETDEWEB)

Jang, Jiyi [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju 500-712 (Korea, Republic of); Global Bioresources Research Center, Korea Institute of Ocean Science and Technology (KIOST), Ansan 426-744 (Korea, Republic of); Kim, Hyunji [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju 500-712 (Korea, Republic of); Han, Seunghee, E-mail: shan@gist.ac.kr [School of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju 500-712 (Korea, Republic of)

2014-02-01

It is known that particle scavenging of mercury (Hg) can be affected by the abundance of particulate organic matter in coastal waters. However, the role of living organic particles in Hg scavenging is not yet completely understood. In this study, we hypothesized that an abundance of living organic particles (i.e., phytoplankton and bacteria) would influence the particle–water partitioning of Hg in coastal waters. Surface seawater samples were collected from eight stations in Gwangyang Bay, Korea, in three seasons (November 2009, April 2010, and October 2010) for the determination of concentrations of suspended particulate matter (including chlorophyll-a and bacteria), and Hg in unfiltered and filtered waters. We found that more Hg partitioned toward particulate matter when phytoplankton biomass, indicated from the chlorophyll-a concentration in a particle, was higher. In the low algal season, when [chlorophyll-a] < 0.6 μg L{sup −1}, the bacterial number, instead of chlorophyll-a concentration in particle, showed a positive correlation with the particle–water partition coefficient of Hg. Overall, microbial abundance seems to play a critical role in particle scavenging of Hg in coastal water. Taking this result in light of Hg in pristine coastal zones, we predict that increases in algal biomass amplify the potential for algae to transfer Hg to marine food chains. - Highlights: • Abundance of phytoplankton and bacteria influenced particle–water partitioning of Hg. • More Hg partitioned toward particles when microorganism biomass in particle is large. • Increases of algal biomass may enhance Hg bioaccumulation in coastal ecosystem.

The complex formation-partition and partition-association models of solvent extraction of ions

International Nuclear Information System (INIS)

Siekierski, S.

1976-01-01

Two models of the extraction process have been proposed. In the first model it is assumed that the partitioning neutral species is at first formed in the aqueous phase and then transferred into the organic phase. The second model is based on the assumption that equivalent amounts of cations are at first transferred from the aqueous into the organic phase and then associated to form a neutral molecule. The role of the solubility parameter in extraction and the relation between the solubility of liquid organic substances in water and the partition of complexes have been discussed. The extraction of simple complexes and complexes with organic ligands has been discussed using the first model. Partition coefficients have been calculated theoretically and compared with experimental values in some very simple cases. The extraction of ion pairs has been discussed using the partition-association model and the concept of single-ion partition coefficients. (author)

Removal of dissolved organic carbon by aquifer material: Correlations between column parameters, sorption isotherms and octanol-water partition coefficient.

Science.gov (United States)

Pradhan, Snigdhendubala; Boernick, Hilmar; Kumar, Pradeep; Mehrotra, Indu

2016-07-15

The correlation between octanol-water partition coefficient (KOW) and the transport of aqueous samples containing single organic compound is well documented. The concept of the KOW of river water containing the mixture of organics was evolved by Pradhan et al. (2015). The present study aims at determining the KOW and sorption parameters of synthetic aqueous samples and river water to finding out the correlation, if any. The laboratory scale columns packed with aquifer materials were fed with synthetic and river water samples. Under the operating conditions, the compounds in the samples did not separate, and all the samples that contain more than one organic compound yielded a single breakthrough curve. Breakthrough curves simulated from sorption isotherms were compared with those from the column runs. The sorption parameters such as retardation factor (Rf), height of mass transfer zone (HMTZ), rate of mass transfer zone (RMTZ), breakpoint column capacity (qb) and maximum column capacity (qx) estimated from column runs, sorption isotherms and models developed by Yoon-Nelson, Bohart-Adam and Thomas were in agreement. The empirical correlations were found between the KOW and sorption parameters. The transport of the organics measured as dissolved organic carbon (DOC) through the aquifer can be predicted from the KOW of the river water and other water samples. The novelty of the study is to measure KOW and to envisage the fate of the DOC of the river water, particularly during riverbank filtration. Statistical analysis of the results revealed a fair agreement between the observed and computed values. Copyright © 2016 Elsevier Ltd. All rights reserved.

Use of a Combined Technology of Ultrasonication, Three-Phase Partitioning, and Aqueous Enzymatic Oil Extraction for the Extraction of Oil from Spirogyra sp.

Directory of Open Access Journals (Sweden)

Adisheshu Reddy

2014-01-01

Full Text Available Algal oil from Spirogyra sp. was extracted using a combined technology of ultrasonication, three-phase partitioning, and aqueous enzymatic oil extraction. Ultrasonication was done to rupture the cell wall and papain was used for an easier release of the trapped oil. The salt concentration for three-phase partitioning, preincubation period with (or without the protease, and its operational temperature were optimized for a maximum possible yield of the oil and the effect of ultrasonication, and three-phase partitioning with (or without the protease were studied. It was found that under optimized conditions at 50% ammonium sulphate concentration using tert-butanol (in 1 : 1, v/v ratio a presonicated and papain treated algal suspension could produce 24% (w/w, dry weight oil within few hours which was ten times higher as compared to the oil obtained by Soxhlet extraction using hexane and two times higher than the oil obtained without using the protease.

Evapotranspiration and crop coefficient of oil palm (Elaeis guineensis Jacq.) on the main nursery in a greenhouse

Science.gov (United States)

Sigalingging, R.; Sumono; Rahmansyah, N.

2018-02-01

The estimation of crop water requirement is an important part of oil palm plantation because fruit yield of oil palm can be affected by water stress. Evapotranspiration and crop coefficient of oil palm using Tenera variety at 7-12 months old was determined. Soil texture was sandy loam with 73.8 % sand, 10.8 % silt, 15.77 % clay and 1.41 % organic matter. The results showed that the oil palm getting older decreased significantly in bulk density, particle density and porosity of soil caused the root of oil palm enlarged (19.42 g to 53.37 g). This was indicated by increased the dry root weight. On the other hand, the value of evapotranspiration and crop coefficient increased significantly, that was 1.85 to 2.00 mm/day and 0.8 to 0.87 respectively.

A layer model of ethanol partitioning into lipid membranes.

Science.gov (United States)

Nizza, David T; Gawrisch, Klaus

2009-06-01

The effect of membrane composition on ethanol partitioning into lipid bilayers was assessed by headspace gas chromatography. A series of model membranes with different compositions have been investigated. Membranes were exposed to a physiological ethanol concentration of 20 mmol/l. The concentration of membranes was 20 wt% which roughly corresponds to values found in tissue. Partitioning depended on the chemical nature of polar groups at the lipid/water interface. Compared to phosphatidylcholine, lipids with headgroups containing phosphatidylglycerol, phosphatidylserine, and sphingomyelin showed enhanced partitioning while headgroups containing phosphatidylethanolamine resulted in a lower partition coefficient. The molar partition coefficient was independent of a membrane's hydrophobic volume. This observation is in agreement with our previously published NMR results which showed that ethanol resides almost exclusively within the membrane/water interface. At an ethanol concentration of 20 mmol/l in water, ethanol concentrations at the lipid/water interface are in the range from 30-15 mmol/l, corresponding to one ethanol molecule per 100-200 lipids.

Confocal Raman Microscopy for in Situ Measurement of Phospholipid-Water Partitioning into Model Phospholipid Bilayers within Individual Chromatographic Particles.

Science.gov (United States)

Kitt, Jay P; Bryce, David A; Minteer, Shelley D; Harris, Joel M

2018-06-05

The phospholipid-water partition coefficient is a commonly measured parameter that correlates with drug efficacy, small-molecule toxicity, and accumulation of molecules in biological systems in the environment. Despite the utility of this parameter, methods for measuring phospholipid-water partition coefficients are limited. This is due to the difficulty of making quantitative measurements in vesicle membranes or supported phospholipid bilayers, both of which are small-volume phases that challenge the sensitivity of many analytical techniques. In this work, we employ in situ confocal Raman microscopy to probe the partitioning of a model membrane-active compound, 2-(4-isobutylphenyl) propionic acid or ibuprofen, into both hybrid- and supported-phospholipid bilayers deposited on the pore walls of individual chromatographic particles. The large surface-area-to-volume ratio of chromatographic silica allows interrogation of a significant lipid bilayer area within a very small volume. The local phospholipid concentration within a confocal probe volume inside the particle can be as high as 0.5 M, which overcomes the sensitivity limitations of making measurements in the limited membrane areas of single vesicles or planar supported bilayers. Quantitative determination of ibuprofen partitioning is achieved by using the phospholipid acyl-chains of the within-particle bilayer as an internal standard. This approach is tested for measurements of pH-dependent partitioning of ibuprofen into both hybrid-lipid and supported-lipid bilayers within silica particles, and the results are compared with octanol-water partitioning and with partitioning into individual optically trapped phospholipid vesicle membranes. Additionally, the impact of ibuprofen partitioning on bilayer structure is evaluated for both within-particle model membranes and compared with the structural impacts of partitioning into vesicle lipid bilayers.

Effects of chain length, chlorination degree, and structure on the octanol-water partition coefficients of polychlorinated n-alkanes.

Science.gov (United States)

Hilger, Bettina; Fromme, Hermann; Völkel, Wolfgang; Coelhan, Mehmet

2011-04-01

Log octanol-water partition coefficients (log Kow) of 40 synthesized polychlorinated n-alkanes (PCAs) with different chlorination degrees were determined using reversed-phase high performance liquid chromatography (RP-HPLC). In addition, log Kow values of a technical mixture namely Cereclor 63L as well as 15 individual in house synthesized C10, C11, and C12 chloroalkanes with known chlorine positions were estimated. Based on these results, the effects of chain length, chlorination degree, and structure were explored. The estimated log Kow values ranged from 4.10 (polychlorinated n-decanes with 50.2% chlorine content) to 11.34 (polychlorinated n-octacosanes with 54.8% chlorine content) for PCAs and from 3.82 (1,2,5,6,9,10-hexachlorodecane) to 7.75 (1,1,1,3,9,11,11,11-octachlorododecane) for the individual chloroalkanes studied. The results showed that log Kow value was influenced linearly at a given chlorine content by chain length, while a polynominal effect was observed in dependence on the chlorination degree of an alkane chain. Chlorine substitution pattern influenced markedly the log Kow value of chloroalkanes.

1D Simulations for Microbial Enhanced Oil Recovery with Metabolite Partitioning

DEFF Research Database (Denmark)

Nielsen, Sidsel Marie; Shapiro, Alexander; Michelsen, Michael Locht

2010-01-01

We have developed a mathematical model describing the process of microbial enhanced oil recovery (MEOR). The one-dimensional isothermal model comprises displacement of oil bywater containing bacteria and substrate for their feeding. The bacterial products are both bacteria andmetabolites....... The characteristics for the water phase saturation profiles and the oil recovery curves are elucidated. However, the effect from the surfactant is not necessarily restricted to influence only interfacial tension, but it can also be an approach for changing, e.g., wettability. The distribution coefficient determines...... the time lag, until residual oil mobilization is initialized. It has also been found that the final recovery depends on the distance from the inlet before the surfactant effect takes place. The surfactant effect position is sensitive to changes in maximum growth rate, and injection concentrations...

Absorption dynamics of organic chemical transport across trout gills as related to octanol-water partition coefficient

International Nuclear Information System (INIS)

McKim, J.; Schmieder, P.; Veith, G.

1985-01-01

An in vivo fish preparation was used that allowed a direct measure of the transport rates of 14 different organic chemicals across the gills of rainbow trout (Salmo gairdneri). The chemicals, all C14 labeled, were selected from five classes, encompassing a range of octanol-water partition coefficient (log P) values, from 0.23 (ethyl formate) to 7.5 (mirex). The uptake efficiency (extraction efficiency) of each chemical was determined by monitoring the inspired and expired water of trout exposed to each chemical over an exposure period of 1 to 6 hr. The mean gill extraction efficiency for all chemicals tested varied from a low of 7% to a high of 60%, extracted in a single pall of the chemical across the gills. The extraction efficiency of chemicals with log P or 1 or less were low and showed no relationship to log P. These low extraction efficiencies seen at log P of 1 and below with molecular weights below 100 were indicative of aqueous pore transport. The mean extraction efficiency for chemicals with log P values of 1 to 3 seemed to vary directly with log P, to a maximum of slightly greater than 60%, suggesting that uptake was controlled by the lipid membrane. The mean extraction efficiency for chemicals with log P of 3 to 6 was independent of log P and remained at 60%, which suggested that gill uptake was controlled by aqueous diffusion rates rather than gill membrane permeability. The mean extraction efficiency with mirex (log P . 7.5) decreased to 20%

The prediction of blood-tissue partitions, water-skin partitions and skin permeation for agrochemicals.

Science.gov (United States)

Abraham, Michael H; Gola, Joelle M R; Ibrahim, Adam; Acree, William E; Liu, Xiangli

2014-07-01

There is considerable interest in the blood-tissue distribution of agrochemicals, and a number of researchers have developed experimental methods for in vitro distribution. These methods involve the determination of saline-blood and saline-tissue partitions; not only are they indirect, but they do not yield the required in vivo distribution. The authors set out equations for gas-tissue and blood-tissue distribution, for partition from water into skin and for permeation from water through human skin. Together with Abraham descriptors for the agrochemicals, these equations can be used to predict values for all of these processes. The present predictions compare favourably with experimental in vivo blood-tissue distribution where available. The predictions require no more than simple arithmetic. The present method represents a much easier and much more economic way of estimating blood-tissue partitions than the method that uses saline-blood and saline-tissue partitions. It has the added advantages of yielding the required in vivo partitions and being easily extended to the prediction of partition of agrochemicals from water into skin and permeation from water through skin. © 2013 Society of Chemical Industry.

Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.

Science.gov (United States)

Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao

2008-08-01

Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.

Bioconcentration factors and plant-water partition coefficients of munitions compounds in barley.

Science.gov (United States)

Torralba-Sanchez, Tifany L; Kuo, Dave T F; Allen, Herbert E; Di Toro, Dominic M

2017-12-01

Plants growing in the soils at military ranges and surrounding locations are exposed, and potentially able to uptake, munitions compounds (MCs). The extent to which a compound is transferred from the environment into organisms such as plants, referred to as bioconcentration, is conventionally measured through uptake experiments with field/synthetic soils. Multiple components/phases that vary among different soil types and affect the bioavailability of the MC, however, hinder the ability to separate the effects of soil characteristics from the MC chemical properties on the resulting plant bioconcentration. To circumvent the problem, this work presents a protocol to measure steady state bioconcentration factors (BCFs) for MCs in barley (Hordeum vulgare L.) using inert laboratory sand rather than field/synthetic soils. Three MCs: 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (2,4-DNT), and 2,4-dinitroanisole (2,4-DNAN), and two munition-like compounds (MLCs): 4-nitroanisole (4-NAN) and 2-methoxy-5-nitropyridine (2-M-5-NPYNE) were evaluated. Approximately constant plant biomass and exposure concentrations were achieved within a one-month period that produced steady state log BCF values: 0.62 ± 0.02, 0.70 ± 0.03, 1.30 ± 0.06, 0.52 ± 0.03, and 0.40 ± 0.05 L kg plant dwt -1 for TNT, 2,4-DNT, 2,4-DNAN, 4-NAN, and 2-M-5-NPYNE, respectively. Furthermore, results suggest that the upper-bounds of the BCFs can be estimated within an order of magnitude by measuring the partitioning of the compounds between barley biomass and water. This highlights the importance of partition equilibrium as a mechanism for the uptake of MCs and MLCs by barley from interstitial water. The results from this work provide chemically meaningful data for prediction models able to estimate the bioconcentration of these contaminants in plants. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of polydimethylsiloxane–water partition coefficients for ten 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-related compounds and twelve polychlorinated biphenyls using gas chromatography/mass spectrometry

Science.gov (United States)

Eganhouse, Robert P.

2016-01-01

Polymer-water partition coefficients (Kpw) of ten DDT-related compounds were determined in pure water at 25 °C using commercial polydimethylsiloxane-coated optical fiber. Analyte concentrations were measured by thermal desorption-gas chromatography/full scan mass spectrometry (TD–GC/MSFS; fibers) and liquid injection-gas chromatography/selected ion monitoring mass spectrometry (LI–GC/MSSIM; water). Equilibrium was approached from two directions (fiber uptake and depletion) as a means of assessing data concordance. Measured compound-specific log Kpw values ranged from 4.8 to 6.1 with an average difference in log Kpw between the two approaches of 0.05 log units (∼12% of Kpw). Comparison of the experimentally-determined log Kpw values with previously published data confirmed the consistency of the results and the reliability of the method. A second experiment was conducted with the same ten DDT-related compounds and twelve selected PCB (polychlorinated biphenyl) congeners under conditions characteristic of a coastal marine field site (viz., seawater, 11 °C) that is currently under investigation for DDT and PCB contamination. Equilibration at lower temperature and higher ionic strength resulted in an increase in log Kpw for the DDT-related compounds of 0.28–0.49 log units (61–101% of Kpw), depending on the analyte. The increase in Kpw would have the effect of reducing by approximately half the calculated freely dissolved pore-water concentrations (Cfree). This demonstrates the importance of determining partition coefficients under conditions as they exist in the field.

Transport of Organic Oil Components from Immobile and Bypassed Oil in Heterogeneous Porous Media

Energy Technology Data Exchange (ETDEWEB)

Huseby, O.; Haugan, A.; Sagen, J.; Muller, J.; Bennett, B.; Larter, S.; Kikkinides, E.S.; Stubos, A.K.; Yousefian, F.; Thovert, J.-F.; Adler, P.M.

2001-12-01

An experimental study, as well as theoretical and numerical models, are used to validate a methodology to exploit conventional geochemical data with regard to the concentration profiles of organic components occurring naturally in hydrocarbon reservoir oils. The experiment was designed to study transport of organic compounds from immobile oil during water injection. A homogeneous oil-filled core sample was made heterogeneous by drilling a hole through its central axis and filling it with a highly permeable material. Under the present conditions, diffusion coefficients are the most important parameters controlling the transport, and the effect of partitioning could be accounted for by a simple normalization. The experimental results are well described by a simple 2-D analytical model which assumes instantaneous removal of solutes from the oil-water interface. The experimental results are also well described by two numerical models, of which one is a full featured reservoir scale model, suitable for applications of the methodology to reservoir scale cases. (author)

Evaluation of long-range transport potential of selected brominated flame retardants with measured 1-octanol-air partition coefficients

Energy Technology Data Exchange (ETDEWEB)

Lee, Hyun Jeong; Kwon, Jung Hwan [Div. of Environmental Science and Ecological Engineering, Korea University, Seoul (Korea, Republic of)

2016-10-15

Various alternative flame retardants are used in many countries since polybrominated diphenyl ethers (PBDEs) were classified as persistent organic pollutants (POPs). However, difficulties in the evaluation of the long-range transport potential (LRTP) of the alternatives are related to the lack of information on their physicochemical properties, which govern their environmental fates and transport. Based on the simulation of LRTP using OECD P{sub OV} and LRTP Screening Tool, five alternative brominated flame retardants (BFRs) (hexabromobenzene [HBB], 2,3,4,5,6-pentabromotoluene [PBT], 2,3,4,5,6-pentabromoethylbenzene [PBEB], 2-ethylhexyl 2,3,4,5-tetrabromobenzoate [TBB], and 1,2,4,5-tetrabromo-3,6-dimethylbenzene [TBX]), and 3 PBDEs (BDE-28, BDE-47, and BDE-99) were chosen to perform a refined assessment. This was done using an experimentally measured 1-octanol–air partition coefficient (K{sub OA}) for the calculation of the air–water partition coefficient (K{sub AW}) required for the model. The four selected alternative BFRs (HBB, PBT, PBEB, TBX) have K{sub OA} values close to the in silico estimation used in the screening evaluation. On the other hand, the measured K{sub OA} value for TBB was two orders of magnitude lower than the estimated value used in the screening simulation. The refined simulation showed that characteristic travel distance (CTD) and transfer efficiency (TE) for HBB, PBT, PBEB, and TBX were greater than those for BDE-28, whereas CTD and TE for TBB were lower than those for BDE-28. This suggested that TBB has a lower LRTP than BDE-28, considering the refined partition coefficients.

REE Partition Coefficients from Synthetic Diogenite-Like Enstatite and the Implications of Petrogenetic Modeling

Science.gov (United States)

Schwandt, C. S.; McKay, G. A.

1996-01-01

Determining the petrogenesis of eucrites (basaltic achondrites) and diogenites (orthopyroxenites) and the possible links between the meteorite types was initiated 30 years ago by Mason. Since then, most investigators have worked on this question. A few contrasting theories have emerged, with the important distinction being whether or not there is a direct genetic link between eucrites and diogenites. One theory suggests that diogenites are cumulates resulting from the fractional crystallization of a parent magma with the eucrites crystallizing, from the residual magma after separation from the diogenite cumulates. Another model proposes that diogenites are cumulates formed from partial melts derived from a source region depleted by the prior generation of eucrite melts. It has also been proposed that the diogenites may not be directly linked to the eucrites and that they are cumulates derived from melts that are more orthopyroxene normative than the eucrites. This last theory has recently received more analytical and experimental support. One of the difficulties with petrogenetic modeling is that it requires appropriate partition coefficients for modeling because they are dependent on temperature, pressure, and composition. For this reason, we set out to determine minor- and trace-element partition coefficients for diogenite-like orthopyroxene. We have accomplished this task and now have enstatite/melt partition coefficients for Al, Cr, Ti, La, Ce, Nd, Sm, Eu, Dy, Er, Yb, and La.

COMPARISON OF THE OCTANOL-AIR PARTITION COEFFICIENT AND LIQUID-PHASE VAPOR PRESSURE AS DESCRIPTORS FOR PARTICLE/GAS PARTITIONING USING LABORATORY AND FIELD DATA FOR PCBS AND PCNS

Science.gov (United States)

The conventional Junge-Pankow adsorption model uses the sub-cooled liquid vapor pressure (pLo) as a correlation parameter for gas/particle interactions. An alternative is the octanol-air partition coefficient (Koa) absorption model. Log-log plots of the particle-gas partition c...

Determination of Partition coefficients for a Mixture of Volatile Organic Compounds in Rats and Humans at Different Life Stages

National Research Council Canada - National Science Library

Mahle, Deidre A; Gearhart, Jeffrey M; Godfrey, Richard J; Mattie, David R; Cook, Robert S; Grisby, Claude C

2004-01-01

.... Partition coefficients (PCs) are an integral component of pharmacokinetic models and determining differences in tissue partitioning of volatile organic chemicals across life stages can help reduce the uncertainty in risk assessment...

The double isotope technique for in vivo determination of the tissue-to-blood partition coefficient for xenon in human subcutaneous adipose tissue--an evaluation

DEFF Research Database (Denmark)

Jelnes, Rolf; Astrup, A; Bülow, J

1985-01-01

the partition coefficient found by the double isotope technique, significantly lower values are obtained than if the in vitro determined coefficient is used. This difference is explained mainly by local dilution when injecting xenon subcutaneously. In short-term studies, utilization of the double isotope...... technique reduces the coefficient of variation on average flow determinations, thus an improvement in accuracy of local blood flow estimation can be obtained compared to the method in which an average partition coefficient is used. For long-term studies a partition coefficient of 7.5 ml g-1 seems valid.......Local subcutaneous 133xenon (133Xe) elimination was registered in the human forefoot in 34 patients. The tissue/blood partition coefficient for Xe was estimated individually by simultaneous registration of 133Xe and [131I]antipyrine ([131I]AP) washout from the same local depot. When measured...

Volatile release from self-assembly structured emulsions: effect of monoglyceride content, oil content, and oil type.

Science.gov (United States)

Mao, Like; Roos, Yrjö H; Miao, Song

2013-02-20

Monoglycerides (MGs) can form self-assembled structures in emulsions, which can be used to control volatile release. In this study, initial headspace concentrations (C(initial)), maximum headspace concentrations (C(max)), release rates, and partition coefficients of propanol, diacetyl, hexanal, and limonene were determined in MG structured oil-in-water emulsions using dynamic and static headspace analyses. For all of the volatile compounds, C(initial) values above structured emulsions were significantly lower than those above unstructured emulsions and decreased with increasing MG contents (p triglyceride emulsions than in soybean oil emulsions (p structured emulsions than in unstructured emulsions (p structured emulsions can be potentially used as delivery systems to modulate volatile release.

Gelation of Oil upon Contact with Water: A Bioinspired Scheme for the Self-Repair of Oil Leaks from Underwater Tubes.

Science.gov (United States)

Oh, Hyuntaek; Yaraghi, Nicholas; Raghavan, Srinivasa R

2015-05-19

Molecular organogelators convert oils into gels by forming self-assembled fibrous networks. Here, we demonstrate that such gelation can be activated by contacting the oil with an immiscible solvent (water). Our gelator is dibenzylidene sorbitol (DBS), which forms a low-viscosity sol when added to toluene containing a small amount of dimethyl sulfoxide (DMSO). Upon contact with water, DMSO partitions into the water, activating gelation of DBS in the toluene. The gel grows from the oil/water interface and slowly envelops the oil phase. We have exploited this effect for the self-repair of oil leaks from underwater tubes. When a DBS/toluene/DMSO solution flows through the tube, it forms a gel selectively at the leak point, thereby plugging the leak and restoring flow. Our approach is reminiscent of wound-sealing via blood-clotting: there also, inactive gelators in blood are activated at the wound site into a fibrous network, thereby plugging the wound and restoring blood flow.

Isotope-based partitioning of streamflow in the oil sands region, northern Alberta: Towards a monitoring strategy for assessing flow sources and water quality controls

Directory of Open Access Journals (Sweden)

J.J. Gibson

2016-03-01

Full Text Available Study region: This study is based on the rapidly developing Athabasca Oil Sands region, northeastern Alberta. Study focus: Hydrograph separation using stable isotopes of water is applied to partition streamflow sources in the Athabasca River and its tributaries. Distinct isotopic labelling of snow, rain, groundwater and surface water are applied to estimate the contribution of these sources to streamflow from analysis of multi-year records of isotopes in streamflow. New hydrological insights for the region: The results provide new insight into runoff generation mechanisms operating in six tributaries and at four stations along the Athabasca River. Groundwater, found to be an important flow source at all stations, is the dominant component of the hydrograph in three tributaries (Steepbank R., Muskeg R., Firebag R., accounting for 39–50% of annual streamflow. Surface water, mainly drainage from peatlands, is also found to be widely important, and dominant in three tributaries (Clearwater R., Mackay R., Ells R., accounting for 45–81% of annual streamflow. Fairly limited contributions from direct precipitation illustrate that most snow and rain events result in indirect displacement of pre-event water by fill and spill mechanisms. Systematic shifts in regional groundwater to surface-water ratios are expected to be an important control on spatial and temporal distribution of water quality parameters and useful for evaluating the susceptibility of rivers to climate and development impacts. Keywords: Stable isotopes, Hydrograph separation, Groundwater, Surface water, Snowmelt, Oil sands

Determination of n-octanol/water partition coefficient for DDT-related compounds by RP-HPLC with a novel dual-point retention time correction.

Science.gov (United States)

Han, Shu-ying; Qiao, Jun-qin; Zhang, Yun-yang; Yang, Li-li; Lian, Hong-zhen; Ge, Xin; Chen, Hong-yuan

2011-03-01

n-Octanol/water partition coefficients (P) for DDTs and dicofol were determined by reversed-phase high performance liquid chromatography (RP-HPLC) on a C(18) column using methanol-water mixture as mobile phase. A dual-point retention time correction (DP-RTC) was proposed to rectify chromatographic retention time (t(R)) shift resulted from stationary phase aging. Based on this correction, the relationship between logP and logk(w), the logarithm of the retention factor extrapolated to pure water, was investigated for a set of 12 benzene homologues and DDT-related compounds with reliable experimental P as model compounds. A linear regression logP=(1.10±0.04) logk(w) - (0.60±0.17) was established with correlation coefficient R(2) of 0.988, cross-validated correlation coefficient R(cv)(2) of 0.983 and standard deviation (SD) of 0.156. This model was further validated using four verification compounds, naphthalene, biphenyl, 2,2-bis(4-chlorophenyl)-1,1-dichloroethane (p,p'-DDD) and 2,2-bis(4-chlorophenyl)-1,1-dichloroethene (p,p'-DDE) with similar structure to DDT. The RP-HPLC-determined P values showed good consistency with shake-flask (SFM) or slow-stirring (SSM) results, especially for highly hydrophobic compounds with logP in the range of 4-7. Then, the P values for five DDT-related compounds, 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane (o,p'-DDT), 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane (o,p'-DDD), 2-(2-chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethene (o,p'-DDE), and 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol (dicofol) and its main degradation product 4,4'-dichlorobenzophenone (p,p'-DBP) were evaluated by the improved RP-HPLC method for the first time. The excellent precision with SD less than 0.03 proved that the novel DP-RTC protocol can significantly increases the determination accuracy and reliability of P by RP-HPLC. Copyright © 2011 Elsevier Ltd. All rights reserved.

[Near infrared spectroscopy study on water content in turbine oil].

Science.gov (United States)

Chen, Bin; Liu, Ge; Zhang, Xian-Ming

2013-11-01

Near infrared (NIR) spectroscopy combined with successive projections algorithm (SPA) was investigated for determination of water content in turbine oil. Through the 57 samples of different water content in turbine oil scanned applying near infrared (NIR) spectroscopy, with the water content in the turbine oil of 0-0.156%, different pretreatment methods such as the original spectra, first derivative spectra and differential polynomial least squares fitting algorithm Savitzky-Golay (SG), and successive projections algorithm (SPA) were applied for the extraction of effective wavelengths, the correlation coefficient (R) and root mean square error (RMSE) were used as the model evaluation indices, accordingly water content in turbine oil was investigated. The results indicated that the original spectra with different water content in turbine oil were pretreated by the performance of first derivative + SG pretreatments, then the selected effective wavelengths were used as the inputs of least square support vector machine (LS-SVM). A total of 16 variables selected by SPA were employed to construct the model of SPA and least square support vector machine (SPA-LS-SVM). There is 9 as The correlation coefficient was 0.975 9 and the root of mean square error of validation set was 2.655 8 x 10(-3) using the model, and it is feasible to determine the water content in oil using near infrared spectroscopy and SPA-LS-SVM, and an excellent prediction precision was obtained. This study supplied a new and alternative approach to the further application of near infrared spectroscopy in on-line monitoring of contamination such as water content in oil.

QSPR models of n-octanol/water partition coefficients and aqueous solubility of halogenated methyl-phenyl ethers by DFT method.

Science.gov (United States)

Zeng, Xiao-Lan; Wang, Hong-Jun; Wang, Yan

2012-02-01

The possible molecular geometries of 134 halogenated methyl-phenyl ethers were optimized at B3LYP/6-31G(*) level with Gaussian 98 program. The calculated structural parameters were taken as theoretical descriptors to establish two new novel QSPR models for predicting aqueous solubility (-lgS(w,l)) and n-octanol/water partition coefficient (lgK(ow)) of halogenated methyl-phenyl ethers. The two models achieved in this work both contain three variables: energy of the lowest unoccupied molecular orbital (E(LUMO)), most positive atomic partial charge in molecule (q(+)), and quadrupole moment (Q(yy) or Q(zz)), of which R values are 0.992 and 0.970 respectively, their standard errors of estimate in modeling (SD) are 0.132 and 0.178, respectively. The results of leave-one-out (LOO) cross-validation for training set and validation with external test sets both show that the models obtained exhibited optimum stability and good predictive power. We suggests that two QSPR models derived here can be used to predict S(w,l) and K(ow) accurately for non-tested halogenated methyl-phenyl ethers congeners. Copyright © 2011 Elsevier Ltd. All rights reserved.

Synthesis of radiolabelled organic compounds for use as water tracers in oil reservoirs

International Nuclear Information System (INIS)

Eriksen, D.Oe.; Bjoernstad, V.

1999-01-01

Injection of water into oil containing strata to maintain field pressure and to replace oil is usually the primary choice to enhance oil-recovery. Use of tracer methods is becoming an important part of the oil companies' basis for making economical decisions. Such water tracing requires passive tracers, i.e. compounds that behave exactly like the substance studied under the conditions of interest. This implies that a water-tracer in a water-flooded oil-field must fulfil requirements like no absorption to reservoir rock, no partitioning (or distribution) with respect to the other fluids present, long time thermal stability, microbial resistance and high detectability. In addition, the tracer compound has to be environmentally acceptable and available at a reasonable cost. Among the extensive number of compounds tested according to these criteria in the laboratory we have qualified four compounds as tracers for water in oil reservoirs. For three of them we propose radiolabelling syntheses with 14 C as radioactive label to lower detection limits. The compounds are benzene 1,2- and 1,3-dicarboxylic acids and benzene 1,3,5-tricarboxylic acid. (author)

Temperature dependence of the particle/gas partition coefficient: An application to predict indoor gas-phase concentrations of semi-volatile organic compounds

Energy Technology Data Exchange (ETDEWEB)

Wei, Wenjuan, E-mail: Wenjuan.Wei@cstb.fr [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); Mandin, Corinne [University of Paris-Est, Scientific and Technical Center for Building (CSTB), Health and Comfort Department, French Indoor Air Quality Observatory (OQAI), 84 Avenue Jean Jaurès, Champs sur Marne, 77447 Marne la Vallée Cedex 2 (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); Blanchard, Olivier [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Mercier, Fabien [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Pelletier, Maud [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); Le Bot, Barbara [EHESP-School of Public Health, Sorbonne Paris Cité, Rennes (France); LERES-Environment and Health Research Laboratory (Irset and EHESP Technologic Platform), Rennes (France); INSERM-U1085, Irset-Research Institute for Environmental and Occupational Health, Rennes (France); and others

2016-09-01

The indoor gas-phase concentrations of semi-volatile organic compounds (SVOCs) can be predicted from their respective concentrations in airborne particles by applying the particle/gas partitioning equilibrium. The temperature used for partitioning is often set to 25 °C. However, indoor temperatures frequently differ from this reference value. This assumption may result in errors in the predicted equilibrium gas-phase SVOC concentrations. To improve the prediction model, the temperature dependence of the particle/gas partition coefficient must be addressed. In this paper, a theoretical relationship between the particle/gas partition coefficient and temperature was developed based on the SVOC absorptive mechanism. The SVOC particle/gas partition coefficients predicted by employing the derived theoretical relationship agree well with the experimental data retrieved from the literature (R > 0.93). The influence of temperature on the equilibrium gas-phase SVOC concentration was quantified by a dimensionless analysis of the derived relationship between the SVOC particle/gas partition coefficient and temperature. The predicted equilibrium gas-phase SVOC concentration decreased by between 31% and 53% when the temperature was lowered by 6 °C, while it increased by up to 750% when the indoor temperature increased from 15 °C to 30 °C. - Highlights: • A theoretical relationship between K{sub p} and temperature was developed. • The relationship was based on the SVOC absorptive mechanism. • The temperature impact was quantified by a dimensionless analysis.

Quantitative structure-property relationship study of n-octanol-water partition coefficients of some of diverse drugs using multiple linear regression

International Nuclear Information System (INIS)

Ghasemi, Jahanbakhsh; Saaidpour, Saadi

2007-01-01

A quantitative structure-property relationship (QSPR) study was performed to develop models those relate the structures of 150 drug organic compounds to their n-octanol-water partition coefficients (log P o/w ). Molecular descriptors derived solely from 3D structures of the molecular drugs. A genetic algorithm was also applied as a variable selection tool in QSPR analysis. The models were constructed using 110 molecules as training set, and predictive ability tested using 40 compounds. Modeling of log P o/w of these compounds as a function of the theoretically derived descriptors was established by multiple linear regression (MLR). Four descriptors for these compounds molecular volume (MV) (geometrical), hydrophilic-lipophilic balance (HLB) (constitutional), hydrogen bond forming ability (HB) (electronic) and polar surface area (PSA) (electrostatic) are taken as inputs for the model. The use of descriptors calculated only from molecular structure eliminates the need for experimental determination of properties for use in the correlation and allows for the estimation of log P o/w for molecules not yet synthesized. Application of the developed model to a testing set of 40 drug organic compounds demonstrates that the model is reliable with good predictive accuracy and simple formulation. The prediction results are in good agreement with the experimental value. The root mean square error of prediction (RMSEP) and square correlation coefficient (R 2 ) for MLR model were 0.22 and 0.99 for the prediction set log P o/w

Determination of the partition coefficient between dissolved organic carbon and seawater using differential equilibrium kinetics.

Science.gov (United States)

Kim, Du Yung; Kwon, Jung-Hwan

2018-05-04

Because the freely dissolved fraction of highly hydrophobic organic chemicals is bioavailable, knowing the partition coefficient between dissolved organic carbon and water (K DOCw ) is crucial to estimate the freely dissolved fraction from the total concentration. A kinetic method was developed to obtain K DOCw that required a shorter experimental time than equilibrium methods. The equilibrium partition coefficients of four polychlorinated biphenyls (PCBs) (2,4,4'-trichlorobiphenyl (PCB 28), 2,2',3,5'-tetrachlorobiphenyl (PCB 44), 2,2',4,5,5'-pentachlorobiphenyl (PCB 101), and 2,2',4,4',5,5'-hexachlorobiphenyl (PCB 153)) between dissolved organic carbon and seawater (K DOCsw ) were determined using seawater samples from the Korean coast. The log K DOCsw values of PCB 28 were measured by equilibrating PCB 28, the least hydrophobic congener, with seawater samples, and the values ranged from 6.60 to 7.20. For the more hydrophobic PCBs (PCB 44, PCB 101, and PCB 153), kinetic experiments were conducted to determine the sorption rate constants (k 2 ) and their log K DOCsw values were obtained by comparing their k 2 with that of PCB 28. The calculated log K DOCsw values were 6.57-7.35 for PCB 44, 6.23-7.44 for PCB 101, and 6.35-7.73 for PCB 153. The validity of the proposed method was further confirmed using three less hydrophobic polycyclic aromatic hydrocarbons. This kinetic method shortened the experimental time to obtain the K DOCsw values of the more hydrophobic PCBs, which did not reach phase equilibrium. Copyright © 2018 Elsevier Ltd. All rights reserved.

Tissue/blood partition coefficients for xenon in various adipose tissue depots in man

DEFF Research Database (Denmark)

Bülow, J; Jelnes, Rolf; Astrup, A

1987-01-01

Tissue/blood partition coefficients (lambda) for xenon were calculated for subcutaneous adipose tissue from the abdominal wall and the thigh, and for the perirenal adipose tissue after chemical analysis of the tissues for lipid, water and protein content. The lambda in the perirenal tissue...... was found to correlate linearly to the relative body weight (RBW) in per cent with the regression equation lambda = 0.045 . RBW + 0.99. The subcutaneous lambda on the abdomen correlated linearly to the local skinfold thickness (SFT) with the equation lambda = 0.22 SFT + 2.99. Similarly lambda on the thigh...... correlated to SFT with the equation lambda = 0.20 . SFT + 4.63. It is concluded that the previously accepted lambda value of 10 is generally too high in perirenal as well as in subcutaneous tissue. Thus, by application of the present regression equations, it is possible to obtain more exact estimates...

Chemical composition analysis of the essential oil of Solanumn nigrum L. by HS/SPME method and calculation of the biochemical coefficients of the components

Directory of Open Access Journals (Sweden)

Avat (Arman Taherpour

2017-05-01

Full Text Available The volatile constituents of the essential oil of wild Solanumn nigrum L. obtained from the Kurdistan of Iraq were extracted by head-space/solid-phase micro-extraction (HS/SPME and were analyzed by gas chromatography (GC and gas chromatography/mass spectrometry (GC/MS. Of a total of twenty compounds in the oil, all of them were identified. The main components were as follows: Dillapiole (22.22%, α-Cadinol (16.47%, para-Cymene (10.01%, (E-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl-2-buten-1-one or β-damascenone (9.08%, α-Phellandrene (8.48%, β-Pinene (5.93%, α-Bisabolol acetate (4.53%, (Z,E-4,6,8-Megastigmatriene (4.09%, Phytol (2.49%, Linalyl butanoate (2.13%, 8-methylene-tricyclo[3.2.1.0(2,4]octane (2.60% and Limonene (2.03%. Some physicochemical properties, such as the logarithm of calculated octanol–water partitioning coefficients (logKow and total biodegradation (TBd in mol/h were calculated for compounds 1–20 from S. nigrum L.

Temporal–spatial variation and partitioning prediction of antibiotics in surface water and sediments from the intertidal zones of the Yellow River Delta, China

International Nuclear Information System (INIS)

Zhao, Shengnan; Liu, Xinhui; Cheng, Dengmiao; Liu, Guannan; Liang, Baocui; Cui, Baoshan; Bai, Junhong

2016-01-01

As special zones, the intertidal zones of the Yellow River Delta (YRD) are highly variable along with time and space. Fluvial–marine and land–ocean interactions which frequently occur in these areas have a great impact on the fate of pollutants. Antibiotics, which contribute to antibiotic-resistant genes (ARGs), are widely detected in wastewater, natural water, soil, sediments, and even drinking water. Therefore, it is meaningful to investigate the occurrence and fate of antibiotics in these special zones. In this study, eight antibiotics belonging to tetracyclines (TCs), fluoroquinolones (FQs), and macrolides (MLs) were detected in the surface water and sediments from the intertidal zones of YRD during two seasons. Two models were established to predict the partitioning coefficients of norfloxacin (NOR) and erythromycin (ETM) using physicochemical properties of sediments, respectively. The total concentrations of these antibiotics were 82.94–230.96 ng·L"− "1 and 40.97–207.44 ng·g"− "1, respectively, in the surface water and sediments. Seasonal variation was mainly influenced by the frequency of antibiotics use and environment factors. The regions with river supply exhibited the highest concentrations of antibiotics in surface water and sediments. Meanwhile, particle-size fractions, cation exchange capability (CEC), and metal ions content played dominant roles in the partitioning behaviors of NOR and ETM between the surface water and sediments. Both models established in this study featured accuracy and feasibility, which provided the methods for predicting the partitioning coefficients of emerging contaminants similar in structures to NOR and ETM in the intertidal zones. - Highlights: • The intertidal zones of YRD were polluted by antibiotics to some extent. • The river supply was a major pathway for the antibiotic pollution of the intertidal zones of YRD. • The partitioning coefficients of NOR and ETM can be predicted using the physicochemical

Effect of Strain, Region, and Tissue Composition on Glucose Partitioning in Meniscus Fibrocartilage.

Science.gov (United States)

Kleinhans, Kelsey L; Jackson, Alicia R

2017-03-01

A nearly avascular tissue, the knee meniscus relies on diffusive transport for nutritional supply to cells. Nutrient transport depends on solute partitioning in the tissue, which governs the amount of nutrients that can enter a tissue. The purpose of the present study was to investigate the effects of mechanical strain, tissue region, and tissue composition on the partition coefficient of glucose in meniscus fibrocartilage. A simple partitioning experiment was employed to measure glucose partitioning in porcine meniscus tissues from two regions (horn and central), from both meniscal components (medial and lateral), and at three levels of compression (0%, 10%, and 20%). Partition coefficient values were correlated to strain level, water volume fraction, and glycosaminoglycan (GAG) content of tissue specimens. Partition coefficient values ranged from 0.47 to 0.91 (n = 48). Results show that glucose partition coefficient is significantly (p < 0.001) affected by compression, decreasing with increasing strain. Furthermore, we did not find a statistically significant effect of tissue when comparing medial versus lateral (p = 0.181) or when comparing central and horn regions (p = 0.837). There were significant positive correlations between tissue water volume fraction and glucose partitioning for all groups. However, the correlation between GAG content and partitioning was only significant in the lateral horn group. Determining how glucose partitioning is affected by tissue composition and loading is necessary for understanding nutrient availability and related tissue health and/or degeneration. Therefore, this study is important for better understanding the transport and nutrition-related mechanisms of meniscal degeneration.

Gas-particle partitioning of semi-volatile organics on organic aerosols using a predictive activity coefficient model: analysis of the effects of parameter choices on model performance

Science.gov (United States)

Chandramouli, Bharadwaj; Jang, Myoseon; Kamens, Richard M.

The partitioning of a diverse set of semivolatile organic compounds (SOCs) on a variety of organic aerosols was studied using smog chamber experimental data. Existing data on the partitioning of SOCs on aerosols from wood combustion, diesel combustion, and the α-pinene-O 3 reaction was augmented by carrying out smog chamber partitioning experiments on aerosols from meat cooking, and catalyzed and uncatalyzed gasoline engine exhaust. Model compositions for aerosols from meat cooking and gasoline combustion emissions were used to calculate activity coefficients for the SOCs in the organic aerosols and the Pankow absorptive gas/particle partitioning model was used to calculate the partitioning coefficient Kp and quantitate the predictive improvements of using the activity coefficient. The slope of the log K p vs. log p L0 correlation for partitioning on aerosols from meat cooking improved from -0.81 to -0.94 after incorporation of activity coefficients iγ om. A stepwise regression analysis of the partitioning model revealed that for the data set used in this study, partitioning predictions on α-pinene-O 3 secondary aerosol and wood combustion aerosol showed statistically significant improvement after incorporation of iγ om, which can be attributed to their overall polarity. The partitioning model was sensitive to changes in aerosol composition when updated compositions for α-pinene-O 3 aerosol and wood combustion aerosol were used. The octanol-air partitioning coefficient's ( KOA) effectiveness as a partitioning correlator over a variety of aerosol types was evaluated. The slope of the log K p- log K OA correlation was not constant over the aerosol types and SOCs used in the study and the use of KOA for partitioning correlations can potentially lead to significant deviations, especially for polar aerosols.

Myocardial T1 mapping and determination of partition coefficients at 3 tesla: comparison between gadobenate dimeglumine and gadofosveset trisodium

Directory of Open Access Journals (Sweden)

Marcelo Souto Nacif

2018-01-01

Full Text Available Abstract Objective: To compare an albumin-bound gadolinium chelate (gadofosveset trisodium and an extracellular contrast agent (gadobenate dimeglumine, in terms of their effects on myocardial longitudinal (T1 relaxation time and partition coefficient. Materials and Methods: Study subjects underwent two imaging sessions for T1 mapping at 3 tesla with a modified look-locker inversion recovery (MOLLI pulse sequence to obtain one pre-contrast T1 map and two post-contrast T1 maps (mean 15 and 21 min, respectively. The partition coefficient was calculated as ΔR1myocardium /ΔR1blood , where R1 is 1/T1. Results: A total of 252 myocardial and blood pool T1 values were obtained in 21 healthy subjects. After gadolinium administration, the myocardial T1 was longer for gadofosveset than for gadobenate, the mean difference between the two contrast agents being −7.6 ± 60 ms (p = 0.41. The inverse was true for the blood pool T1, which was longer for gadobenate than for gadofosveset, the mean difference being 56.5 ± 67 ms (p < 0.001. The partition coefficient (λ was higher for gadobenate than gadofosveset (0.41 vs. 0.33, indicating slower blood pool washout for gadofosveset than for gadobenate. Conclusion: Myocardial T1 times did not differ significantly between gadobenate and gadofosveset. At typical clinical doses of the contrast agents, partition coefficients were significantly lower for the intravascular contrast agent than for the extravascular agent.

A Quantitative Property-Property Relationship for Estimating Packaging-Food Partition Coefficients of Organic Compounds

DEFF Research Database (Denmark)

Huang, L.; Ernstoff, Alexi; Xu, H.

2017-01-01

Organic chemicals encapsulated in beverage and food packaging can migrate to the food and lead to human exposures via ingestion. The packaging-food (Kpf) partition coefficient is a key parameter to estimate the chemical migration from packaging materials. Previous studies have simply set Kpf to 1...... or 1000, or provided separate linear correlations for several discrete values of ethanol equivalencies of food simulants (EtOH-eq). The aim of the present study is to develop a single quantitative property-property relationship (QPPR) valid for different chemical-packaging combinations and for water...... because only two packaging types are included. This preliminary QPPR demonstrates that the Kpf for various chemicalpackaging-food combinations can be estimated by a single linear correlation. Based on more than 1000 collected Kpf in 15 materials, we will present extensive results for other packaging types...

Partition coefficients of some purine derivatives and its application to pharmacokinetics.

Science.gov (United States)

Chrzanowska, M; Sobiak, J; Kuehn, M; Dorawa, E; Hermann, T

2009-12-01

Metazathioprine (MAZA), a methylated derivative of azathioprine (AZA), demonstrated the greatest values of apparent and specific partition coefficients in n-octanol/phosphate buffer at pH 5.7 and pH 7.4 among purine derivatives such as 6-mercaptopurine (6-MP), 6-thioguanine (6-TG) and AZA. Introduction of a methyl group into the imidazole ring of AZA increases lipophilic properties of MAZA compared to AZA. Mass balance of purine derivatives in n-octanol and in phosphate buffer indicated their chemical stability in those media.

A critical compilation and review of default soil solid/liquid partition coefficients, Kd, for use in environmental assessments

International Nuclear Information System (INIS)

Thibault, D.H.; Sheppard, M.I.; Smith, P.A.

1990-03-01

Environmental assessments of the Canadian concept for disposal of nuclear fuel waste in plutonic rock formations require analyses of the migration of nuclides from the disposal vault to the biosphere. Analyses of nuclide migration via groundwater through the geosphere, unconsolidated overburden and soil use models requiring solid/liquid partition coefficients (K d ) to describe the interaction of the nuclides with the solid materials. This report presents element-specific soil solid/liquid partition coefficients based on a detailed survey of the literature. Values for clays, silt, sand and organic soils are summarized. Partition coefficients for the following elements are presented: americium, antimony, arsenic, barium, boron, cadmium, calcium, carbon, cerium, cesium, chromium, cobalt, copper, curium, europium, iodine, iron, lead, lithium, manganese, molybdenum, neptunium, nickel, niobium, palladium, phosphorus, plutonium, polonium, radium, ruthenium, samarium, selenium, silver, strontium, technetium, tellurium, terbium, thorium, tin, tritium, uranium, zinc, and zirconium. The values compiled in this study are compared with earlier K d value compendiums and are the values recommended for the use in the soil, deep sediment and overburden models for the Environmental Impact Statement on the concept for disposal of Canada's nuclear fuel waste

Extended application of radon as a natural tracer in oil reservoirs

Directory of Open Access Journals (Sweden)

Moreira R.M.

2013-05-01

Full Text Available In the 80's it was a common practice in the study of contamination by NAPL to incorporate a tracer to the medium to be studied. At that time the first applications focused on the use of 222Rn, a naturally occurring radioactive isotope as a natural tracer, appropriate for thermodynamics studies, geology and transport properties in thermal reservoirs. In 1993 the deficit of radon was used to spot and quantify the contamination by DNAPL under the surface. For the first time these studies showed that radon could be used as a partitioning tracer. A methodology that provides alternatives to quantify the oil volume stored in the porous space of oil reservoirs is under development at CDTN. The methodology here applied, widens up and adapts the knowledge acquired from the use of radon as a tracer to the studies aimed at assessing SOR. It is a postulation of this work that once the radon partition coefficient between oil and water is known, SOR will be determined considering the increased amount of radon in the water phase as compared to the amount initially existent as the reservoir is flooded with water. This paper will present a description of the apparatus used and some preliminary results of the experiments.

Partition coefficients of organics between water and carbon dioxide revisited: Correlation with solute molecular descriptors and solvent cohesive properties

Czech Academy of Sciences Publication Activity Database

Roth, Michal

2016-01-01

Roč. 50, č. 23 (2016), s. 12857-12863 ISSN 0013-936X R&D Projects: GA ČR(CZ) GA16-03749S Institutional support: RVO:68081715 Keywords : partitioning between water and supercritical CO2 * organic solutes * K-factor modeling * linear solvation energy relationship Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 6.198, year: 2016

Partitioning behaviour of perfluorinated alkyl contaminants between water, sediment and fish in the Orge River (nearby Paris, France)

International Nuclear Information System (INIS)

Labadie, Pierre; Chevreuil, Marc

2011-01-01

This paper reports on the partitioning behaviour of 15 perfluorinated compounds (PFCs), including C 4 -C 10 sulfonates and C 5 -C 14 carboxylic acids, between water, sediment and fish (European chub, Leuciscus cephalus) in the Orge River (nearby Paris). Total PFC levels were 73.0 ± 3.0 ng L -1 in water and 8.4 ± 0.5 ng g -1 in sediment. They were in the range 43.1-4997.2 ng g -1 in fish, in which PFC tissue distribution followed the order plasma > liver > gills > gonads > muscle. Sediment-water distribution coefficients (log K d ) and bioaccumulation factors (log BAF) were in the range 0.8-4.3 and 0.9-6.7, respectively. Both distribution coefficients positively correlated with perfluoroalkyl chain length. Field-based biota-sediment accumulation factors (BSAFs) are also reported, for the first time for PFCs other than perfluorooctane sulfonate. log BSAF ranged between -1.3 and 1.5 and was negatively correlated with the perfluoroalkyl chain length in the case of carboxylic acids. - Research highlights: → PFC tissue distribution in European chub followed the order plasma > liver > gills > gonads > muscle. → K d and BAF correlated with PFC alkyl chain length. → BSAF negatively correlated with the perfluoroalkyl chain length in the case of carboxylic acids. → BSAF did not correlate with alkyl chain length of sulfonates. - Sediment-water, biota-water and biota-sediment partitioning coefficients were determined for perfluorinated acids and sulfonates and were generally correlated with alkyl chain length.

First day of an oil spill on the open sea: Early mass transfers of hydrocarbons to air and water

NARCIS (Netherlands)

Gros, J.; Nabi, D.; Würz, B.; Wick, L.Y.; Brussaard, C.P.D.; Huisman, J.; van der Meer, J.R.; Reddy, C.M.; Arey, J.S.

2014-01-01

During the first hours after release of petroleum at sea, crude oil hydrocarbons partition rapidly into air and water. However, limited information is available about very early evaporation and dissolution processes. We report on the composition of the oil slick during the first day after a

Temporal–spatial variation and partitioning prediction of antibiotics in surface water and sediments from the intertidal zones of the Yellow River Delta, China

Energy Technology Data Exchange (ETDEWEB)

Zhao, Shengnan [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875 (China); Liu, Xinhui, E-mail: xhliu@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875 (China); Cheng, Dengmiao [Institute of Agricultural Resources and Regional Planning, Chinese Academy of Agricultural Sciences, Key Laboratory of Plant Nutrition and Fertilizer, Ministry of Agriculture, Beijing 100081 (China); Liu, Guannan [MLR Key Laboratory of Metallogeny and Mineral Assessment, Institute of Mineral Resources, CAGS, Beijing 100037 (China); Liang, Baocui; Cui, Baoshan; Bai, Junhong [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing 100875 (China)

2016-11-01

As special zones, the intertidal zones of the Yellow River Delta (YRD) are highly variable along with time and space. Fluvial–marine and land–ocean interactions which frequently occur in these areas have a great impact on the fate of pollutants. Antibiotics, which contribute to antibiotic-resistant genes (ARGs), are widely detected in wastewater, natural water, soil, sediments, and even drinking water. Therefore, it is meaningful to investigate the occurrence and fate of antibiotics in these special zones. In this study, eight antibiotics belonging to tetracyclines (TCs), fluoroquinolones (FQs), and macrolides (MLs) were detected in the surface water and sediments from the intertidal zones of YRD during two seasons. Two models were established to predict the partitioning coefficients of norfloxacin (NOR) and erythromycin (ETM) using physicochemical properties of sediments, respectively. The total concentrations of these antibiotics were 82.94–230.96 ng·L{sup −} {sup 1} and 40.97–207.44 ng·g{sup −} {sup 1}, respectively, in the surface water and sediments. Seasonal variation was mainly influenced by the frequency of antibiotics use and environment factors. The regions with river supply exhibited the highest concentrations of antibiotics in surface water and sediments. Meanwhile, particle-size fractions, cation exchange capability (CEC), and metal ions content played dominant roles in the partitioning behaviors of NOR and ETM between the surface water and sediments. Both models established in this study featured accuracy and feasibility, which provided the methods for predicting the partitioning coefficients of emerging contaminants similar in structures to NOR and ETM in the intertidal zones. - Highlights: • The intertidal zones of YRD were polluted by antibiotics to some extent. • The river supply was a major pathway for the antibiotic pollution of the intertidal zones of YRD. • The partitioning coefficients of NOR and ETM can be predicted using

The 'Salting Out' Effect: Investigating the Influence of Both the Nature and Concentration of Salt on the Partition Coefficient of Butan-1,4-Dioic Acid

Science.gov (United States)

McCullagh, John

2018-01-01

This sixth-form chemistry activity describes how students can use acid-base titrimetry to investigate how adding salt to the aqueous phase may change the value of the partition coefficient of an organic acid between water and 2-methylpropan-1-ol. While the presence of lithium chloride and sodium chloride increases the value of the partition…

Modeling water and hydrogen networks with partitioning regeneration units

Directory of Open Access Journals (Sweden)

W.M. Shehata

2015-03-01

Full Text Available Strict environment regulations in chemical and refinery industries lead to minimize resource consumption by designing utility networks within industrial process plants. The present study proposed a superstructure based optimization model for the synthesis of water and hydrogen networks with partitioning regenerators without mixing the regenerated sources. This method determines the number of partitioning regenerators needed for the regeneration of the sources. The number of the regenerators is based on the number of sources required to be treated for recovery. Each source is regenerated in an individual partitioning regenerator. Multiple regeneration systems can be employed to achieve minimum flowrate and costs. The formulation is linear in the regenerator balance equations. The optimized model is applied for two systems, partitioning regeneration systems of the fixed outlet impurity concentration and partitioning regeneration systems of the fixed impurity load removal ratio (RR for water and hydrogen networks. Several case studies from the literature are solved to illustrate the ease and applicability of the proposed method.

Determination and importance of temperature dependence of retention coefficient (RPHPLC) in QSAR model of nitrazepams' partition coefficient in bile acid micelles.

Science.gov (United States)

Posa, Mihalj; Pilipović, Ana; Lalić, Mladena; Popović, Jovan

2011-02-15

Linear dependence between temperature (t) and retention coefficient (k, reversed phase HPLC) of bile acids is obtained. Parameters (a, intercept and b, slope) of the linear function k=f(t) highly correlate with bile acids' structures. Investigated bile acids form linear congeneric groups on a principal component (calculated from k=f(t)) score plot that are in accordance with conformations of the hydroxyl and oxo groups in a bile acid steroid skeleton. Partition coefficient (K(p)) of nitrazepam in bile acids' micelles is investigated. Nitrazepam molecules incorporated in micelles show modified bioavailability (depo effect, higher permeability, etc.). Using multiple linear regression method QSAR models of nitrazepams' partition coefficient, K(p) are derived on the temperatures of 25°C and 37°C. For deriving linear regression models on both temperatures experimentally obtained lipophilicity parameters are included (PC1 from data k=f(t)) and in silico descriptors of the shape of a molecule while on the higher temperature molecular polarisation is introduced. This indicates the fact that the incorporation mechanism of nitrazepam in BA micelles changes on the higher temperatures. QSAR models are derived using partial least squares method as well. Experimental parameters k=f(t) are shown to be significant predictive variables. Both QSAR models are validated using cross validation and internal validation method. PLS models have slightly higher predictive capability than MLR models. Copyright © 2010 Elsevier B.V. All rights reserved.

Water Partitioning in Planetary Embryos and Protoplanets with Magma Oceans

Science.gov (United States)

Ikoma, M.; Elkins-Tanton, L.; Hamano, K.; Suckale, J.

2018-06-01

The water content of magma oceans is widely accepted as a key factor that determines whether a terrestrial planet is habitable. Water ocean mass is determined as a result not only of water delivery and loss, but also of water partitioning among several reservoirs. Here we review our current understanding of water partitioning among the atmosphere, magma ocean, and solid mantle of accreting planetary embryos and protoplanets just after giant collisions. Magma oceans are readily formed in planetary embryos and protoplanets in their accretion phase. Significant amounts of water are partitioned into magma oceans, provided the planetary building blocks are water-rich enough. Particularly important but still quite uncertain issues are how much water the planetary building blocks contain initially and how water goes out of the solidifying mantle and is finally degassed to the atmosphere. Constraints from both solar-system explorations and exoplanet observations and also from laboratory experiments are needed to resolve these issues.

Thermodynamic investigation of the water/n-octanol partition coefficient value of a 5-formyl-1,2-dithiole-3-thione

International Nuclear Information System (INIS)

Chollet-Krugler, Marylene; Legouin, Beatrice; Gargadennec, Sylvain; Burgot, Gwenola; Burgot, Jean-Louis

2004-01-01

Thermometric titrations performed in suitable conditions permit the determination of the enthalpic and entropic parts of the standard transfer-free enthalpy of a particular 5-formyl-1,2-dithiole-3-thione from water into n-octanol. It may be inferred from this determination that the far too high water/n-octanol log P values of 5-acyl-1,2-dithiole-3-thiones originate in an entropic effect which is in agreement with the hypothesis that these derivatives are more solvated in water than expected and hence with the hypothesis that during partitioning between the two phases, more molecules of water than expected are released from the solvated solute in the aqueous phase. The family of 1,2-dithiole-3-thiones is of growing importance in pharmacology

Thermodynamic investigation of the water/n-octanol partition coefficient value of a 5-formyl-1,2-dithiole-3-thione

Energy Technology Data Exchange (ETDEWEB)

Chollet-Krugler, Marylene; Legouin, Beatrice; Gargadennec, Sylvain; Burgot, Gwenola; Burgot, Jean-Louis

2004-12-15

Thermometric titrations performed in suitable conditions permit the determination of the enthalpic and entropic parts of the standard transfer-free enthalpy of a particular 5-formyl-1,2-dithiole-3-thione from water into n-octanol. It may be inferred from this determination that the far too high water/n-octanol log P values of 5-acyl-1,2-dithiole-3-thiones originate in an entropic effect which is in agreement with the hypothesis that these derivatives are more solvated in water than expected and hence with the hypothesis that during partitioning between the two phases, more molecules of water than expected are released from the solvated solute in the aqueous phase. The family of 1,2-dithiole-3-thiones is of growing importance in pharmacology.

Studies on the lipophilicity of vehicles (or co-vehicles) and botanical oils used in cosmetic products.

Science.gov (United States)

Mbah, C J

2007-05-01

The lipophilic character of five vehicles (or co-vehicles): diethylhexylmaleate, dimethicone, light mineral oil, octyldodecanol and oleyl alcohol and eight botanical oils: Aloe vera oil, coconut oil, extra virgin olive oil, grape leaf oil, grape seed oil, hazelnut oil, jojoba oil and safflower oil was determined by partitioning esters of p-hydroxybenzoic acid (parabens) between them and phosphate buffer (pH 7.4). The results were compared to those obtained with 1-octanol. The most lipophilic effects were observed with octyldodecanol and oleyl alcohol for the vehicles (or co-vehicles), coconut oil, jojoba oil and safflower oil for botanical oils. Light mineral oil showed the least lipophilic effect. With butylparaben, it was observed that oleyl alcohol, octyldodecanol, coconut oil and jojoba oil were 0.94, 0.91, 0.74 and 0.68 times as lipophilic as 1-octanol respectively. The study indicates that octyldodecanol and oleyl alcohol could be good substitutes for 1-octanol in partition coefficient determination. The estimated permeability coefficients of the parabens suggest that octyldodecanol, oleyl alcohol, coconut oil and jojoba oil could be potential dermal permeation enhancers.

Sorption of polar and nonpolar organic contaminants by oil-contaminated soil.

Science.gov (United States)

Chen, Hong; Chen, Shuo; Quan, Xie; Zhao, Huimin; Zhang, Yaobin

2008-12-01

Sorption of nonpolar (phenanthrene and butylate) and polar (atrazine and diuron) organic chemicals to oil-contaminated soil was examined to investigate oil effects on sorption of organic chemicals and to derive oil-water distribution coefficients (K(oil)). The resulting oil-contaminated soil-water distribution coefficients (K(d)) for phenanthrene demonstrated sorption-enhancing effects at both lower and higher oil concentrations (C(oil)) but sorption-reducing (competitive) effects at intermediate C(oil) (approximately 1 g kg(-1)). Rationalization of the different dominant effects was attempted in terms of the relative aliphatic carbon content which determines the accessibility of the aromatic cores to phenanthrene. Little or no competitive effect occurred for butylate because its sorption was dominated by partitioning. For atrazine and diuron, the changes in K(d) at C(oil) above approximately 1 g kg(-1) were negligible, indicating that the presently investigated oil has little or no effect on the two tested compounds even though the polarity of the oil is much less than soil organic matter (SOM). Therefore, specific interactions with the active groups (aromatic and polar domains) are dominantly responsible for the sorption of polar sorbates, and thus their sorption is controlled by available sorption sites. This study showed that the oil has the potential to be a dominant sorptive phase for nonpolar pollutants when compared to SOM, but hardly so for polar compounds. The results may aid in a better understanding of the role of the aliphatic and aromatic domains in sorption of nonpolar and polar organic pollutants.

Determination of partition and diffusion coefficient of formaldehyde in selected building materials and impact of relative humidity

Science.gov (United States)

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50% and 70% RH). A dynamic dual-chamber test meth...

Leaf water enrichment of stable water isotopes (δ18O and δD) in a mature oil palm plantation in Jambi province, Indonesia.

Science.gov (United States)

Bonazza, Mattia; Tjoa, Aiyen; Knohl, Alexander

2017-04-01

During the last few decades, Indonesia experienced rapid and large scale land-use change towards intensively managed crops, one of them is oil palm. This transition results in warmer and dryer conditions in microclimate. The impacts on the hydrological cycle and on water-use by plants are, however, not yet completely clear. Water stable isotopes are useful tracers of the hydrological processes and can provide means to partition evapotranspiration into evaporation and transpiration. A key parameter, however, is the enrichment of water stable isotope in plant tissue such as leaves that can provide estimates on the isotopic composition of transpiration. Here we present the results of a field campaign conducted in a mature oil palm plantation in Jambi province, Indonesia. We combined continuous measurements of water vapor isotopic composition and mixing ratio with isotopic analysis of water stored in different pools like oil palm leaves, epiphytes, trunk organic matter and soil collected over a three days period. Leaf enrichment varied from -2 ‰ to 10 ‰ relative to source (ground) water. The temporal variability followed Craig and Gordon model predictions for leaf water enrichment. An improved agreement was reached after considering the Péclet effect with an appropriate value of the characteristic length (L). Measured stomatal conductance (gs) on two different sets of leaves (top and bottom canopy) was mainly controlled by radiation (photosynthetically active radiation) and vapor pressure deficit. We assume that this control could be explained in conditions where soil water content is not representing a limiting factor. Understanding leaf water enrichment provides one step towards partitioning ET.

Slip flow coefficient analysis in water hydraulics gear pump for environmental friendly application

International Nuclear Information System (INIS)

Yusof, A A; Wasbari, F; Zakaria, M S; Ibrahim, M Q

2013-01-01

Water hydraulics is the sustainable option in developing fluid power systems with environmental friendly approach. Therefore, an investigation on water-based external gear pump application is being conducted, as a low cost solution in the shifting effort of using water, instead of traditional oil hydraulics in fluid power application. As the gear pump is affected by fluid viscosity, an evaluation has been conducted on the slip flow coefficient, in order to understand to what extent the spur gear pump can be used with water-based hydraulic fluid. In this paper, the results of a simulated study of variable-speed fixed displacement gear pump are presented. The slip flow coefficient varies from rotational speed of 250 RPM to 3500 RPM, and provides volumetric efficiency ranges from 9 % to 97% accordingly

Retention of bile salts in micellar electrokinetic chromatography: relation of capacity factor to octanol-water partition coefficient and critical micellar concentration.

Science.gov (United States)

Lucangioli, S E; Carducci, C N; Tripodi, V P; Kenndler, E

2001-12-25

The capacity factors of 16 anionic cholates (from six bile salts, including their glyco- and tauro-conjugates) were determined in a micellar electrokinetic chromatography (MEKC) system consisting of buffer, pH 7.5 (phosphate-boric acid; 20 mmol/l) with 50 mmol/l sodium dodecyl sulfate (SDS) as micelle former and 10% acetonitrile as organic modifier. The capacity factors of the fully dissociated, negatively charged analytes (ranging between 0.2 and 60) were calculated from their mobilities, with a reference background electrolyte (BGE) without SDS representing "free" solution. For comparison, the capacity factors were derived for a second reference BGE where the SDS concentration (5 mmol/l) is close to the critical micellar concentration (CMC). The capacity factors are compared with the logarithm of the octanol-water partition coefficient, log Pow, as measure for lipophilicity. Clear disagreement between these two parameters is found especially for epimeric cholates with the hydroxy group in position 7. In contrast, fair relation between the capacity factor of the analytes and their CMC is observed both depending strongly on the orientation of the OH groups, and tauro-conjugation as well. In this respect the retention behaviour of the bile salts in MEKC seems to reflect their role as detergents in living systems, and might serve as model parameter beyond lipophilicity.

Potential of the octanol-water partition coefficient (logP) to predict the dermal penetration behaviour of amphiphilic compounds in aqueous solutions.

Science.gov (United States)

Korinth, Gintautas; Wellner, Tanja; Schaller, Karl Heinz; Drexler, Hans

2012-11-23

Aqueous amphiphilic compounds may exhibit enhanced skin penetration compared with neat compounds. Conventional models do not predict this percutaneous penetration behaviour. We investigated the potential of the octanol-water partition coefficient (logP) to predict dermal fluxes for eight compounds applied neat and as 50% aqueous solutions in diffusion cell experiments using human skin. Data for seven other compounds were accessed from literature. In total, seven glycol ethers, three alcohols, two glycols, and three other chemicals were considered. Of these 15 compounds, 10 penetrated faster through the skin as aqueous solutions than as neat compounds. The other five compounds exhibited larger fluxes as neat applications. For 13 of the 15 compounds, a consistent relationship was identified between the percutaneous penetration behaviour and the logP. Compared with the neat applications, positive logP were associated with larger fluxes for eight of the diluted compounds, and negative logP were associated with smaller fluxes for five of the diluted compounds. Our study demonstrates that decreases or enhancements in dermal penetration upon aqueous dilution can be predicted for many compounds from the sign of logP (i.e., positive or negative). This approach may be suitable as a first approximation in risk assessments of dermal exposure. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

Multivariate recurrence network analysis for characterizing horizontal oil-water two-phase flow.

Science.gov (United States)

Gao, Zhong-Ke; Zhang, Xin-Wang; Jin, Ning-De; Marwan, Norbert; Kurths, Jürgen

2013-09-01

Characterizing complex patterns arising from horizontal oil-water two-phase flows is a contemporary and challenging problem of paramount importance. We design a new multisector conductance sensor and systematically carry out horizontal oil-water two-phase flow experiments for measuring multivariate signals of different flow patterns. We then infer multivariate recurrence networks from these experimental data and investigate local cross-network properties for each constructed network. Our results demonstrate that a cross-clustering coefficient from a multivariate recurrence network is very sensitive to transitions among different flow patterns and recovers quantitative insights into the flow behavior underlying horizontal oil-water flows. These properties render multivariate recurrence networks particularly powerful for investigating a horizontal oil-water two-phase flow system and its complex interacting components from a network perspective.

Complex network analysis of phase dynamics underlying oil-water two-phase flows

Science.gov (United States)

Gao, Zhong-Ke; Zhang, Shan-Shan; Cai, Qing; Yang, Yu-Xuan; Jin, Ning-De

2016-01-01

Characterizing the complicated flow behaviors arising from high water cut and low velocity oil-water flows is an important problem of significant challenge. We design a high-speed cycle motivation conductance sensor and carry out experiments for measuring the local flow information from different oil-in-water flow patterns. We first use multivariate time-frequency analysis to probe the typical features of three flow patterns from the perspective of energy and frequency. Then we infer complex networks from multi-channel measurements in terms of phase lag index, aiming to uncovering the phase dynamics governing the transition and evolution of different oil-in-water flow patterns. In particular, we employ spectral radius and weighted clustering coefficient entropy to characterize the derived unweighted and weighted networks and the results indicate that our approach yields quantitative insights into the phase dynamics underlying the high water cut and low velocity oil-water flows. PMID:27306101

Measurement of diffusion coefficients of parabens and steroids in water and 1-octanol.

Science.gov (United States)

Seki, Toshinobu; Mochida, Junko; Okamoto, Maiko; Hosoya, Osamu; Juni, Kazuhiko; Morimoto, Kazuhiro

2003-06-01

Diffusion coefficients (D) of parabens and steroids in water and 1-octanol were determined by using the chromatographic broadening method at 37 degrees C, and the relationships between the D values and the physicochemical properties of the drugs were discussed. The D values in 1-octanol were lower than those in water because of the higher viscosity of 1-octanol. The D values depend on not only the molecular weight (MW), but also the lipophilicity of the drugs in water and on the ability for hydrogen-bonding in 1-octanol. When the lipophilic index (LI), calculated from the retention time using in a reverse-phase column, was used as a parameter of drug lipophilicity, the following equation was obtained for D in water (D(w)); log D(w)=-0.215.log MW-0.077.log LI-4.367. When the hydrogen bond index (HI), the logarithm of the ratio of the partition coefficient of the drugs in 1-octanol and cyclohexane, was used as an index of hydrogen-bonding, the following equation was obtained for D in 1-octanol (D(o)); log D(o)=-0.690.log MW-0.074.log HI-4.085.

CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

Directory of Open Access Journals (Sweden)

B. Souyei

2010-12-01

Full Text Available A quantitative structure-property relationship (QSPR study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477 (R2 = 0.926,δ = 0,548 respectively.

Determination of partition and diffusion coefficients of formaldehyde in selected building materials and impact of relative humidity (journal)

Science.gov (United States)

The partition and effective diffusion coefficients of formaldehyde were measured for three materials (conventional gypsum wallboard, "green" gypsum wallboard, and "green" carpet) under three relative humidity (RH) conditions (20%, 50% and 70% RH). A dynamic dual-chamber test meth...

Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids

International Nuclear Information System (INIS)

Jing, Jun; Li, Zhiyong; Pei, Yuanchao; Wang, Huiyong; Wang, Jianji

2013-01-01

Highlights: ► Partition coefficients of twelve drug molecules in ILs have been determined. ► The possible mechanism has been investigated from 13 C NMR measurements. ► Hydrophobic π–π interaction is the main driving force for the partitioning of drug molecules. -- Abstract: In this work, a series of novel room temperature ionic liquids (ILs) have been synthesized with cheap, naturally α-amino acid ester as cations and bis(trifluoromethylsulfonyl)imide as anion. The glass transition temperature and thermal decomposition temperature of these ILs, partition coefficients of some coumarins and purine alkaloids between water and the amino acid ester-based ILs at T = 298.15 K, and Gibbs energy, enthalpy and entropy changes for the transfer of caffeine and 6,7-dihydroxycoumarin from water to [LeuC 2 ][Tf 2 N] have been determined. It is shown that these ILs are highly effective materials for the extraction of drug compounds like coumarin, 4-hydroxycoumarin, 7-hydroxycoumarin, 3-aminocoumarin, coumarin-3-carboxylic acid, 6,7-dihydroxycoumarin, 6,7-dihydroxy-4-methylcoumarin, caffeine, theobromine, theophylline, inosine, and 2,6-diaminopurine. The partition process is driven by enthalpy term, and partition coefficients of the drug molecules increase with the increase of hydrophobicity of both the drug molecules and the ILs. Furthermore, the possible partition mechanism has been investigated from 13 C NMR measurements

Measurement of molecular diffusion coefficients of carbon dioxide and methane in heavy oil

Energy Technology Data Exchange (ETDEWEB)

Gu, Y.; Tharanivasan, A.K.; Yang, C. [Regina Univ., SK (Canada)

2004-07-01

Vapour extraction (VAPEX) is a solvent-based thermal recovery process which is considered to be a viable process for recovering heavy oil. In order to develop a solvent-based enhanced oil recovery (EOR) operation, it is necessary to know the rate and extent of oil mobilization by the solvent. The molecular diffusion coefficient of solvent gas in heavy oil must be known. In this study, the pressure decay method was used to measure the molecular diffusivity of a gas solvent in heavy oil by monitoring the decaying pressure. The pressure decay method is a non-intrusive method in which physical contact is made between the gas solvent and the heavy oil. The pressure versus time data are measured until the heavy oil reaches complete saturation. The diffusion coefficient can be determined from the measured data and a mathematical model. In this study, the molecular diffusion coefficients of carbon dioxide-heavy oil and methane-heavy oil systems were measured and compared. The experiments were performed in closed high-pressure cells at constant reservoir temperature. An analytical solution was also obtained to predict the pressure in the gas phase and for the boundary conditions at the solvent-heavy oil interface for each solvent. Solvent diffusivity was determined by finding the best match of the numerically predicted and experimentally measured pressures.

Partitioning Behavior of Organic Contaminants in Carbon Storage Environments: A Critical Review

Energy Technology Data Exchange (ETDEWEB)

Burant, Aniela; Lowry, Gregory V; Karamalidis, Athanasios K

2012-12-04

Carbon capture and storage is a promising strategy for mitigating the CO{sub 2} contribution to global climate change. The large scale implementation of the technology mandates better understanding of the risks associated with CO{sub 2} injection into geologic formations and the subsequent interactions with groundwater resources. The injected supercritical CO{sub 2} (sc-CO{sub 2}) is a nonpolar solvent that can potentially mobilize organic compounds that exist at residual saturation in the formation. Here, we review the partitioning behavior of selected organic compounds typically found in depleted oil reservoirs in the residual oil–brine–sc-CO{sub 2} system under carbon storage conditions. The solubility of pure phase organic compounds in sc-CO{sub 2} and partitioning of organic compounds between water and sc-CO{sub 2} follow trends predicted based on thermodynamics. Compounds with high volatility and low aqueous solubility have the highest potential to partition to sc-CO{sub 2}. The partitioning of low volatility compounds to sc-CO{sub 2} can be enhanced by co-solvency due to the presence of higher volatility compounds in the sc-CO{sub 2}. The effect of temperature, pressure, salinity, pH, and dissolution of water molecules into sc-CO{sub 2} on the partitioning behavior of organic compounds in the residual oil-brine-sc-CO{sub 2} system is discussed. Data gaps and research needs for models to predict the partitioning of organic compounds in brines and from complex mixtures of oils are presented. Models need to be able to better incorporate the effect of salinity and co-solvency, which will require more experimental data from key classes of organic compounds.

Partitioning of monomethylmercury between freshwater algae and water.

Science.gov (United States)

Miles, C J; Moye, H A; Phlips, E J; Sargent, B

2001-11-01

Phytoplankton-water monomethylmercury (MeHg) partition constants (KpI) have been determined in the laboratory for two green algae Selenastrum capricornutum and Cosmarium botrytis, the blue-green algae Schizothrix calcicola, and the diatom Thallasiosira spp., algal species that are commonly found in natural surface waters. Two methods were used to determine KpI, the Freundlich isotherm method and the flow-through/dialysis bag method. Both methods yielded KpI values of about 10(6.6) for S. capricornutum and were not significantly different. The KpI for the four algae studied were similar except for Schizothrix, which was significantly lower than S. capricornutum. The KpI for MeHg and S. capricornutum (exponential growth) was not significantly different in systems with predominantly MeHgOH or MeHgCl species. This is consistent with other studies that show metal speciation controls uptake kinetics, but the reactivity with intracellular components controls steady-state concentrations. Partitioning constants determined with exponential and stationary phase S. capricornutum cells at the same conditions were not significantly different, while the partitioning constant for exponential phase, phosphorus-limited cells was significantly lower, suggesting that P-limitation alters the ecophysiology of S. capricornutum sufficiently to impact partitioning, which may then ultimately affect mercury levels in higher trophic species.

Partitioning of fluorotelomer alcohols to octanol and different sources of dissolved organic carbon.

Science.gov (United States)

Carmosini, Nadia; Lee, Linda S

2008-09-01

Interest in the environmental fate of fluorotelomer alcohols (FTOHs) has spurred efforts to understand their equilibrium partitioning behavior. Experimentally determined partition coefficients for FTOHs between soil/water and air/water have been reported, but direct measurements of partition coefficients for dissolved organic carbon (DOC)/water (K(doc)) and octanol/ water(K(ow)) have been lacking. Here we measured the partitioning of 8:2 and 6:2 FTOH between one or more types of DOC and water using enhanced solubility or dialysis bag techniques, and also quantified K(ow) values for 4:2 to 8:2 FTOH using a batch equilibration method. The range in measured log K(doc) values for 8:2 FTOH using the enhanced solubility technique with DOC derived from two soils, two biosolids, and three reference humic acids is 2.00-3.97 with the lowest values obtained for the biosolids and an average across all other DOC sources (biosolid DOC excluded) of 3.54 +/- 0.29. For 6:2 FTOH and Aldrich humic acid, a log K(doc) value of 1.96 +/- 0.45 was measured using the dialysis technique. These average values are approximately 1 to 2 log units lower than previously indirectly estimated K(doc) values. Overall, the affinity for DOC tends to be slightly lower than that for particulate soil organic carbon. Measured log K(ow) values for 4:2 (3.30 +/- 0.04), 6:2 (4.54 +/- 0.01), and 8:2 FTOH (5.58 +/- 0.06) were in good agreement with previously reported estimates. Using relationships between experimentally measured partition coefficients and C-atom chain length, we estimated K(doc) and K(ow) values for shorter and longer chain FTOHs, respectively, that we were unable to measure experimentally.

Grinding temperature and energy ratio coefficient in MQL grinding of high-temperature nickel-base alloy by using different vegetable oils as base oil

Directory of Open Access Journals (Sweden)

Li Benkai

2016-08-01

Full Text Available Vegetable oil can be used as a base oil in minimal quantity of lubrication (MQL. This study compared the performances of MQL grinding by using castor oil, soybean oil, rapeseed oil, corn oil, sunflower oil, peanut oil, and palm oil as base oils. A K-P36 numerical-control precision surface grinder was used to perform plain grinding on a workpiece material with a high-temperature nickel base alloy. A YDM–III 99 three-dimensional dynamometer was used to measure grinding force, and a clip-type thermocouple was used to determine grinding temperature. The grinding force, grinding temperature, and energy ratio coefficient of MQL grinding were compared among the seven vegetable oil types. Results revealed that (1 castor oil-based MQL grinding yields the lowest grinding force but exhibits the highest grinding temperature and energy ratio coefficient; (2 palm oil-based MQL grinding generates the second lowest grinding force but shows the lowest grinding temperature and energy ratio coefficient; (3 MQL grinding based on the five other vegetable oils produces similar grinding forces, grinding temperatures, and energy ratio coefficients, with values ranging between those of castor oil and palm oil; (4 viscosity significantly influences grinding force and grinding temperature to a greater extent than fatty acid varieties and contents in vegetable oils; (5 although more viscous vegetable oil exhibits greater lubrication and significantly lower grinding force than less viscous vegetable oil, high viscosity reduces the heat exchange capability of vegetable oil and thus yields a high grinding temperature; (6 saturated fatty acid is a more efficient lubricant than unsaturated fatty acid; and (7 a short carbon chain transfers heat more effectively than a long carbon chain. Palm oil is the optimum base oil of MQL grinding, and this base oil yields 26.98 N tangential grinding force, 87.10 N normal grinding force, 119.6 °C grinding temperature, and 42.7% energy

Assessing fuel spill risks in polar waters: Temporal dynamics and behaviour of hydrocarbons from Antarctic diesel, marine gas oil and residual fuel oil.

Science.gov (United States)

Brown, Kathryn E; King, Catherine K; Kotzakoulakis, Konstantinos; George, Simon C; Harrison, Peter L

2016-09-15

As part of risk assessment of fuel oil spills in Antarctic and subantarctic waters, this study describes partitioning of hydrocarbons from three fuels (Special Antarctic Blend diesel, SAB; marine gas oil, MGO; and intermediate grade fuel oil, IFO 180) into seawater at 0 and 5°C and subsequent depletion over 7days. Initial total hydrocarbon content (THC) of water accommodated fraction (WAF) in seawater was highest for SAB. Rates of THC loss and proportions in equivalent carbon number fractions differed between fuels and over time. THC was most persistent in IFO 180 WAFs and most rapidly depleted in MGO WAF, with depletion for SAB WAF strongly affected by temperature. Concentration and composition remained proportionate in dilution series over time. This study significantly enhances our understanding of fuel behaviour in Antarctic and subantarctic waters, enabling improved predictions for estimates of sensitivities of marine organisms to toxic contaminants from fuels in the region. Copyright © 2016 Elsevier Ltd. All rights reserved.

Predicting cyclohexane/water distribution coefficients for the SAMPL5 challenge using MOSCED and the SMD solvation model

Science.gov (United States)

Diaz-Rodriguez, Sebastian; Bozada, Samantha M.; Phifer, Jeremy R.; Paluch, Andrew S.

2016-11-01

We present blind predictions using the solubility parameter based method MOSCED submitted for the SAMPL5 challenge on calculating cyclohexane/water distribution coefficients at 298 K. Reference data to parameterize MOSCED was generated with knowledge only of chemical structure by performing solvation free energy calculations using electronic structure calculations in the SMD continuum solvent. To maintain simplicity and use only a single method, we approximate the distribution coefficient with the partition coefficient of the neutral species. Over the final SAMPL5 set of 53 compounds, we achieved an average unsigned error of 2.2± 0.2 log units (ranking 15 out of 62 entries), the correlation coefficient ( R) was 0.6± 0.1 (ranking 35), and 72± 6 % of the predictions had the correct sign (ranking 30). While used here to predict cyclohexane/water distribution coefficients at 298 K, MOSCED is broadly applicable, allowing one to predict temperature dependent infinite dilution activity coefficients in any solvent for which parameters exist, and provides a means by which an excess Gibbs free energy model may be parameterized to predict composition dependent phase-equilibrium.

Development of a New Drag Coefficient Model for Oil and Gas ...

African Journals Online (AJOL)

Development of a New Drag Coefficient Model for Oil and Gas Multiphase Fluid Systems. ... PROMOTING ACCESS TO AFRICAN RESEARCH ... suspensions of solid particles are frequently encountered in many industrial processes including oil & gas production. ... EMAIL FREE FULL TEXT EMAIL FREE FULL TEXT

Rheological Behaviour of Water-in-Light Crude Oil Emulsion

Science.gov (United States)

Husin, H.; Taju Ariffin, T. S.; Yahya, E.

2018-05-01

Basically, emulsions consist of two immiscible liquids which have different density. In petroleum industry, emulsions are undesirable due to their various costly problems in term of transportation difficulties and production loss. A study of the rheological behaviour of light crude oil and its mixture from Terengganu were carried out using Antoon Paar MCR 301 rheometer operated at pressure of 2.5 bar at temperature C. Water in oil emulsions were prepared by mixing light crude oil with different water volume fractions (20%, 30% and 40%). The objectives of present paper are to study the rheological behaviour of emulsion as a fuction of shear rate and model analysis that fitted with the experimental data. The rheological models of Ostwald-De-Waele and Herschel-Bulkley were fitted to the experimental results. All models represented well the rheological data, with high values for the correlation coefficients. The result indicated that variation of water content influenced shear rate-shear stress rheogram of the prepared emulsions. In the case of 100% light crude oil, the study demonstrated non-Newtonian shear thickening behavior. However, for emulsion with different volume water ratios, the rheological behaviour could be well described by Herschel-Bulkley models due to the present of yield stress parameter (R2 = 0.99807). As a conclusion, rheological studies showed that volume water ratio have a great impact on the shear stress and viscosity of water in oil emulsion and it is important to understand these factors to avoid various costly problems.

Removal of mineral oil and wastewater pollutants using hard coal

Directory of Open Access Journals (Sweden)

BRANISLAV R. SIMONOVIĆ

2009-05-01

Full Text Available This study investigates the use of hard coal as an adsorbent for removal of mineral oil from wastewater. In order to determine the efficiency of hard coal as an adsorbent of mineral oil, process parameters such as sorption capacity (in static and dynamic conditions, temperature, pH, contact time, flow rate, and chemical pretreatment were evaluated in a series of batch and continuous flow experiments. There were significant differences in the mineral oil removal for various pH values examined. The adsorption of mineral oil increased as pH values diverged from 7 (neutral. At lower temperatures, the adsorption was notably higher. The wastewater flow rate was adjusted to achieve optimal water purification. Equilibrium was reached after 10 h in static conditions. At that time, more than 99% of mineral oil had been removed. At the beginning of the filtering process, the adsorption rate increased rapidly, only to show a minor decrease afterwards. Equilibrium data were fitted to Freundlich models to determine the water-hard coal partitioning coefficient. Physical adsorption caused by properties of the compounds was the predominant mechanism in the removal process.

Confocal Raman Microscopy for in Situ Measurement of Octanol-Water Partitioning within the Pores of Individual C18-Functionalized Chromatographic Particles.

Science.gov (United States)

Kitt, Jay P; Harris, Joel M

2015-05-19

Octanol-water partitioning is one of the most widely used predictors of hydrophobicity and lipophilicity. Traditional methods for measuring octanol-water partition coefficients (K(ow)), including shake-flasks and generator columns, require hours for equilibration and milliliter quantities of sample solution. These challenges have led to development of smaller-scale methods for measuring K(ow). Recent advances in microfluidics have produced faster and smaller-volume approaches to measuring K(ow). As flowing volumes are reduced, however, separation of water and octanol prior to measurement and detection in small volumes of octanol phase are especially challenging. In this work, we reduce the receiver volume of octanol-water partitioning measurements from current practice by six-orders-of-magnitude, to the femtoliter scale, by using a single octanol-filled reversed-phase, octadecylsilane-modified (C18-silica) chromatographic particle as a collector. The fluid-handling challenges of working in such small volumes are circumvented by eliminating postequilibration phase separation. Partitioning is measured in situ within the pore-confined octanol phase using confocal Raman microscopy, which is capable of detecting and quantifying a wide variety of molecular structures. Equilibration times are fast (less than a minute) because molecular diffusion is efficient over distance scales of micrometers. The demonstrated amount of analyte needed to carry out a measurement is very small, less than 50 fmol, which would be a useful attribute for drug screening applications or testing of small quantities of environmentally sensitive compounds. The method is tested for measurements of pH-dependent octanol-water partitioning of naphthoic acid, and the results are compared to both traditional shake-flask measurements and sorption onto C18-modified silica without octanol present within the pores.

Visualising the equilibrium distribution and mobility of organic contaminants in soil using the chemical partitioning space.

Science.gov (United States)

Wong, Fiona; Wania, Frank

2011-06-01

Assessing the behaviour of organic chemicals in soil is a complex task as it is governed by the physical chemical properties of the chemicals, the characteristics of the soil as well as the ambient conditions of the environment. The chemical partitioning space, defined by the air-water partition coefficient (K(AW)) and the soil organic carbon-water partition coefficient (K(OC)), was employed to visualize the equilibrium distribution of organic contaminants between the air-filled pores, the pore water and the solid phases of the bulk soil and the relative importance of the three transport processes removing contaminants from soil (evaporation, leaching and particle erosion). The partitioning properties of twenty neutral organic chemicals (i.e. herbicides, pharmaceuticals, polychlorinated biphenyls and volatile chemicals) were estimated using poly-parameter linear free energy relationships and superimposed onto these maps. This allows instantaneous estimation of the equilibrium phase distribution and mobility of neutral organic chemicals in soil. Although there is a link between the major phase and the dominant transport process, such that chemicals found in air-filled pore space are subject to evaporation, those in water-filled pore space undergo leaching and those in the sorbed phase are associated with particle erosion, the partitioning coefficient thresholds for distribution and mobility can often deviate by many orders of magnitude. In particular, even a small fraction of chemical in pore water or pore air allows for evaporation and leaching to dominate over solid phase transport. Multiple maps that represent soils that differ in the amount and type of soil organic matter, water saturation, temperature, depth of surface soil horizon, and mineral matters were evaluated.

Prediction of air-to-blood partition coefficients of volatile organic compounds using genetic algorithm and artificial neural network

International Nuclear Information System (INIS)

Konoz, Elahe; Golmohammadi, Hassan

2008-01-01

An artificial neural network (ANN) was constructed and trained for the prediction of air-to-blood partition coefficients of volatile organic compounds. The inputs of this neural network are theoretically derived descriptors that were chosen by genetic algorithm (GA) and multiple linear regression (MLR) features selection techniques. These descriptors are: R maximal autocorrelation of lag 1 weighted by atomic Sanderson electronegativities (R1E+), electron density on the most negative atom in molecule (EDNA), maximum partial charge for C atom (MXPCC), surface weighted charge partial surface area (WNSA1), fractional charge partial surface area (FNSA2) and atomic charge weighted partial positive surface area (PPSA3). The standard errors of training, test and validation sets for the ANN model are 0.095, 0.148 and 0.120, respectively. Result obtained showed that nonlinear model can simulate the relationship between structural descriptors and the partition coefficients of the molecules in data set accurately

Absorption properties of water-in-oil emulsions in the low THz frequency range

DEFF Research Database (Denmark)

Møller, Uffe; Folkenberg, Jacob Riis; Jepsen, Peter Uhd

We use transmission THz spectroscopy to investigate the absorption properties of water-in-oil emulsions with water content varying in the 0-20% range, relevant for a range of food products. We find that at low frequencies the effective absorption coefficient of the emulsion is suppressed compared...... to bulk water....

Quantitative relationship between the octanol/water partition coefficient and the diffusion limitation of the exchange between adipose and blood.

Science.gov (United States)

Levitt, David G

2010-01-07

The goal of physiologically based pharmacokinetics (PBPK) is to predict drug kinetics from an understanding of the organ/blood exchange. The standard approach is to assume that the organ is "flow limited" which means that the venous blood leaving the organ equilibrates with the well-stirred tissue compartment. Although this assumption is valid for most solutes, it has been shown to be incorrect for several very highly fat soluble compounds which appear to be "diffusion limited". This paper describes the physical basis of this adipose diffusion limitation and its quantitative dependence on the blood/water (Kbld-wat) and octanol/water (Kow) partition coefficient. Experimental measurements of the time dependent rat blood and adipose concentration following either intravenous or oral input were used to estimate the "apparent" adipose perfusion rate (FA) assuming that the tissue is flow limited. It is shown that the ratio of FA to the anatomic perfusion rate (F) provides a measure of the diffusion limitation. A quantitative relationship between this diffusion limitation and Kbld-wat and Kow is derived. This analysis was applied to previously published data, including the Oberg et. al. measurements of the rat plasma and adipose tissue concentration following an oral dose of a mixture of 13 different polychlorinated biphenyls. Solutes become diffusion limited at values of log Kow greater than about 5.6, with the adipose-blood exchange rate reduced by a factor of about 30 for a solute with a log Kow of 7.36. Quantitatively, a plot of FA/F versus Kow is well described assuming an adipose permeability-surface area product (PS) of 750/min. This PS corresponds to a 0.14 micron aqueous layer separating the well-stirred blood from the adipose lipid. This is approximately equal to the thickness of the rat adipose capillary endothelium. These results can be used to quantitate the adipose-blood diffusion limitation as a function of Kow. This is especially important for the highly

Desorption modeling of hydrophobic organic chemicals from plastic sheets using experimentally determined diffusion coefficients in plastics.

Science.gov (United States)

Lee, Hwang; Byun, Da-Eun; Kim, Ju Min; Kwon, Jung-Hwan

2018-01-01

To evaluate rate of migration from plastic debris, desorption of model hydrophobic organic chemicals (HOCs) from polyethylene (PE)/polypropylene (PP) films to water was measured using PE/PP films homogeneously loaded with the HOCs. The HOCs fractions remaining in the PE/PP films were compared with those predicted using a model characterized by the mass transfer Biot number. The experimental data agreed with the model simulation, indicating that HOCs desorption from plastic particles can generally be described by the model. For hexachlorocyclohexanes with lower plastic-water partition coefficients, desorption was dominated by diffusion in the plastic film, whereas desorption of chlorinated benzenes with higher partition coefficients was determined by diffusion in the aqueous boundary layer. Evaluation of the fraction of HOCs remaining in plastic films with respect to film thickness and desorption time showed that the partition coefficient between plastic and water is the most important parameter influencing the desorption half-life. Copyright © 2017 Elsevier Ltd. All rights reserved.

Application of radial basis function neural network to predict soil sorption partition coefficient using topological descriptors.

Science.gov (United States)

Sabour, Mohammad Reza; Moftakhari Anasori Movahed, Saman

2017-02-01

The soil sorption partition coefficient logK oc is an indispensable parameter that can be used in assessing the environmental risk of organic chemicals. In order to predict soil sorption partition coefficient for different and even unknown compounds in a fast and accurate manner, a radial basis function neural network (RBFNN) model was developed. Eight topological descriptors of 800 organic compounds were used as inputs of the model. These 800 organic compounds were chosen from a large and very diverse data set. Generalized Regression Neural Network (GRNN) was utilized as the function in this neural network model due to its capability to adapt very quickly. Hence, it can be used to predict logK oc for new chemicals, as well. Out of total data set, 560 organic compounds were used for training and 240 to test efficiency of the model. The obtained results indicate that the model performance is very well. The correlation coefficients (R2) for training and test sets were 0.995 and 0.933, respectively. The root-mean square errors (RMSE) were 0.2321 for training set and 0.413 for test set. As the results for both training and test set are extremely satisfactory, the proposed neural network model can be employed not only to predict logK oc of known compounds, but also to be adaptive for prediction of this value precisely for new products that enter the market each year. Copyright © 2016 Elsevier Ltd. All rights reserved.

A Novel Approach for Analyzing Water Diffusion in Mineral and Vegetable Oil-Paper Insulation

Directory of Open Access Journals (Sweden)

Bin Du

2014-04-01

Full Text Available Water diffusion characteristics of mineral and vegetable oil-paper insulation systems are important for insulation condition evaluation of oil-filled transformers. In this paper, we describe a novel application method of in situ attenuated total reflection Fourier transform infrared (ATR-FTIR approach for analyzing the diffusion process of water molecules in oil-immersed insulating paper. Two-dimensional correlation was used to analyze the 3700 cm-1 to 3000 cm- 1 hydroxyl peak. The observed results indicated that water molecules form two types of hydroxyl (OH with oil-impregnated paper in the diffusion process are weak and strong hydrogen bonds, respectively. 2D infrared correlation analysis revealed that three OH stretching vibration spectra absorption peaks was existed in hygroscopic vegetable oil-immersed insulating paper. And there are four OH stretching vibration spectra absorption peaks in mineral oil-immersed insulation paper. Furthermore, mineral oil-impregnated paper and vegetable oil-impregnated paper diffusion coefficients were obtained by nonlinear fitting.

Partition Coefficients of Organic Molecules in Squalane and Water/Ethanol Mixtures by Molecular Dynamics Simulations

DEFF Research Database (Denmark)

Lundsgaard, Rasmus; Kontogeorgis, Georgios; Economou, Ioannis G.

2011-01-01

coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using...... the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard–Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS...

A Formula for the Coefficient of Thermal Expansion of Crude Oils ...

African Journals Online (AJOL)

A new formula for the calculation of the coefficient of world crude oils has been developed. The formula is semi theoretical. The empirical part was obtained by regression calculation of the Formation Volume Factor of the gas free crude oil at reservoir temperature. Comparison of the calculated values of the Formation ...

Transdermal delivery of diclofenac using water-in-oil microemulsion: formulation and mechanistic approach of drug skin permeation.

Science.gov (United States)

Thakkar, Priyanka J; Madan, Parshotam; Lin, Senshang

2014-05-01

The objective of the present investigation was to enhance skin permeation of diclofenac using water-in-oil microemulsion and to elucidate its skin permeation mechanism. The w/o microemulsion formulations were selected based on constructed pseudoternary phase diagrams depending on water solubilization capacity and thermodynamic stability. These formulations were also subjected to physical characterization based on droplet size, viscosity, pH and conductivity. Permeation of diclofenac across rat skin using side-by-side permeation cells from selected w/o microemulsion formulations were evaluated and compared with control formulations. The selected w/o microemulsion formulations were thermodynamically stable, and incorporation of diclofenac sodium into microemulsion did not affect the phase behavior of system. All microemulsion formulations had very low viscosity (11-17 cps) and droplet size range of 30-160 nm. Microemulsion formulations exhibited statistically significant increase in diclofenac permeation compared to oily solution, aqueous solution and oil-Smix solution. Higher skin permeation of diclofenac was observed with low Smix concentration and smaller droplet size. Increase in diclofenac loading in aqueous phase decreased the partition of diclofenac. Diclofenac from the oil phase of microemulsion could directly partition into skin, while diclofenac from the aqueous droplets was carried through skin by carrier effect.

Regional water coefficients for U.S. industrial sectors

Directory of Open Access Journals (Sweden)

Riccardo Boero

2017-12-01

Full Text Available Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. In this work we focus on the contiguous United States and on the estimation of water coefficients for regional scale analyses. We first compare an established methodology for the estimation of national water coefficients with a parametric one we propose. Second, we introduce a method to estimate water coefficients at the level of ecological regions and we discuss how they reduce possible biases in regional analyses of water systems. We conclude discussing advantages and limits of regional water coefficients.

Partitioning of organophosphorus pesticides into phosphatidylcholine small unilamellar vesicles studied by second-derivative spectrophotometry.

Science.gov (United States)

Takegami, Shigehiko; Kitamura, Keisuke; Ohsugi, Mayuko; Ito, Aya; Kitade, Tatsuya

2015-06-15

In order to quantitatively examine the lipophilicity of the widely used organophosphorus pesticides (OPs) chlorfenvinphos (CFVP), chlorpyrifos-methyl (CPFM), diazinon (DZN), fenitrothion (FNT), fenthion (FT), isofenphos (IFP), profenofos (PFF) and pyraclofos (PCF), their partition coefficient (Kp) values between phosphatidylcholine (PC) small unilamellar vesicles (SUVs) and water (liposome-water system) were determined by second-derivative spectrophotometry. The second-derivative spectra of these OPs in the presence of PC SUV showed a bathochromic shift according to the increase in PC concentration and distinct derivative isosbestic points, demonstrating the complete elimination of the residual background signal effects that were observed in the absorption spectra. The Kp values were calculated from the second-derivative intensity change induced by addition of PC SUV and obtained with a good precision of R.S.D. below 10%. The Kp values were in the order of CPFM>FT>PFF>PCF>IFP>CFVP>FNT⩾DZN and did not show a linear correlation relationship with the reported partition coefficients obtained using an n-octanol-water system (R(2)=0.530). Also, the results quantitatively clarified the effect of chemical-group substitution in OPs on their lipophilicity. Since the partition coefficient for the liposome-water system is more effective for modeling the quantitative structure-activity relationship than that for the n-octanol-water system, the obtained results are toxicologically important for estimating the accumulation of these OPs in human cell membranes. Copyright © 2015 Elsevier B.V. All rights reserved.

Partition coefficients for Ni, Cu, Pd, Pt, Rh, and Ir between monosulfide solid solution and sulfide liquid and the formation of compositionally zoned Ni-Cu sulfide bodies by fractional crystallization of sulfide liquid

DEFF Research Database (Denmark)

Barnes, S.J.; Makovicky, E.; Makovicky, M.

1996-01-01

of the system. There is a positive correlation between the partition coefficients and sulfur content of the monosulfide solid solution and between the partition coefficients and the sulfur content of the liquid. In sulfur-saturated and sulfur-over-saturated experimental systems, the metals behave in a manner...... (Alexo, Abitibi Greenstone Belt) and a zoned tholeiite-related ore (Oktyabr'sky, Noril'sk region, Siberia). In both cases, the experimental partition coefficients numerically model the composition zones of the actual ores. This supports the model of fractional crystallization of a monosulfide solid...

Partitioning of polychlorinated biphenyls into human cells and adipose tissues: evaluation of octanol, triolein, and liposomes as surrogates.

Science.gov (United States)

Quinn, Cristina L; van der Heijden, Stephan A; Wania, Frank; Jonker, Michiel T O

2014-05-20

Whereas octanol, triacylglycerides, and liposomes have all been proposed as surrogates for measuring the affinity of hydrophobic organic contaminants to human lipids, no comparative evaluation of their suitability exists. Here we conducted batch sorption experiments with polyoxymethylene passive samplers to determine the partition coefficients at 37 °C of 18 polychlorinated biphenyls (PCBs) from water into (i) triolein (Ktriolein/water), (ii) eight types of liposomes (Kliposome/water), (iii) human abdominal fat tissues (KAFT/water) from seven individuals, and (iv) human MCF-7 cells cultured in vitro (Kcell/water). Differences between KAFT/water among individuals and between Kliposome/water among liposome types were very small and not correlated to structural attributes of the PCBs. Similarly, the length and degree of saturation of the phospholipid carbon chains, the headgroup, and the composition of the liposome did not affect the partitioning of PCBs into the studied liposomes. Whereas Kliposome/water values were similar to literature values of Koctanol/water adjusted to 37 °C, they both were lower than KAFT/water and Kcell/water by a factor of 3 on average. Partitioning of PCBs into triolein on the other hand closely mimicked that into human lipids, for which triolein is thus a better surrogate than either octanol or liposomes. Previously published polyparameter linear free energy relationships for partitioning from water into storage lipids and liposomes predicted the measured partition coefficients with a root-mean-square error of less than 0.15 log units, if the chosen equations and solute descriptors do not allow chlorine substitution in the ortho-position to influence the prediction. By guiding the selection of (i) a surrogate for the experimental determination and (ii) a method for the prediction of partitioning into human lipids, this study contributes to a better assessment of hydrophobic organic contaminant bioaccumulation in humans.

Development of water demand coefficients for power generation from renewable energy technologies

International Nuclear Information System (INIS)

Ali, Babkir; Kumar, Amit

2017-01-01

Highlights: • Water consumption and withdrawals coefficients for renewable power generation were developed. • Six renewable energy sources (biomass, nuclear, solar, wind, hydroelectricity, and geothermal) were studied. • Life cycle water footprints for 60 electricity generation pathways were considered. • Impact of cooling systems for some power generation pathways was assessed. - Abstract: Renewable energy technology-based power generation is considered to be environmentally friendly and to have a low life cycle greenhouse gas emissions footprint. However, the life cycle water footprint of renewable energy technology-based power generation needs to be assessed. The objective of this study is to develop life cycle water footprints for renewable energy technology-based power generation pathways. Water demand is evaluated through consumption and withdrawals coefficients developed in this study. Sixty renewable energy technology-based power generation pathways were developed for a comprehensive comparative assessment of water footprints. The pathways were based on the use of biomass, nuclear, solar, wind, hydroelectricity, and geothermal as the source of energy. During the complete life cycle, power generation from bio-oil extracted from wood chips, a biomass source, was found to have the highest water demand footprint and wind power the lowest. During the complete life cycle, the water demand coefficients for biomass-based power generation pathways range from 260 to 1289 l of water per kilowatt hour and for nuclear energy pathways from 0.48 to 179 l of water per kilowatt hour. The water demand for power generation from solar energy-based pathways ranges from 0.02 to 4.39 l of water per kilowatt hour, for geothermal pathways from 0.04 to 1.94 l of water per kilowatt hour, and for wind from 0.005 to 0.104 l of water per kilowatt hour. A sensitivity analysis was conducted with varying conversion efficiencies to evaluate the impact of power plant performance on

Phase equilibria study of systems composed of refined babassu oil, lauric acid, ethanol, and water at 303.2 K

International Nuclear Information System (INIS)

Reipert, Erika C. D'Anton; Rodrigues, Christianne E.C.; Meirelles, Antonio J.A.

2011-01-01

Highlights: → Refining of vegetable oils. → Deacidification of babassu oil by liquid-liquid extraction using ethanol as solvent. → Distribution coefficient values of lauric acid and neutral oil were evaluated. → The carbon chain length of the molecules influenced the solubility of the system. - Abstract: Deacidification of vegetable oils can be performed using liquid-liquid extraction as an alternative method to the classical chemical and physical refining processes. This paper reports experimental data for systems containing refined babassu oil, lauric acid, ethanol, and water at 303.2 K with different water mass fractions in the alcoholic solvent (0, 0.0557, 0.1045, 0.2029, and 0.2972). The dilution of solvent with water reduced the distribution coefficient values, which indicates a reduction in the loss of neutral oil. The experimental data were used to adjust the NRTL equation parameters. The global deviation between the observed and the estimated compositions was 0.0085, indicating that the model can accurately predict the behavior of the compounds at different levels of solvent hydration.

Multivariate multiscale complex network analysis of vertical upward oil-water two-phase flow in a small diameter pipe.

Science.gov (United States)

Gao, Zhong-Ke; Yang, Yu-Xuan; Zhai, Lu-Sheng; Dang, Wei-Dong; Yu, Jia-Liang; Jin, Ning-De

2016-02-02

High water cut and low velocity vertical upward oil-water two-phase flow is a typical complex system with the features of multiscale, unstable and non-homogenous. We first measure local flow information by using distributed conductance sensor and then develop a multivariate multiscale complex network (MMCN) to reveal the dispersed oil-in-water local flow behavior. Specifically, we infer complex networks at different scales from multi-channel measurements for three typical vertical oil-in-water flow patterns. Then we characterize the generated multiscale complex networks in terms of network clustering measure. The results suggest that the clustering coefficient entropy from the MMCN not only allows indicating the oil-in-water flow pattern transition but also enables to probe the dynamical flow behavior governing the transitions of vertical oil-water two-phase flow.

Salt partitioning between water and high-pressure ices. Implication for the dynamics and habitability of icy moons and water-rich planetary bodies

Science.gov (United States)

Journaux, Baptiste; Daniel, Isabelle; Petitgirard, Sylvain; Cardon, Hervé; Perrillat, Jean-Philippe; Caracas, Razvan; Mezouar, Mohamed

2017-04-01

Water-rich planetary bodies including large icy moons and ocean exoplanets may host a deep liquid water ocean underlying a high-pressure icy mantle. The latter is often considered as a limitation to the habitability of the uppermost ocean because it would limit the availability of nutrients resulting from the hydrothermal alteration of the silicate mantle located beneath the deep ice layer. To assess the effects of salts on the physical properties of high-pressure ices and therefore the possible chemical exchanges and habitability inside H2O-rich planetary bodies, we measured partitioning coefficients and densities in the H2O-RbI system up to 450 K and 4 GPa; RbI standing as an experimentally amenable analog of NaCl in the H2O-salt solutions. We measured the partitioning coefficient of RbI between the aqueous fluid and ices VI and VII, using in-situ Synchrotron X-ray Fluorescence (XRF). With in-situ X-ray diffraction, we measured the unit-cell parameters and the densities of the high-pressure ice phases in equilibrium with the aqueous fluid, at pressures and temperatures relevant to the interior of planetary bodies. We conclude that RbI is strongly incompatible towards ice VI with a partitioning coefficient Kd(VI-L) = 5.0 (± 2.1) ṡ10-3 and moderately incompatible towards ice VII, Kd(VII-L) = 0.12 (± 0.05). RbI significantly increases the unit-cell volume of ice VI and VII by ca. 1%. This implies that RbI-poor ice VI is buoyant compared to H2O ice VI while RbI-enriched ice VII is denser than H2O ice VII. These new experimental results might profoundly impact the internal dynamics of water-rich planetary bodies. For instance, an icy mantle at moderate conditions of pressure and temperature will consist of buoyant ice VI with low concentration of salt, and would likely induce an upwelling current of solutes towards the above liquid ocean. In contrast, a deep and/or thick icy mantle of ice VII will be enriched in salt and hence would form a stable chemical boundary

Molecular dynamics simulations of radon accumulation in water and oil

Energy Technology Data Exchange (ETDEWEB)

Pafong, Elvira; Drossel, Barbara [Institut fuer Festkoerperphysik, Technische Universitaet Darmstadt (Germany)

2016-07-01

Radon is a radioactive gas that can enter the human body from air or from ground water. Radon can accumulate to levels that considerably rise the risk of lung cancer while it is also known as a a treatment of various ailments, most notably rheumatoid arthritis. The accumulation of radon differs between tissues, with particularly high concentrations in fatty cells. In order to understand the mechanisms responsible for the different solubility of radon in water and fat, we perform molecular dynamics simulations of radon gas at ambient conditions in contact with a bulk material consisting either of water or oil. We evaluate the diffusion coefficient of radon in both media as well as the equilibrium concentration. The crucial point here is to understand the hydrophobic interaction between water and radon as compared to the dispersive interaction between radon and oil. Therefore, we artificially vary the water charges (i.e., the hydrophobicity) as well as the parameters of the van-der-Waals interaction.

Determination of distribution coefficient (Kd's) of some artificial and naturally occurring radionuclide in fresh and marine coastal water sediment

International Nuclear Information System (INIS)

Al-Masri, M. S.; Mamish, S; Haleem, M. A.

2004-12-01

Distribution coefficients of artificial and natural radionuclides in fresh and marine water sediment are used in modeling radionuclide dispersion in water system, and the radiation risk and environmental investigating of impact of radioactive emissions, due to routine operations of nuclear plants or disposal and burial of radioactive waste in the environment. In the present work, distribution coefficient of uranium, lead, polonium, radium (naturally occurring radionuclides that may be emitted into the Syrian environment by the phosphate and oil industry with relatively high concentrations) and caesium 137 and strontium 85, in fresh water sediment (Euphrates River, Orantos River and Mzzerib Lake) and marine coastal water (Lattakia, Tartous and Banias). Distribution coefficients were found to vary between (5.8-17.18)*10 3 , (2.2-8.11)*10 3 , (0.22-2.08)*10 3 , (0.16-0.19)*10 3 , (0.38-0.69)*10 3 and 49-312 for polonium, lead, uranium, radium, cesium and strontium respectively. Results have indicated that most measurement distribution coefficients in the present study were lower than those values reported in IAEA documents for marine coastal sediment. In addition, variations of Kd's with aqueous phase composition and sediment elemental and mineralogical composition and its total organic materials content have been studied, where liner correlation coefficients for each isotope with different parameters have been determined. The obtained data reported in this study can be used for radioactive contaminants dispersion and transfer in Syrian river, lake and coast to assess risks to public due to discharges of the phosphate and oil industry into the Syrian environment. (Authors)

Directed weighted network structure analysis of complex impedance measurements for characterizing oil-in-water bubbly flow.

Science.gov (United States)

Gao, Zhong-Ke; Dang, Wei-Dong; Xue, Le; Zhang, Shan-Shan

2017-03-01

Characterizing the flow structure underlying the evolution of oil-in-water bubbly flow remains a contemporary challenge of great interests and complexity. In particular, the oil droplets dispersing in a water continuum with diverse size make the study of oil-in-water bubbly flow really difficult. To study this issue, we first design a novel complex impedance sensor and systematically conduct vertical oil-water flow experiments. Based on the multivariate complex impedance measurements, we define modalities associated with the spatial transient flow structures and construct modality transition-based network for each flow condition to study the evolution of flow structures. In order to reveal the unique flow structures underlying the oil-in-water bubbly flow, we filter the inferred modality transition-based network by removing the edges with small weight and resulting isolated nodes. Then, the weighted clustering coefficient entropy and weighted average path length are employed for quantitatively assessing the original network and filtered network. The differences in network measures enable to efficiently characterize the evolution of the oil-in-water bubbly flow structures.

Effects of oil-water mixed frying and pure-oil frying on the quality characteristics of soybean oil and chicken chop

Directory of Open Access Journals (Sweden)

Ruixue MA

2016-01-01

Full Text Available Abstract The effects of oil-water mixed frying (OWF and pure-oil frying (POF on changes in quality characteristics of soybean oil and chicken chop during six days of frying were comparatively investigated. The results showed that the changes in specific extinction coefficients, p-anisidine value, carbonyl value, viscosity and color of soybean oil were more pronounced in the case of POF, indicating that oil oxidative and polymeric degradation was retarded by OWF. Concerning fat content of chicken chop, lower (p<0.05 values were observed in the last three days in the case of OWF than POF. Meanwhile, OWF led to lower acrylamide formation in chops during the six days. Sensory evaluation showed that OWF provided chops with five attributes similar to those of chops fried by POF on the first day. As frying days increased, the decreases in scores for color, odor, flavor and overall acceptability were less in the case of OWF. In conclusion, OWF could be a worthwhile alternative for retarding oil deterioration and producing healthier and higher quality fried meat products.

Mapping Pesticide Partition Coefficients By Electromagnetic Induction

Science.gov (United States)

A potential method for reducing pesticide leaching is to base application rates on the leaching potential of a specific chemical and soil combination. However, leaching is determined in part by the partitioning of the chemical between the soil and soil solution, which varies across a field. Standard...

Metal partitioning and uptake in central Ontario forests

International Nuclear Information System (INIS)

Watmough, Shaun A.; Dillon, Peter J.; Epova, Ekaterina N.

2005-01-01

Evaluation of the potential environmental risk posed by metals depends to a great extent on modeling the fate and mobility of metals with soil-solution partitioning coefficients (K d ). However, the effect of biological cycling on metal partitioning is rarely considered in standard risk assessments. We determined soil-solution partitioning coefficients for 5 metals (Cd, Zn, Pb, Co and Ni) at 46 forested sites that border the Precambrian Shield in central Ontario, where soil pH aq varied from 3.9 to 8.1. Foliage from the dominant tree species and forest floor samples were also collected from each site to compare their metal levels with K d predictions. Analogous to other studies, log K d values for all metals were predicted by empirical linear regression with soil pH (r 2 = 0.66-0.72), demonstrating that metal partitioning between soil and soil solution can be reliably predicted for relatively unpolluted forest mineral soils by soil pH. In contrast, whereas the so-called bioavailable water-soluble metal fraction could be predicted from soil pH, metal concentrations in foliage and the forest floor at each site were not consistently related to pH. Risk assessment of metals should take into account the role of biota in metal cycling and partitioning in forests, particularly if metal bio-accumulation and chronic toxicity in the food chain, rather than metal mobility in soils, are of primary concern. - Metal cycling by plants should be considered in risk assessment studies

A novel method for the determination of adsorption partition coefficients of minor gases in a shale sample by headspace gas chromatography.

Science.gov (United States)

Zhang, Chun-Yun; Hu, Hui-Chao; Chai, Xin-Sheng; Pan, Lei; Xiao, Xian-Ming

2013-10-04

A novel method has been developed for the determination of adsorption partition coefficient (Kd) of minor gases in shale. The method uses samples of two different sizes (masses) of the same material, from which the partition coefficient of the gas can be determined from two independent headspace gas chromatographic (HS-GC) measurements. The equilibrium for the model gas (ethane) was achieved in 5h at 120°C. The method also involves establishing an equation based on the Kd at higher equilibrium temperature, from which the Kd at lower temperature can be calculated. Although the HS-GC method requires some time and effort, it is simpler and quicker than the isothermal adsorption method that is in widespread use today. As a result, the method is simple and practical and can be a valuable tool for shale gas-related research and applications. Copyright © 2013 Elsevier B.V. All rights reserved.

Influence of biochar on isoproturon partitioning and bioaccessibility in soil.

Science.gov (United States)

Reid, B J; Pickering, F L; Freddo, A; Whelan, M J; Coulon, F

2013-10-01

The influence of biochar (5%) on the loss, partitioning and bioaccessibility of (14)C-isoproturon ((14)C-IPU) was evaluated. Results indicated that biochar had a dramatic effect upon (14)C-IPU partitioning: (14)C-IPU extractability (0.01 M CaCl2) in biochar-amended treatments was reduced to <2% while, (14)C-IPU extractability in biochar free treatments decreased with ageing from 90% to 40%. A partitioning model was constructed to derive an effective partition coefficient for biochar:water (KBW of 7.82 × 10(4) L kg(-1)). This was two orders of magnitude greater than the apparent Kfoc value of the soil organic carbon:water (631 L kg(-1)). (14)C-radiorespirometry assays indicated high competence of microorganisms to mineralise (14)C-IPU in the absence of biochar (40.3 ± 0.9%). Where biochar was present (14)C-IPU mineralisation never exceeded 2%. These results indicate reduced herbicide bioaccessibility. Increasing IPU application to ×10 its recommended dose was ineffective at redressing IPU sequestration and its low bioaccessibility. Copyright © 2013 Elsevier Ltd. All rights reserved.

Estimation of polycyclic aromatic hydrocarbon concentrations in the water column based on tissue residues in mussels and salmon: An equilibrium partitioning approach

International Nuclear Information System (INIS)

Neff, J.M.; Burns, W.A.

1996-01-01

Equilibrium partitioning was used to estimate concentrations of dissolved polycyclic aromatic hydrocarbons (PAHs) in the water column from PAH residues in tissues of mussels and juvenile pink salmon collected from coastal marine waters affected by the Exxon Valdez oil spill. Estimated concentrations were within factors of 2 to 5 for fish and 5 to 10 for mussels of average total dissolved and particulate PAHs measured in concurrent water samples. Temporal trends of estimated and measured water-column PAH concentrations were comparable. Water-column PAH concentrations estimated from residues in tissues of mussels (Mytilus trossulus) were higher than estimates based on residues in tissues of juvenile pink salmon (Oncorhynchus gorbuscha). Possible reasons for this difference include seasonal variations in mussel lipid content, differences in PAH uptake and depuration rates between fish and mussels, differences in how fish and mussels interact with particulate oil, and possible short exposure times for juvenile pink salmon. All of these factors may play a role. In any event, estimates of dissolved PAHs in the water column, based on PAH residues in either fish or mussel tissue, confirm that PAH concentrations generally did not exceed water quality standards for protection of marine life

Percutaneous penetration enhancement effect of essential oil of mint (Mentha haplocalyx Briq. on Chinese herbal components with different lipophilicity

Directory of Open Access Journals (Sweden)

Jingyan Wang

2014-10-01

Conclusions: Mint oil at proper concentration could effectively facilitate percutaneous penetration of both lipophilic and hydrophilic drugs, and exhibit higher efficiency for moderate hydrophilic drugs. Mechanisms of penetration enhancement by mint oil could be explained with saturation solubility, SC/vehicle partition coefficient and the secondary structure change of SC.

PATH COEFFICIENT ANALYSIS OF SEVERAL COMPONENTS OIL YIELD IN SUNFLOWER (HELIANTHUS ANNUUS L.

Directory of Open Access Journals (Sweden)

A. MIjić

2006-06-01

Full Text Available The objective of investigation was to analyse oil yield components and their relations by simple coefficient correlations as well as direct and indirect effects to oil yield by path analysis. Twenty-four sunflower hybrids were included in the investigation and their seven traits (plant height, head diameter, 1000 seed weight, hec- tolitar mass, grain yield, oil content and oil yield. Very strong positive correlation was estimated between grain yield and oil yield, strong positive correlation between hectolitar mass and oil yield, and middle corre- lation among oil yield and: 1000 seed weight, plaint height and oil content. There was no correlation between grain yields and oil content. Grain yield showed the strongest effect to oil yield. Oil content had lower effect to oil yield. Other traits showed no significant effect to oil yield, and their effect to oil yield was covered by indirect effect of grain yield.

Water issues associated with heavy oil production.

Energy Technology Data Exchange (ETDEWEB)

Veil, J. A.; Quinn, J. J.; Environmental Science Division

2008-11-28

Crude oil occurs in many different forms throughout the world. An important characteristic of crude oil that affects the ease with which it can be produced is its density and viscosity. Lighter crude oil typically can be produced more easily and at lower cost than heavier crude oil. Historically, much of the nation's oil supply came from domestic or international light or medium crude oil sources. California's extensive heavy oil production for more than a century is a notable exception. Oil and gas companies are actively looking toward heavier crude oil sources to help meet demands and to take advantage of large heavy oil reserves located in North and South America. Heavy oil includes very viscous oil resources like those found in some fields in California and Venezuela, oil shale, and tar sands (called oil sands in Canada). These are described in more detail in the next chapter. Water is integrally associated with conventional oil production. Produced water is the largest byproduct associated with oil production. The cost of managing large volumes of produced water is an important component of the overall cost of producing oil. Most mature oil fields rely on injected water to maintain formation pressure during production. The processes involved with heavy oil production often require external water supplies for steam generation, washing, and other steps. While some heavy oil processes generate produced water, others generate different types of industrial wastewater. Management and disposition of the wastewater presents challenges and costs for the operators. This report describes water requirements relating to heavy oil production and potential sources for that water. The report also describes how water is used and the resulting water quality impacts associated with heavy oil production.

Partition thermodynamics of ionic surfactants between phosphatidylcholine vesicle and water phases

Science.gov (United States)

Chu, Shin-Chi; Hung, Chia-Hui; Wang, Shun-Cheng; Tsao, Heng-Kwong

2003-08-01

The partition of ionic surfactants (sodium alkyl sulfate and alkyl trimethyl ammonium bromide) between phosphatidylcholine vesicles and aqueous phase is investigated by simple conductometry under different temperatures. The experimental results can be well represented by the proposed regular solution theory and the thermodynamic parameters satisfy the thermodynamic consistency. The deviation from ideal partition is manifested through the effective interaction energy between lipid and surfactant wb, which is O(kT) large. It is found that wb rises as the alkyl chain is decreased for a specified head group. This is attributed to significant mismatch of chain lengths between surfactant and lipid molecules. The partition coefficient K declines with increasing temperature. The energy barrier from bilayer to aqueous phase, Δμ/kT∝ln K, is in the range of 16-26 kJ/mol. As the alkyl chain length is decreased for a given head group, Δμ is lowered by 1.3-1.5 kJ/mol per methylene group. Two independent analyses are employed to confirm this result. Using the thermodynamic parameters determined from experiments, the internal energy, entropy, and free energy of the partition process can be derived. Partition is essentially driven by the internal energy gain. The solubilizing ability, which is represented by the maximum surfactant-lipid ratio in the bilayer, Reb also decreases in accord with the K parameter. It is because the change in temperature influences the surfactant incorporation into the bilayer more than the formation of micelles.

Partitioning of Nanoparticles into Organic Phases and Model Cells

Energy Technology Data Exchange (ETDEWEB)

Posner, J.D.; Westerhoff, P.; Hou, W-C.

2011-08-25

There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basic partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like

An Integrated Approach to Characterizing Bypassed Oil in Heterogeneous and Fractured Reservoirs Using Partitioning Tracers

Energy Technology Data Exchange (ETDEWEB)

Akhil Datta-Gupta

2006-12-31

We explore the use of efficient streamline-based simulation approaches for modeling partitioning interwell tracer tests in hydrocarbon reservoirs. Specifically, we utilize the unique features of streamline models to develop an efficient approach for interpretation and history matching of field tracer response. A critical aspect here is the underdetermined and highly ill-posed nature of the associated inverse problems. We have investigated the relative merits of the traditional history matching ('amplitude inversion') and a novel travel time inversion in terms of robustness of the method and convergence behavior of the solution. We show that the traditional amplitude inversion is orders of magnitude more non-linear and the solution here is likely to get trapped in local minimum, leading to inadequate history match. The proposed travel time inversion is shown to be extremely efficient and robust for practical field applications. The streamline approach is generalized to model water injection in naturally fractured reservoirs through the use of a dual media approach. The fractures and matrix are treated as separate continua that are connected through a transfer function, as in conventional finite difference simulators for modeling fractured systems. A detailed comparison with a commercial finite difference simulator shows very good agreement. Furthermore, an examination of the scaling behavior of the computation time indicates that the streamline approach is likely to result in significant savings for large-scale field applications. We also propose a novel approach to history matching finite-difference models that combines the advantage of the streamline models with the versatility of finite-difference simulation. In our approach, we utilize the streamline-derived sensitivities to facilitate history matching during finite-difference simulation. The use of finite-difference model allows us to account for detailed process physics and compressibility effects

Partitioning of etofenprox under simulated California rice-growing conditions.

Science.gov (United States)

Vasquez, Martice E; Gunasekara, Amrith S; Cahill, Thomas M; Tjeerdema, Ronald S

2010-01-01

The pyrethroid insecticide etofenprox is of current interest to rice farmers in the Sacramento Valley owing to its effectiveness against the rice water weevil, Lissorhoptrus oryzophilus Kuschel. This study aimed to describe the partitioning of etofenprox under simulated rice field conditions by determining its Henry's law constant (H) (an estimate of volatilization) and organic carbon-normalized soil-water distribution coefficient (K(oc)) at representative field temperatures. A comparison of etofenprox and lambda-cyhalothrin is presented using a level-1 fugacity model. Experimental determination of H revealed that etofenprox partitioned onto the apparatus walls and did not significantly volatilize; the maximum value of H was estimated to be 6.81 x 10(-1) Pa m(3) mol(-1) at 25 degrees C, based on its air and water method detection limits. Calculated values for H ranged from 5.6 x 10(-3) Pa m(3) mol(-1) at 5 degrees C to 2.9 x 10(-1) Pa m(3) mol(-1) at 40 degrees C, based on estimated solubility and vapor pressure values at various temperatures. Log K(oc) values (at 25 degrees C) were experimentally determined to be 6.0 and 6.4 for Princeton and Richvale rice field soils, respectively, and were very similar to the values for other pyrethroids. Finally, temperature appears to have little influence on etofenprox sorption, as the log K(oc) for the Princeton soil at 35 degrees C was 6.1. High sorption coefficients and relatively insignificant desorption and volatilization of etofenprox suggest that its insolubility drives it to partition from water by sorbing to soils with high affinity. Offsite movement is unlikely unless transported in a bound state on suspended sediments.

Antioxidant Behavior of Olive Phenolics in Oil-in-Water Emulsions.

Science.gov (United States)

Paradiso, Vito Michele; Di Mattia, Carla; Giarnetti, Mariagrazia; Chiarini, Marco; Andrich, Lucia; Caponio, Francesco

2016-07-27

The effect of the surrounding molecular environment (β-lactoglobulin as an emulsion stabilizer and maltodextrin as a viscosity modifier) on the antioxidant activity of three olive oil phenolic compounds (PCs) in olive oil-in-water emulsions was investigated. Oxidation potential, phenolic partitioning, and radical quenching capacity were assessed in solution and in emulsion for oleuropein, hydroxytyrosol, and tyrosol; the influence of β-lactoglobulin and maltodextrin concentration was also evaluated. Finally, the observed properties were related to the oxidative stability of the emulsions containing the PCs to explain their behavior. The order hydroxytyrosol > oleuropein > tyrosol was observed among the antioxidants for both oxidation potential and radical quenching activity. Radical quenching capacity in emulsion and anodic potential were complementary indices of antioxidant effectiveness. As the intrinsic susceptibility of an antioxidant to oxidation expressed by its anodic potential decreased, the environmental conditions (molecular interactions and changes in continuous phase viscosity) played a major role in the antioxidant effectiveness in preventing hydroperoxide decomposition.

Determination of the n-octanol/water partition coefficients of weakly ionizable basic compounds by reversed-phase high-performance liquid chromatography with neutral model compounds.

Science.gov (United States)

Liang, Chao; Han, Shu-ying; Qiao, Jun-qin; Lian, Hong-zhen; Ge, Xin

2014-11-01

A strategy to utilize neutral model compounds for lipophilicity measurement of ionizable basic compounds by reversed-phase high-performance liquid chromatography is proposed in this paper. The applicability of the novel protocol was justified by theoretical derivation. Meanwhile, the linear relationships between logarithm of apparent n-octanol/water partition coefficients (logKow '') and logarithm of retention factors corresponding to the 100% aqueous fraction of mobile phase (logkw ) were established for a basic training set, a neutral training set and a mixed training set of these two. As proved in theory, the good linearity and external validation results indicated that the logKow ''-logkw relationships obtained from a neutral model training set were always reliable regardless of mobile phase pH. Afterwards, the above relationships were adopted to determine the logKow of harmaline, a weakly dissociable alkaloid. As far as we know, this is the first report on experimental logKow data for harmaline (logKow = 2.28 ± 0.08). Introducing neutral compounds into a basic model training set or using neutral model compounds alone is recommended to measure the lipophilicity of weakly ionizable basic compounds especially those with high hydrophobicity for the advantages of more suitable model compound choices and convenient mobile phase pH control. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Occurrence and partitioning of antibiotic compounds found in the water column and bottom sediments from a stream receiving two wastewater treatment plant effluents in Northern New Jersey, 2008

Energy Technology Data Exchange (ETDEWEB)

Gibs, Jacob, E-mail: jgibs@usgs.gov [U.S. Geological Survey, 810 Bear Tavern Road, West Trenton, NJ 08628 (United States); Heckathorn, Heather A. [U.S. Geological Survey, 810 Bear Tavern Road, West Trenton, NJ 08628 (United States); Meyer, Michael T. [U.S. Geological Survey, 4821 Quail Crest Place, Lawrence, KS 66049 (United States); Klapinski, Frank R.; Alebus, Marzooq; Lippincott, Robert L. [New Jersey Department of Environmental Protection, PO Box 413, Trenton, NJ 08625 (United States)

2013-08-01

An urban watershed in northern New Jersey was studied to determine the presence of four classes of antibiotic compounds (macrolides, fluoroquinolones, sulfonamides, and tetracyclines) and six degradates in the water column and bottom sediments upstream and downstream from the discharges of two wastewater treatment plants (WWTPs) and a drinking-water intake (DWI). Many antibiotic compounds in the four classes not removed by conventional WWTPs enter receiving waters and partition to stream sediments. Samples were collected at nine sampling locations on 2 days in September 2008. Two of the nine sampling locations were background sites upstream from two WWTP discharges on Hohokus Brook. Another background site was located upstream from a DWI on the Saddle River above the confluence with Hohokus Brook. Because there is a weir downstream of the confluence of Hohokus Brook and Saddle River, the DWI receives water from Hohokus Brook at low stream flows. Eight antibiotic compounds (azithromycin (maximum concentration 0.24 μg/L), ciprofloxacin (0.08 μg/L), enrofloxacin (0.015 μg/L), erythromycin (0.024 μg/L), ofloxacin (0.92 μg/L), sulfamethazine (0.018 μg/L), sulfamethoxazole (0.25 μg/L), and trimethoprim (0.14 μg/L)) and a degradate (erythromycin–H{sub 2}O (0.84 μg/L)) were detected in the water samples from the sites downstream from the WWTP discharges. The concentrations of six of the eight detected compounds and the detected degradate compound decreased with increasing distance downstream from the WWTP discharges. Azithromycin, ciprofloxacin, ofloxacin, and trimethoprim were detected in stream-bottom sediments. The concentrations of three of the four compounds detected in sediments were highest at a sampling site located downstream from the WWTP discharges. Trimethoprim was detected in the sediments from a background site. Pseudo-partition coefficients normalized for streambed sediment organic carbon concentration were calculated for azithromycin

Occurrence and partitioning of antibiotic compounds found in the water column and bottom sediments from a stream receiving two wastewater treatment plant effluents in Northern New Jersey, 2008

International Nuclear Information System (INIS)

Gibs, Jacob; Heckathorn, Heather A.; Meyer, Michael T.; Klapinski, Frank R.; Alebus, Marzooq; Lippincott, Robert L.

2013-01-01

An urban watershed in northern New Jersey was studied to determine the presence of four classes of antibiotic compounds (macrolides, fluoroquinolones, sulfonamides, and tetracyclines) and six degradates in the water column and bottom sediments upstream and downstream from the discharges of two wastewater treatment plants (WWTPs) and a drinking-water intake (DWI). Many antibiotic compounds in the four classes not removed by conventional WWTPs enter receiving waters and partition to stream sediments. Samples were collected at nine sampling locations on 2 days in September 2008. Two of the nine sampling locations were background sites upstream from two WWTP discharges on Hohokus Brook. Another background site was located upstream from a DWI on the Saddle River above the confluence with Hohokus Brook. Because there is a weir downstream of the confluence of Hohokus Brook and Saddle River, the DWI receives water from Hohokus Brook at low stream flows. Eight antibiotic compounds (azithromycin (maximum concentration 0.24 μg/L), ciprofloxacin (0.08 μg/L), enrofloxacin (0.015 μg/L), erythromycin (0.024 μg/L), ofloxacin (0.92 μg/L), sulfamethazine (0.018 μg/L), sulfamethoxazole (0.25 μg/L), and trimethoprim (0.14 μg/L)) and a degradate (erythromycin–H 2 O (0.84 μg/L)) were detected in the water samples from the sites downstream from the WWTP discharges. The concentrations of six of the eight detected compounds and the detected degradate compound decreased with increasing distance downstream from the WWTP discharges. Azithromycin, ciprofloxacin, ofloxacin, and trimethoprim were detected in stream-bottom sediments. The concentrations of three of the four compounds detected in sediments were highest at a sampling site located downstream from the WWTP discharges. Trimethoprim was detected in the sediments from a background site. Pseudo-partition coefficients normalized for streambed sediment organic carbon concentration were calculated for azithromycin, ciprofloxacin

Removal of oil from water by bentonite

International Nuclear Information System (INIS)

Moazed, H.; Viraraghavan, T.

1999-01-01

Many materials, included activated carbon, peat, coal, fiberglass, polypropylene, organoclay and bentonite have been used for removing oils and grease from water. However, bentonite has been used only rarely for this purpose. In this study Na-bentonite was used to remove oil from oil-in-water emulsions of various kinds such as standard mineral oil, cutting oils, refinery effluent and produced water from production wells at Estevan, Saskatchewan. Removal efficiencies obtained were 85 to 96 per cent for cutting oils, 84 to 86 per cent for produced water and 54 to 87 per cent for refinery effluent. Bentonite proved to be more effective in the removal of oil from oil-in-water emulsions than from actual waste waters; up to 96 percent from oil-in-water emulsions to only 87 per cent from actual waste water. The percentage of oil removed was found to be a function of the amount of bentonite added and the adsorption time up to the equilibrium time. Result also showed that the Langmuir, Freundlich and BET isotherms are well suited to describe the adsorption of oil by bentonite from the various oily waters employed in this study. 15 refs

Bayesian approach to estimate AUC, partition coefficient and drug targeting index for studies with serial sacrifice design.

Science.gov (United States)

Wang, Tianli; Baron, Kyle; Zhong, Wei; Brundage, Richard; Elmquist, William

2014-03-01

The current study presents a Bayesian approach to non-compartmental analysis (NCA), which provides the accurate and precise estimate of AUC 0 (∞) and any AUC 0 (∞) -based NCA parameter or derivation. In order to assess the performance of the proposed method, 1,000 simulated datasets were generated in different scenarios. A Bayesian method was used to estimate the tissue and plasma AUC 0 (∞) s and the tissue-to-plasma AUC 0 (∞) ratio. The posterior medians and the coverage of 95% credible intervals for the true parameter values were examined. The method was applied to laboratory data from a mice brain distribution study with serial sacrifice design for illustration. Bayesian NCA approach is accurate and precise in point estimation of the AUC 0 (∞) and the partition coefficient under a serial sacrifice design. It also provides a consistently good variance estimate, even considering the variability of the data and the physiological structure of the pharmacokinetic model. The application in the case study obtained a physiologically reasonable posterior distribution of AUC, with a posterior median close to the value estimated by classic Bailer-type methods. This Bayesian NCA approach for sparse data analysis provides statistical inference on the variability of AUC 0 (∞) -based parameters such as partition coefficient and drug targeting index, so that the comparison of these parameters following destructive sampling becomes statistically feasible.

The distribution and partitioning of common antibiotics in water and sediment of the Pearl River Estuary, South China.

Science.gov (United States)

Liang, Ximei; Chen, Baowei; Nie, Xiangping; Shi, Zhen; Huang, Xiaoping; Li, Xiangdong

2013-09-01

Antibiotics released into the aquatic environment play an important role in the spread of antibiotic resistance. In the Pearl River Estuary (PRE) and the coastal zone, the concentrations of antibiotics decreased from the Pearl River to the estuary, suggesting that antibiotics primarily originated from river tributaries and terrigenous sources. Within the PRE area, the concentrations of antibiotics in water were higher in the west coast than the east side, reflecting the high density of anthropogenic activities and hydraulic conditions along the west riverbank. Seasonal variations were also observed for most of detected antibiotics in water. The pseudo-partitioning coefficient of norfloxacin had a good correlation with the TOC content of sediments, as did erythromycin-H2O with the pH of water. The results suggest that environmental conditions can significantly affect the distribution of antibiotics between water and sediment. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effect of α-lactalbumin and β-lactoglobulin on the oxidative stability of 10% fish oil-in-water emulsions depends on pH

DEFF Research Database (Denmark)

Horn, Anna Frisenfeldt; Wulff, Tune; Nielsen, Nina Skall

2013-01-01

The objective of this study was to investigate the influence of pH on lipid oxidation and protein partitioning in 10% fish oil-in-water emulsions prepared with different whey protein isolates with varying ratios of α-lactalbumin and β-lactoglobulin. Results showed that an increase in pH increased...

Partitioning of selected antioxidants in mayonnaise

DEFF Research Database (Denmark)

Jacobsen, Charlotte; Schwarz, K.; Stockmann, H.

1999-01-01

This study examined partitioning of alpha-, beta-, and gamma- tocopherol and six polar antioxidants (Trolox, ferulic acid, caffeic acid, propyl gallate, gallic acid, and catechin) in mayonnaise. Partitioning of antioxidants between different phases was determined after separation of mayonnaise...... acid and catechin) to 83% (Trolox). Accordingly, proportions of 6% (Trolox) to 80% (gallic acid and catechin) were found in the aqueous phase. Similar trends were observed after dialysis. After ultracentrifugation, large proportions of polar antioxidants were found in the "emulsion phase...... by either (a) centrifugation + ultracentrifugation or (b) centrifugation + dialysis. Antioxidants partitioned in accordance with their chemical structure and polarity: Tocopherols were concentrated in the oil phase (93-96%), while the proportion of polar antioxidants in the oil phase ranged from 0% (gallic...

The search for reliable aqueous solubility (Sw) and octanol-water partition coefficient (Kow) data for hydrophobic organic compounds; DDT and DDE as a case study

Science.gov (United States)

Pontolillo, James; Eganhouse, R.P.

2001-01-01

The accurate determination of an organic contaminant?s physico-chemical properties is essential for predicting its environmental impact and fate. Approximately 700 publications (1944?2001) were reviewed and all known aqueous solubilities (Sw) and octanol-water partition coefficients (Kow) for the organochlorine pesticide, DDT, and its persistent metabolite, DDE were compiled and examined. Two problems are evident with the available database: 1) egregious errors in reporting data and references, and 2) poor data quality and/or inadequate documentation of procedures. The published literature (particularly the collative literature such as compilation articles and handbooks) is characterized by a preponderance of unnecessary data duplication. Numerous data and citation errors are also present in the literature. The percentage of original Sw and Kow data in compilations has decreased with time, and in the most recent publications (1994?97) it composes only 6?26 percent of the reported data. The variability of original DDT/DDE Sw and Kow data spans 2?4 orders of magnitude, and there is little indication that the uncertainty in these properties has declined over the last 5 decades. A criteria-based evaluation of DDT/DDE Sw and Kow data sources shows that 95?100 percent of the database literature is of poor or unevaluatable quality. The accuracy and reliability of the vast majority of the data are unknown due to inadequate documentation of the methods of determination used by the authors. [For example, estimates of precision have been reported for only 20 percent of experimental Sw data and 10 percent of experimental Kow data.] Computational methods for estimating these parameters have been increasingly substituted for direct or indirect experimental determination despite the fact that the data used for model development and validation may be of unknown reliability. Because of the prevalence of errors, the lack of methodological documentation, and unsatisfactory data

Phase equilibrium data for systems composed of oregano essential oil compounds and hydroalcoholic solvents at T = 298.2 K

International Nuclear Information System (INIS)

Capellini, Maria C.; Carvalho, Fernanda H.; Koshima, Cristina C.; Aracava, Keila K.; Gonçalves, Cintia B.; Rodrigues, Christianne E.C.

2015-01-01

Highlights: • (Liquid + liquid) equilibrium data for p-cymene, thymol, terpinen-4-ol, α-terpineol, ethanol and water were determined. • Complete second order models were fitted to the experimental data. • Distribution coefficients of thymol, terpinen-4-ol and α-terpineol in pure and mixed solute were evaluated. • Mass fractions of oxygenated compounds and water influenced the distribution coefficients of the essential oil components. • NRTL and UNIQUAC thermodynamic models satisfactorily describe the partition of components and solvent selectivity. - Abstract: The deterpenation process of essential oils consists of terpene removal and a consequent concentration of oxygenated compounds, which increases the sensorial quality, the aromatic potential and the oxidative stability of the oil. Deterpenation of oregano (Origanum vulgare L., Lamiaceae) essential oil, which has been used extensively as a popular medication and as an antimicrobial, antifungal, antimutagenic and a powerful antioxidant agent, can be performed by (liquid + liquid) extraction using hydroalcoholic solvents. This research presents (liquid + liquid) equilibrium data for model systems composed of p-cymene, thymol, terpinen-4-ol and α-terpineol, some of the main components of oregano essential oil, using hydrous ethanol as the solvent with the water mass fraction ranging from 0.28 to 0.41 at T = (298.2 ± 0.1) K. The results show that an increase in the hydration of the alcoholic solvent causes a negative influence on the values of the distribution coefficient for the three oxygenated compounds (thymol, terpinen-4-ol and α-terpineol), with an increase in solvent selectivity. An increase in the content of oxygenated compounds in the terpene-rich phase reduces their distribution coefficients and the selectivity values. In addition, binary interaction parameters were estimated correlating the experimental data using the NRTL and UNIQUAC thermodynamic models, and the global deviations were

Performance of chromatographic systems to model soil-water sorption.

Science.gov (United States)

Hidalgo-Rodríguez, Marta; Fuguet, Elisabet; Ràfols, Clara; Rosés, Martí

2012-08-24

A systematic approach for evaluating the goodness of chromatographic systems to model the sorption of neutral organic compounds by soil from water is presented in this work. It is based on the examination of the three sources of error that determine the overall variance obtained when soil-water partition coefficients are correlated against chromatographic retention factors: the variance of the soil-water sorption data, the variance of the chromatographic data, and the variance attributed to the dissimilarity between the two systems. These contributions of variance are easily predicted through the characterization of the systems by the solvation parameter model. According to this method, several chromatographic systems besides the reference octanol-water partition system have been selected to test their performance in the emulation of soil-water sorption. The results from the experimental correlations agree with the predicted variances. The high-performance liquid chromatography system based on an immobilized artificial membrane and the micellar electrokinetic chromatography systems of sodium dodecylsulfate and sodium taurocholate provide the most precise correlation models. They have shown to predict well soil-water sorption coefficients of several tested herbicides. Octanol-water partitions and high-performance liquid chromatography measurements using C18 columns are less suited for the estimation of soil-water partition coefficients. Copyright © 2012 Elsevier B.V. All rights reserved.

Development of polyparameter linear free energy relationship models for octanol-air partition coefficients of diverse chemicals.

Science.gov (United States)

Jin, Xiaochen; Fu, Zhiqiang; Li, Xuehua; Chen, Jingwen

2017-03-22

The octanol-air partition coefficient (K OA ) is a key parameter describing the partition behavior of organic chemicals between air and environmental organic phases. As the experimental determination of K OA is costly, time-consuming and sometimes limited by the availability of authentic chemical standards for the compounds to be determined, it becomes necessary to develop credible predictive models for K OA . In this study, a polyparameter linear free energy relationship (pp-LFER) model for predicting K OA at 298.15 K and a novel model incorporating pp-LFERs with temperature (pp-LFER-T model) were developed from 795 log K OA values for 367 chemicals at different temperatures (263.15-323.15 K), and were evaluated with the OECD guidelines on QSAR model validation and applicability domain description. Statistical results show that both models are well-fitted, robust and have good predictive capabilities. Particularly, the pp-LFER model shows a strong predictive ability for polyfluoroalkyl substances and organosilicon compounds, and the pp-LFER-T model maintains a high predictive accuracy within a wide temperature range (263.15-323.15 K).

Genotypic Correlation and Path Analysis of Some Traits related to Oil Yield and Grain Yield in Canola (Brassica napus L. under Non-stress and Water Deficit Stress Conditions

Directory of Open Access Journals (Sweden)

A Ismaili

2017-03-01

between seed yield and different characters were subjected to path coefficient analysis separately for partitioning these values into direct and indirect effects. Step-wise regression technique was used to determine the best model, which accounted for variation exist in plant seed and oil yield as dependent variables in separate analysis. Direct and indirect effects of traits entered to regression model were determined by using path coefficient analysis. Results and Discussion Results of this study showed significant differences among all genotypes performances, and also stress condition caused a significant decrease in performance of all studied traits. The highest seed yield obtained from Geronimo and Dante (with 3668 and 3505 kg.ha-1, respectively under non stress condition, and the highest seed yield obtained from Zarfam and Dante (with 2948 and 2860 kg ha-1, respectively under drought stress condition. Genotype Licord produced the highest oil content, which was significantly higher than that produced by other genotypes in either regime. Genotypic and phenotypic correlation coefficients were estimated between all traits and using stepwise regression, best model was introduced for two conditions. Under Non-stress condition, the average of genetic correlations between grain yield and silique length was high and positive (0.92**, suggesting that the selection of prolific plants resulted in a gain of selection for yield. Under water deficit stress condition, a negative average of genetic correlations (-0.28 was observed for grain yield and days to maturity. Path analysis based on the genotypic correlation under non-stress conditions between grain yield and other traits showed that number of pods per plant and pod length had direct effects on grain yield, while under drought conditions, pod length and plant height had important direct effects. Results of path analysis for oil yield under non-stress and stress conditions showed that grain yield had the most direct effect on

Improving GC-PPC-SAFT equation of state for LLE of hydrocarbons and oxygenated compounds with water

DEFF Research Database (Denmark)

Nguyen, Thanh-Binh; Jean-Charles, De Hemptinne; Creton, Benoit

2014-01-01

, uαβ, and wαβ are fitted on mutual solubilities of water and organic compounds. The regressed values which are obtained for each chemical family, are subsequently used for predicting infinite dilution activity coefficient in water and n-octanol/water partition coefficient.In general, the results...... obtained are very much improved compared to the predictive approach discussed previously [Nguyen et al. Ind. Eng. Chem. Res. 52 (2013) 7014-7029]. The global deviation values on the decimal log scale for infinite dilution activity coefficient in water, water solubility and n-octanol/water partition...

Review of the partitioning of chemicals into different plastics: Consequences for the risk assessment of marine plastic debris

International Nuclear Information System (INIS)

O'Connor, Isabel A.; Golsteijn, Laura; Hendriks, A. Jan

2016-01-01

Marine plastic debris are found worldwide in oceans and coastal areas. They degrade only slowly and contain chemicals added during manufacture or absorbed from the seawater. Therefore, they can pose a long-lasting contaminant source and potentially transfer chemicals to marine organisms when ingested. In order to assess their risk, the contaminant concentration in the plastics needs to be estimated and differences understood. We collected from literature plastic water partition coefficients of various organic chemicals for seven plastic types: polydimethylsiloxane (PDMS), high-density, low-density and ultra-high molecular weight polyethylene (LDPE, HDPE, UHMWPE), polystyrene (PS), polypropylene (PP), and polyvinyl chloride (PVC). Most data was available for PDMS (1060) and LDPE (220), but much less for the remaining plastics (73). Where possible, regression models were developed and the partitioning was compared between the different plastic types. The partitioning of chemicals follows the order of LDPE ≈ HDPE ≥ PP > PVC ≈ PS. Data describing the impact of weathering are urgently needed. - Highlights: • Comparison of organic chemicals partitioning into seven plastic types • Linear correlation between plastic-water partition coefficient K pw and K ow • More data is needed for polypropylene, polystyrene and polyvinyl chloride. • In all plastic types, most K pw were similar to/smaller than the corresponding K ow .

Multivariate weighted recurrence network inference for uncovering oil-water transitional flow behavior in a vertical pipe.

Science.gov (United States)

Gao, Zhong-Ke; Yang, Yu-Xuan; Cai, Qing; Zhang, Shan-Shan; Jin, Ning-De

2016-06-01

Exploring the dynamical behaviors of high water cut and low velocity oil-water flows remains a contemporary and challenging problem of significant importance. This challenge stimulates us to design a high-speed cycle motivation conductance sensor to capture spatial local flow information. We systematically carry out experiments and acquire the multi-channel measurements from different oil-water flow patterns. Then we develop a novel multivariate weighted recurrence network for uncovering the flow behaviors from multi-channel measurements. In particular, we exploit graph energy and weighted clustering coefficient in combination with multivariate time-frequency analysis to characterize the derived complex networks. The results indicate that the network measures are very sensitive to the flow transitions and allow uncovering local dynamical behaviors associated with water cut and flow velocity. These properties render our method particularly useful for quantitatively characterizing dynamical behaviors governing the transition and evolution of different oil-water flow patterns.

Evaluating oil/water separators

International Nuclear Information System (INIS)

Murdoch, M.A.

1993-01-01

Four commercially available oil/water separators were tested at an oil refinery test facility. The separators were the Alfa-Laval OFPX 413 disk-stack centrifuge, the Conoco Vortoil hydrocyclone system, International Separation Technology's Intr-Septor 250, and a modified Flo Trend gravity separator. Each machine was tested against mixtures of salt water and crude oil, and mixtures of salt water and a water-in-oil emulsion. The impact on separator performance from simulated sea motion, and from the addition of emulsion breakers and debris to the influent, were also evaluated. The test equipment, instrumentation, analysis facilities, test plans, and procedures to conduct the tests are described, but test results are not reported. Recommendations for improved test procedures are included. The inability to accurately monitor flow rates was found to have the greatest negative impact on test performance and results. Aspects of the test program that worked well included the use of flexible and semi-rigid hoses for customizing the test setups, the use of modular and leased tanks, and the sea motion simulator swing table design. 3 refs., 2 tabs

40 CFR 63.686 - Standards: Oil-water and organic-water separators.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 10 2010-07-01 2010-07-01 false Standards: Oil-water and organic-water... Operations § 63.686 Standards: Oil-water and organic-water separators. (a) The provisions of this section apply to the control of air emissions from oil-water separators and organic-water separators for which...

Partitioning of polar and non-polar neutral organic chemicals into human and cow milk.

Science.gov (United States)

Geisler, Anett; Endo, Satoshi; Goss, Kai-Uwe

2011-10-01

The aim of this work was to develop a predictive model for milk/water partition coefficients of neutral organic compounds. Batch experiments were performed for 119 diverse organic chemicals in human milk and raw and processed cow milk at 37°C. No differences (milk were observed. The polyparameter linear free energy relationship model fit the calibration data well (SD=0.22 log units). An experimental validation data set including hormones and hormone active compounds was predicted satisfactorily by the model. An alternative modelling approach based on log K(ow) revealed a poorer performance. The model presented here provides a significant improvement in predicting enrichment of potentially hazardous chemicals in milk. In combination with physiologically based pharmacokinetic modelling this improvement in the estimation of milk/water partitioning coefficients may allow a better risk assessment for a wide range of neutral organic chemicals. Copyright © 2011 Elsevier Ltd. All rights reserved.

The influence of the surface composition of mixed monolayer films on the evaporation coefficient of water.

Science.gov (United States)

Miles, Rachael E H; Davies, James F; Reid, Jonathan P

2016-07-20

We explore the dependence of the evaporation coefficient of water from aqueous droplets on the composition of a surface film, considering in particular the influence of monolayer mixed component films on the evaporative mass flux. Measurements with binary component films formed from long chain alcohols, specifically tridecanol (C13H27OH) and pentadecanol (C15H31OH), and tetradecanol (C14H29OH) and hexadecanol (C16H33OH), show that the evaporation coefficient is dependent on the mole fractions of the two components forming the monolayer film. Immediately at the point of film formation and commensurate reduction in droplet evaporation rate, the evaporation coefficient is equal to a mole fraction weighted average of the evaporation coefficients through the equivalent single component films. As a droplet continues to diminish in surface area with continued loss of water, the more-soluble, shorter alkyl chain component preferentially partitions into the droplet bulk with the evaporation coefficient tending towards that through a single component film formed simply from the less-soluble, longer chain alcohol. We also show that the addition of a long chain alcohol to an aqueous-sucrose droplet can facilitate control over the degree of dehydration achieved during evaporation. After undergoing rapid gas-phase diffusion limited water evaporation, binary aqueous-sucrose droplets show a continued slow evaporative flux that is limited by slow diffusional mass transport within the particle bulk due to the rapidly increasing particle viscosity and strong concentration gradients that are established. The addition of a long chain alcohol to the droplet is shown to slow the initial rate of water loss, leading to a droplet composition that remains more homogeneous for a longer period of time. When the sucrose concentration has achieved a sufficiently high value, and the diffusion constant of water has decreased accordingly so that bulk phase diffusion arrest occurs in the monolayer

Anion and cation partitioning between olivine, plagioclase phenocrysts and the host magma

International Nuclear Information System (INIS)

Yurimoto, Hisayoshi; Sueno, Shigeho

1984-01-01

Partition coefficients for -1, -2, -3, +1, +2, +3, +4 and +5 valent ions between the groundmass of tholeiite basalt and coexisting olivine and plagioclase phenocrysts from the Mid-Atlantic Ridge have been determined by secondary ion mass spectrometry. The present cation partitioning strongly supports the 'crystal structure control' mechanism. The partition coefficient for an anion is also under control of the crystal structure, so that each of the cation and anion positions in the crystal structure gives rise to a parabola-shaped peak on the partition coefficient vs. ionic radius diagram. (author)

Measurements of activity coefficients at infinite dilution for organic solutes and water in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide

International Nuclear Information System (INIS)

Domańska, Urszula; Lukoshko, Elena Vadimovna

2013-01-01

Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • 62 organic solvents and water in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide. • High capacity for thiophene, 1.37 at T = 328.15 K. • Possible entrainer for extraction of sulfur, or nitrogen compounds from fuels. • The excess thermodynamic functions and the gas–liquid partition coefficients were calculated. -- Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 62 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, acetonitrile, pyridine and 1-nitropropane in the ionic liquid 1-butyl-1-methylpyrrolidinium tricyanomethanide, [BMPYR][TCM] were determined by gas–liquid chromatography at six temperatures over the range of (318.15 to 368.15) K. The partial molar excess Gibbs free energy, ΔG 1 E ∞, enthalpy ΔH 1 E ∞, and entropy term T ref ΔS 1 E ,∞ at infinite dilution were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The densities of [BMPYR][TCM] were measured within temperature range from 318.15 K to 368.15 K. The gas–liquid partition coefficients, K L were calculated for all solutes. The values of selectivity for few separation problems as hexane/benzene, cyclohexane/benzene, heptane/thiophene were calculated from γ 13 ∞ and compared to literature values for N-methyl-2-pyrrolidinone (NMP), sulfolane, and other ionic liquids based on [BMPYR] + cation. In comparison with the former measured ILs, [BMPYR][TCM] present quite high selectivity for the separation of aromatic hydrocarbons and aliphatics hydrocarbons, an average capacity for benzene. The data presented here shows that [BMPYR][TCM] ionic liquid can be used as an alternative solvent for the separation of thiophene from the aliphatic hydrocarbons

Partitioning Water Vapor and Carbon Dioxide Fluxes using Correlation Analysis

Science.gov (United States)

Scanlon, T. M.

2008-12-01

A variety of methods are currently available to partition water vapor fluxes (into components of transpiration and direct evaporation) and carbon dioxide fluxes (into components of photosynthesis and respiration), using chambers, isotopes, and regression modeling approaches. Here, a methodology is presented that accounts for correlations between high-frequency measurements of water vapor (q) and carbon dioxide (c) concentrations being influenced by their non-identical source-sink distributions and the relative magnitude of their constituent fluxes. Flux-variance similarity assumptions are applied separately to the stomatal and the non-stomatal exchange, and the flux components are identified by considering the q-c correlation. Water use efficiency for the vegetation, and how it varies with respect to vapor pressure deficit, is the only input needed for this approach that uses standard eddy covariance measurements. The method is demonstrated using data collected over a corn field throughout a growing season. In particular, the research focuses on the partitioning of the water flux with the aim of improving how direct evaporation is handled in soil-vegetation- atmosphere transfer models over the course of wetting and dry-down cycles.

Limiting partition coefficients of solutes in biphasic trihexyltetradecylphosphonium chloride ionic liquid-supercritical CO2 system: measurement and LSER-based correlation

Czech Academy of Sciences Publication Activity Database

Planeta, Josef; Karásek, Pavel; Roth, Michal

2007-01-01

Roč. 111, č. 26 (2007), s. 7620-7625 ISSN 1520-6106 R&D Projects: GA AV ČR KJB400310504; GA ČR GA203/05/2106; GA ČR GA203/07/0886 Institutional research plan: CEZ:AV0Z40310501 Keywords : phosphonium ionic liquid * supercritical carbon dioxide * solute partition coefficient Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 4.086, year: 2007

Determining the water cut and water salinity in an oil-water flowstream by measuring the sulfur content of the produced oil

International Nuclear Information System (INIS)

Smith, H.D.; Arnold, D.M.

1980-01-01

A technique for detecting water cut and water salinity in an oil/water flowstream in petroleum refining and producing operations is described. The fluid is bombarded with fast neutrons which are slowed down and then captured producing gamma spectra characteristic of the fluid material. Analysis of the spectra indicates the relative presence of the elements sulfur, hydrogen and chlorine and from the sulfur measurement, the oil cut (fractional oil content) of the fluid is determined, enabling the water cut to be found. From the water cut, water salinity can also be determined. (U.K.)

Development of a New Drag Coefficient Model for Oil and Gas ...

African Journals Online (AJOL)

Development of a New Drag Coefficient Model for Oil and Gas Multiphase Fluid Systems. ... a helpful Frequently Asked Questions about PDFs. Alternatively, you can download the PDF file directly to your computer, from where it can be opened using a PDF reader. To download the PDF, click the Download link above.

Nylon 6,6 Nonwoven Fabric Separates Oil Contaminates from Oil-in-Water Emulsions.

Directory of Open Access Journals (Sweden)

Ryan A Ortega

Full Text Available Industrial oil spills into aquatic environments can have catastrophic environmental effects. First responders to oil spills along the coast of the Gulf of Mexico in the southern United States have used spunbond nylon fabric bags and fences to separate spilled oil and oil waste from contaminated water. Low area mass density spunbond nylon is capable of sorbing more than 16 times its mass in low viscosity crude oil and more than 26 times its mass in higher viscosity gear lube oil. Nylon bags separated more than 95% of gear lube oil contaminate from a 4.5% oil-in-water emulsion. Field testing of spunbond nylon fences by oil spill first responders has demonstrated the ability of this material to contain the oily contaminate while allowing water to flow through. We hypothesize that the effectiveness of nylon as an oil filter is due to the fact that it is both more oleophilic and more hydrophilic than other commonly used oil separation materials. The nylon traps oil droplets within the fabric or on the surface, while water droplets are free to flow through the fabric to the water on the opposite side of the fabric.

Oil adsorbing package, also procedure to remove oil from a water surface

Energy Technology Data Exchange (ETDEWEB)

1971-05-01

A method is given to remove oil from water to prevent water pollution. Use is made of an oil-adsorbing packet having a specific gravity which is lower than the specific gravity of water. The hull is manufactured from any material which is not a water-insoluble nonpolar material. The hull is partly permeable to water and encloses a solid oil-adsorbing compound having a large adsorbing surface. (10 claims)

Effect of vehicles and sodium lauryl sulphate on xenobiotic permeability and stratum corneum partitioning in porcine skin

International Nuclear Information System (INIS)

Merwe, Deon van der; Riviere, Jim E.

2005-01-01

Dermal contact with potentially toxic agricultural and industrial chemicals is a common hazard encountered in occupational, accidental spill and environmental contamination scenarios. Different solvents and chemical mixtures may influence dermal absorption. The effects of sodium lauryl sulphate (SLS) on the stratum corneum partitioning and permeability in porcine skin of 10 agricultural and industrial chemicals in water, ethanol and propylene glycol were investigated. The chemicals were phenol, p-nitrophenol, pentachlorophenol, methyl parathion, ethyl parathion, chlorpyrifos, fenthion, simazine, atrazine and propazine. SLS decreased partitioning into stratum corneum from water for lipophilic compounds, decreased partitioning from propylene glycol and did not alter partitioning from ethanol. SLS effects on permeability were less consistent, but generally decreased permeability from water, increased permeability from ethanol and had an inconsistent effect on permeability from propylene glycol. It was concluded that, for the compounds tested, partitioning into the stratum corneum was determined by the relative solubility of the solute in the donor solvent and the stratum corneum lipids. Permeability, however, reflected the result of successive, complex processes and was not predictable from stratum corneum partitioning alone. Addition of SLS to solvents altered partitioning and absorption characteristics across a range of compounds, which indicates that partition coefficients or skin permeability from neat chemical exposure should be used with caution in risk assessment procedures for chemical mixtures

A new submarine oil-water separation system

Science.gov (United States)

Cai, Wen-Bin; Liu, Bo-Hong

2017-12-01

In order to solve the oil field losses of environmental problems and economic benefit caused by the separation of lifting production liquid to offshore platforms in the current offshore oil production, from the most basic separation principle, a new oil-water separation system has been processed of adsorption and desorption on related materials, achieving high efficiency and separation of oil and water phases. And the submarine oil-water separation device has been designed. The main structure of the device consists of gas-solid phase separation device, period separating device and adsorption device that completed high efficiency separation of oil, gas and water under the adsorption and desorption principle, and the processing capacity of the device is calculated.

The impact of aerosol composition on the particle to gas partitioning of reactive mercury.

Science.gov (United States)

Rutter, Andrew P; Schauer, James J

2007-06-01

A laboratory system was developed to study the gas-particle partitioning of reactive mercury (RM) as a function of aerosol composition in synthetic atmospheric particulate matter. The collection of RM was achieved by filter- and sorbent-based methods. Analyses of the RM collected on the filters and sorbents were performed using thermal extraction combined with cold vapor atomic fluorescence spectroscopy (CVAFS), allowing direct measurement of the RM load on the substrates. Laboratory measurements of the gas-particle partitioning coefficients of RM to atmospheric aerosol particles revealed a strong dependence on aerosol composition, with partitioning coefficients that varied by orders of magnitude depending on the composition of the particles. Particles of sodium nitrate and the chlorides of potassium and sodium had high partitioning coefficients, shifting the RM partitioning toward the particle phase, while ammonium sulfate, levoglucosan, and adipic acid caused the RM to partition toward the gas phase and, therefore, had partitioning coefficients that were lower by orders of magnitude.

Oil spill research : salt water and fresh water

International Nuclear Information System (INIS)

Goodman, R.

2006-01-01

The difference in oil spill response activities between marine and freshwater environments were reviewed. Although containment, recovery and in-situ burning remain the same in both environments, the fate of oil is different due to water density and salinity considerations. The lower energy of lakes and the lack of major currents changes the advection of the oil. Rivers have high currents, and wind speed and direction are highly influenced by topographic effects. Tidal action is not a consideration for the inland situation, but water levels in rivers can change due to sudden rain events or the action of control devices upstream from the spill. Typically, the volume of oil released in freshwater environments is lower than in marine tanker situations, but spills from pipelines or a major train derailment can exceed 1000 m 3 . Since the use of water for human consumption and irrigation is another important factor in inland spills, it is important to have a means of obtaining information on the dynamics of spills and a system for archiving the response activities, such as the shoreline cleanup assessment technique (SCAT)and resulting cleanup. It was suggested that research studies must be undertaken to improve response strategies for freshwater spills. These include the dynamics of oil in freshwater environments such as rivers, lakes and sloughs; the role of oil-fine interactions in freshwater situations; the process involved in the formation of tar balls; and, the dynamics of oil in a freshwater situation. The response techniques that must be developed to improve the response to freshwater spills include techniques to remove oil from the bottom; techniques to filter and remove oil from the water column; and, development and testing of dispersants for freshwater environments

Linking biosensor responses to Cd, Cu and Zn partitioning in soils

International Nuclear Information System (INIS)

Dawson, J.J.C.; Campbell, C.D.; Towers, W.; Cameron, C.M.; Paton, G.I.

2006-01-01

Soils bind heavy metals according to fundamental physico-chemical parameters. Bioassays, using bacterial biosensors, were performed in pore waters extracted from 19 contrasting soils individually amended with Cd, Cu and Zn concentrations related to the EU Sewage Sludge Directive. The biosensors were responsive to pore waters extracted from Zn amended soils but less so to those of Cu and showed no toxicity to pore water Cd at these environmentally relevant amended concentrations. Across the range of soils, the solid-solution heavy metal partitioning coefficient (K d ) decreased (p d values. Gompertz functions of Cu and Zn, K d values against luminescence explained the relationship between heavy metals and biosensors. Consequently, biosensors provide a link between biologically defined hazard assessments of metals and standard soil-metal physico-chemical parameters for determining critical metal loadings in soils. - Biosensors link biological hazard assessments of metals in soils with physico-chemical partitioning

Water isotope partitioning and ecohydrologic separation in mixed conifer forest explored with a centrifugation water extraction method

Science.gov (United States)

Bowers, W.; Mercer, J.; Pleasants, M.; Williams, D. G.

2017-12-01

Isotopic partitioning of water within soil into tightly and loosely bound fractions has been proposed to explain differences between isotopic water sources used by plants and those that contribute to streams and ground water, the basis for the "two water worlds" hypothesis. We examined the isotope ratio values of water in trees, bulk soil, mobile water collected from soil lysimeters, stream water, and GW at three different hillslopes in a mixed conifer forest in southeastern Wyoming, USA. Hillslopes differed in aspect and topographic position with corresponding differences in surface energy balance, snowmelt timing, and duration of soil moisture during the dry summer. The isotopic results support the partitioning of water within the soil; trees apparently used a different pool of water for transpiration than that recovered from soil lysimeters and the source was not resolved with the isotopic signature of the water that was extracted from bulk soil via cryogenic vacuum distillation. Separating and measuring the isotope ratios values in these pools would test the assumption that the tightly bound water within the soil has the same isotopic signature as the water transpired by the trees. We employed a centrifugation approach to separate water within the soil held at different tensions by applying stepwise increases in rotational velocity and pressures to the bulk soil samples. Effluent and the remaining water (cryogenically extracted) at each step were compared. We first applied the centrifugation method in a simple lab experiment using sandy loam soil and separate introductions of two isotopically distinct waters. We then applied the method to soil collected from the montane hillslopes. For the lab experiment, we predicted that effluents would have distinct isotopic signatures, with the last effluent and extracted water more closely representing the isotopic signature of the first water applied. For our field samples, we predicted that the isotopic signature of the

Partitioning of L-methionine in aqueous two-phase systems containing poly(propylene glycol) and sodium phosphate salts

International Nuclear Information System (INIS)

Salabat, Alireza; Sadeghi, Rahmat; Moghadam, Somayeh Tiani; Jamehbozorg, Bahman

2011-01-01

Highlights: → Thermodynamics parameters for partitioning of L-methionine in ATPS. → Investigation of different effects on partition coefficient of the amino acid. → Propose the best condition for L-methionine partitioning. - Abstract: The partitioning behavior of L-methionine has been studied in aqueous two-phase systems of (poly(propylene glycol) + sodium phosphate salts + H 2 O) at different temperatures. The salts used were sodium di-hydrogen phosphate (NaH 2 PO 4 ), di-sodium hydrogen phosphate (Na 2 HPO 4 ) and tri-sodium phosphate (Na 3 PO 4 ). The effects of tie line length, salt type, and temperature on the partition coefficient of this amino acid have been studied. In addition, thermodynamic parameters (ΔH o , ΔS o and ΔG o ) as a function of temperature were calculated. The results showed that increasing tie line length led to decreasing of the partition coefficient. We also showed that the partition coefficients of the amino acid in the systems containing Na 3 PO 4 are greater than the other two salts. Moreover, it is verified that increasing temperature led to decreasing the partition coefficient. The experimental partition coefficient data are correlated using a modified virial-type model.

A flow-through aqueous standard generation system for thin film microextraction investigations of UV filters and biocides partitioning to different environmental compartments

International Nuclear Information System (INIS)

Ahmadi, Fardin; Sparham, Chris; Pawliszyn, Janusz

2017-01-01

In this paper problems associated with preparation of aqueous standard of highly hydrophobic compounds such as partial precipitation, being lost on the surfaces, low solubility in water and limited sample volume for accurate determination of their distribution coefficients are addressed. The following work presents two approaches that utilize blade thin film microextraction (TFME) to investigate partitioning of UV filters and biocides to humic acid (dissolved organic carbon) and sediment. A steady-state concentration of target analytes in water was generated using a flow-through aqueous standard generation (ASG) system. Dialysis membranes, a polytetrafluoroethylene permeation tube, and a frit porous (0.5 μm) coated by epoxy glue were basic elements used for preparation of the ASG system. In the currently presented study, negligible depletion TFME using hydrophilic-lipophilic balance (HLB) and octadecyl silica-based (C18) sorbents was employed towards the attainment of free concentration values of target analytes in the studied matrices. Thin film geometry provided a large volume of extraction phase, which improved the sensitivity of the method towards highly matrix-bound analytes. Extractions were performed in the equilibrium regime so as to prevent matrix effects and with aims to reach maximum method sensitivity for all analytes under study. Partitioning of analytes on dissolved organic carbon (DOC) was investigated in ASG to facilitate large sample volume conditions. Binding percentages and DOC distribution coefficients (Log K DOC ) ranged from 20 to 98% and 3.71–6.72, respectively. Furthermore, sediment-water partition coefficients (K d ), organic-carbon normalized partition coefficients (Log K OC ), and DOC distribution coefficients (Log K DOC ) were investigated in slurry sediment, and ranged from 33 to 2860, 3.31–5.24 and 4.52–5.75 Lkg -1 , respectively. The obtained results demonstrated that investigations utilizing ASG and TFME can yield reliable

Partitioning of water flux in a Sierra Nevada ponderosa pine plantation

Science.gov (United States)

Kurpius, M.R.; Panek, J.A.; Nikolov, N.T.; McKay, M.; Goldstein, Allen H.

2003-01-01

The weather patterns of the west side of the Sierra Nevada Mountains (cold, wet winters and hot, dry summers) strongly influence how water is partitioned between transpiration and evaporation and result in a specific strategy of water use by ponderosa pine trees (Pinus ponderosa) in this region. To investigate how year-round water fluxes were partitioned in a young ponderosa pine ecosystem in the Sierra Nevada Mountains, water fluxes were continually measured from June 2000 to May 2001 using a combination of sap flow and eddy covariance techniques (above- and below-canopy). Water fluxes were modeled at our study site using a biophysical model, FORFLUX. During summer and fall water fluxes were equally partitioned between transpiration and soil evaporation while transpiration dominated the water fluxes in winter and spring. The trees had high rates of canopy conductance and transpiration in the early morning and mid-late afternoon and a mid-day depression during the dry season. We used a diurnal centroid analysis to show that the timing of high canopy conductance and transpiration relative to high vapor pressure deficit (D) shifted with soil moisture: during periods of low soil moisture canopy conductance and transpiration peaked early in the day when D was low. Conversely, during periods of high soil moisture canopy conductance and transpiration peaked at the same time or later in the day than D. Our observations suggest a general strategy by the pine trees in which they maximize stomatal conductance, and therefore carbon fixation, throughout the day on warm sunny days with high soil moisture (i.e. warm periods in winter and late spring) and maximize stomatal conductance and carbon fixation in the morning through the dry periods. FORFLUX model estimates of evaporation and transpiration were close to measured/calculated values during the dry period, including the drought, but underestimated transpiration and overestimated evaporation during the wet period. ?? 2003

Thermal conductivity coefficients of water and heavy water in the liquid state up to 3700C

International Nuclear Information System (INIS)

Le Neindre, B.; Bury, P.; Tufeu, R.; Vodar, B.

1976-01-01

The thermal conductivity coefficients of water and heavy water of 99.75 percent isotopic purity were measured using a coaxial cylinder apparatus, covering room temperature to their critical temperatures, and pressures from 1 to 500 bar for water, and from 1 to 1000 bar for heavy water. Following the behavior of the thermal conductivity coefficient of water, which shows a maximum close to 135 0 C, the thermal conductivity coefficient of heavy water exhibits a maximum near 95 0 C and near saturation pressures. This maximum is displaced to higher temperatures when the pressure is increased. Under the same temperature and pressure conditions the thermal conductivity coefficient of heavy water was lower than for water. The pressure effect was similar for water and heavy water. In the temperature range of our experiments, isotherms of thermal conductivity coefficients were almost linear functions of density

Solid/liquid partition coefficients (Kd) for selected soils and sediments at Forsmark and Laxemar-Simpevarp

Energy Technology Data Exchange (ETDEWEB)

Sheppard, Steve; Long, Jeff; Sanipelli, Barb [ECOMatters Inc., Pinawa (Canada); Sohlenius, Gustav [Geological Survey of Sweden (SGU), Uppsala (Sweden)

2009-03-15

Soil and sediment solid/liquid partition coefficients (Kd) are used to indicate the relative mobility of radionuclides and elements of concern from nuclear fuel waste, as well as from other sources. The Kd data are inherently extremely variable, but also vary systematically with key environmental attributes. For soil Kd, the key variables are pH, clay content and organic carbon content. For sediment Kd, water type (freshwater versus marine) and sediment type (benthic versus suspended) are important. This report summarized Kd data for soils and sediments computed from indigenous stable element concentrations measured at the Forsmark and Laxemar-Simpevarp sites. These were then compared to several literature sources of Kd data for Ce, Cl, Co, Cr, Cs, Fe, Ho, I, La, Mn, Mo, Nb, Nd, Ni, Np, Pa, Pb, Pu, Ra, Sb, Se, Sm, Sn, Sr, Tc, Th, Tm, U and Yb. The Kd data computed from indigenous stable element concentrations may be especially relevant for assessment of long-lived radionuclides from deep disposal of waste, because the long time frame for the potential releases is more consistent with the steady state measured using indigenous stable elements. For almost every one of these elements in soils, a statistically meaningful regression equation was developed to allow estimation of Kd for any soil given a modest amount of information about the soil. Nonetheless, the median residual geometric standard deviation (GSD) was 4.3-fold, implying confidence bounds of about 18-fold above and below the best estimate Kd. For sediment, the values are categorised simply by water type and sediment type. The median GSD for sediment Kd as measured at the Forsmark and Laxemar-Simpevarp sites was 2.5-fold, but the median GSD among literature values was as high as 8.6-fold. Clearly, there remains considerable uncertainty in Kd values, and it is important to account for this in assessment applications

Solid/liquid partition coefficients (Kd) for selected soils and sediments at Forsmark and Laxemar-Simpevarp

International Nuclear Information System (INIS)

Sheppard, Steve; Long, Jeff; Sanipelli, Barb; Sohlenius, Gustav

2009-03-01

Soil and sediment solid/liquid partition coefficients (Kd) are used to indicate the relative mobility of radionuclides and elements of concern from nuclear fuel waste, as well as from other sources. The Kd data are inherently extremely variable, but also vary systematically with key environmental attributes. For soil Kd, the key variables are pH, clay content and organic carbon content. For sediment Kd, water type (freshwater versus marine) and sediment type (benthic versus suspended) are important. This report summarized Kd data for soils and sediments computed from indigenous stable element concentrations measured at the Forsmark and Laxemar-Simpevarp sites. These were then compared to several literature sources of Kd data for Ce, Cl, Co, Cr, Cs, Fe, Ho, I, La, Mn, Mo, Nb, Nd, Ni, Np, Pa, Pb, Pu, Ra, Sb, Se, Sm, Sn, Sr, Tc, Th, Tm, U and Yb. The Kd data computed from indigenous stable element concentrations may be especially relevant for assessment of long-lived radionuclides from deep disposal of waste, because the long time frame for the potential releases is more consistent with the steady state measured using indigenous stable elements. For almost every one of these elements in soils, a statistically meaningful regression equation was developed to allow estimation of Kd for any soil given a modest amount of information about the soil. Nonetheless, the median residual geometric standard deviation (GSD) was 4.3-fold, implying confidence bounds of about 18-fold above and below the best estimate Kd. For sediment, the values are categorised simply by water type and sediment type. The median GSD for sediment Kd as measured at the Forsmark and Laxemar-Simpevarp sites was 2.5-fold, but the median GSD among literature values was as high as 8.6-fold. Clearly, there remains considerable uncertainty in Kd values, and it is important to account for this in assessment applications

Predicting volume of distribution with decision tree-based regression methods using predicted tissue:plasma partition coefficients.

Science.gov (United States)

Freitas, Alex A; Limbu, Kriti; Ghafourian, Taravat

2015-01-01

Volume of distribution is an important pharmacokinetic property that indicates the extent of a drug's distribution in the body tissues. This paper addresses the problem of how to estimate the apparent volume of distribution at steady state (Vss) of chemical compounds in the human body using decision tree-based regression methods from the area of data mining (or machine learning). Hence, the pros and cons of several different types of decision tree-based regression methods have been discussed. The regression methods predict Vss using, as predictive features, both the compounds' molecular descriptors and the compounds' tissue:plasma partition coefficients (Kt:p) - often used in physiologically-based pharmacokinetics. Therefore, this work has assessed whether the data mining-based prediction of Vss can be made more accurate by using as input not only the compounds' molecular descriptors but also (a subset of) their predicted Kt:p values. Comparison of the models that used only molecular descriptors, in particular, the Bagging decision tree (mean fold error of 2.33), with those employing predicted Kt:p values in addition to the molecular descriptors, such as the Bagging decision tree using adipose Kt:p (mean fold error of 2.29), indicated that the use of predicted Kt:p values as descriptors may be beneficial for accurate prediction of Vss using decision trees if prior feature selection is applied. Decision tree based models presented in this work have an accuracy that is reasonable and similar to the accuracy of reported Vss inter-species extrapolations in the literature. The estimation of Vss for new compounds in drug discovery will benefit from methods that are able to integrate large and varied sources of data and flexible non-linear data mining methods such as decision trees, which can produce interpretable models. Graphical AbstractDecision trees for the prediction of tissue partition coefficient and volume of distribution of drugs.

Partitioning of resveratrol between pentane and DMSO

DEFF Research Database (Denmark)

Shen, Chen; Stein, Paul C.; Klösgen-Buchkremer, Beate Maria

2015-01-01

Partitioning of trans-3,5,4′-trihydroxy-stilbene (resveratrol) between n-pentane and DMSO was investigated as a contribution to understand the interaction between resveratrol and biomembranes. In order to determine the partition coefficient P* of resveratrol between pentane and DMSO, resveratrol ...

Determination of solid-liquid partition coefficients (Kd) for diazinon, propetamphos and cis-permethrin: implications for sheep dip disposal

International Nuclear Information System (INIS)

Cooke, Cindy M.; Shaw, George; Lester, John N.; Collins, Chris D.

2004-01-01

Two groups of chemicals are currently licensed for use in sheep dip products in the UK. These are organophosphate (OP) insecticides and synthetic pyrethroid (SP) insecticides. SPs are deemed to be less toxic to human health than OPs, although they are approximately 100 times more toxic to some elements of the aquatic environment. Three insecticides were selected for experimental investigation: diazinon, propetamphos (OPs) and cis-permethrin (SP), representative of the active ingredients used in sheep dip formulations, with additional uses in insect control in crops, and for domestic control of flies, mosquitoes, cockroaches, lice, ticks and spiders. The UK Government has recently reviewed agricultural practices relating to the disposal of used sheep dip, because the constituent insecticides are frequently detected in UK watercourses and the presence of these compounds is a severe hazard to the aquatic environment. Standard batch sorption experiments were carried out to investigate insecticide partitioning from water to soil, and the relationship between sorption and soil organic carbon content is discussed. Sorption isotherms and K d values showed that cis-permethrin adsorption was fastest on all five soils investigated, exhibiting the greatest total partitioning to the soil phase (83.8-94.8%) and high resistance to desorption. In comparison, the OP insecticides exhibited moderately strong soil adsorption as evidenced by their K d coefficients (diazinon K d 12-35 and propetamphos K d 9-60), with low sorption reversibility (<15%). Calculation of a hydrological retardation factor in a scenario representative of a typical UK environment suggested that SP insecticides such as cis-permethrin will not migrate in the soil profile due to their virtual immobility and strong soil retention, and thus waste sheep dip disposal to agricultural land should not pose a risk to aquatic life if applied with appropriate controls

MICROWAVE HEATING AND SEPARATION OF WATER-IN-OIL EMULSION FROM MEXICAN CRUDE OIL

OpenAIRE

VAZQUEZ V., ADRIAN; LOPEZ M., ARTURO; ANDRADE C., LUIS J.; VAZQUEZ A., ARIANA M.

2014-01-01

Microwave heating and gravity sedimentation are alternatives for demulsification and layer separation into oil and water layers, this process was demonstrated in the laboratory and provides an option for reducing and oil recovering from water-in-oil Mexican oil emulsions. The combinatorial process was implemented in a test lab using Mexican crude oil samples. The Laboratory samples were 100% and 50-50%, crude and crude-water respectively, were heated. The results were encouraging show that mi...

Partitioning and mobilization of photoassimilate in alfalfa subjected to water deficits

International Nuclear Information System (INIS)

Hall, M.H.; Sheaffer, C.C.; Heichel, G.H.

1988-01-01

Faster regrowth of a stressed alfalfa (Medicago sativa L.) crop compared to an unstressed crop after rewatering has been reported. The bases of this compensatory response are unknown, but they may be important to understanding adaptation to water stress and to developing crop water management strategies. The authors objectives was to determine the effect of stress induced by water deficit on photoassimilate partitioning and the utilization of stored assimilates during regrowth of alfalfa. Field and greenhouse experiments were conducted using cultivars differing in winterhardiness. Plants were subjected to water stress, pulse-labeled with 14 CO 2 , and sampled following 0, 1, 14, 21, and 28-d translocation periods. Following the 14-d sampling, herbage was harvested and water stress was removed. Cultivars contrasting in winterhardiness responded similarly to water stress. Stressed plant roots contained 73 and 114% more total plant radioactivity (TPR) than the control at the 1 and 14-d translocation periods, respectively. Water stress significantly increased root starch and TPR percentage in the starch fraction, but had much smaller effects on root soluble-sugar concentration and TPR percentage of the root sugar fraction. Herbage regrowth mass following harvest and rewatering of the water-stressed plants was similar to that of the control. Compared to the control, water-stressed alfalfa has greater total nonstructural carbohydrates in the roots, apparently due to increased photoassimilate partitioning to the roots. However, the greater root carbohydrate concentrations did not result in compensatory herbage regrowth following rewatering

Utilization of tritiated water dilution technique in determination of nitrogen partitioning in cashmere goats

International Nuclear Information System (INIS)

Wang Linfeng; Yang Gaiqing; Liu Ping; Zhang Shijun

2010-01-01

In order to investigate nitrogen partitioning in local cashmere goats, six Inner Mogolia White Cashmere goats between 2 to 2.5 years old were used to determine the nitrogen partitioning in cashmere goats. The total retained nitrogen (TN) in body, distribution of body nitrgen and hair nitrogen were measured by general digestive and metabolism method combined with tritiated water dilution technique. Results showed that the combined methods were ideal for determining body nitrgen (BN) and hair nitrogen (fur nitrogen, FN) of Cashmere goats. There were obvious significance between BN and FN in different seasons. In telogen, BN and FN partitioning was 75.7% ± 0.62% and 24.3% ± 0.62%, respectively. Whereas, it changed to 66.6% ± 2.2% and 33.4% ± 2.2% in anagen. BN partitioning decreased when the season changed from telogen to anagen, while FN partitioning increased, which indicated that more nitrogen substance was partitioned to body growth in telogen, and more nitrogen substance was distribute to cashmere growth in anagen. These transformation were related to the changing of photoperiod and some hormones, such as melatonin (MT), prolactin (PRL) and IGF-I. It could be concluded that tritiated water dilution technique can be used to detect body protein content as well as BN, combining general digestive and metabolism experiment, FN partitoning can be determined. BN and FN partitoning varied with the season in cashmere goats because of hormones changing. (authors)

Multiplex multivariate recurrence network from multi-channel signals for revealing oil-water spatial flow behavior.

Science.gov (United States)

Gao, Zhong-Ke; Dang, Wei-Dong; Yang, Yu-Xuan; Cai, Qing

2017-03-01

The exploration of the spatial dynamical flow behaviors of oil-water flows has attracted increasing interests on account of its challenging complexity and great significance. We first technically design a double-layer distributed-sector conductance sensor and systematically carry out oil-water flow experiments to capture the spatial flow information. Based on the well-established recurrence network theory, we develop a novel multiplex multivariate recurrence network (MMRN) to fully and comprehensively fuse our double-layer multi-channel signals. Then we derive the projection networks from the inferred MMRNs and exploit the average clustering coefficient and the spectral radius to quantitatively characterize the nonlinear recurrent behaviors related to the distinct flow patterns. We find that these two network measures are very sensitive to the change of flow states and the distributions of network measures enable to uncover the spatial dynamical flow behaviors underlying different oil-water flow patterns. Our method paves the way for efficiently analyzing multi-channel signals from multi-layer sensor measurement system.

Partitioning of naturally occurring radioactive material (NORM) and heavy metal in terminal crude oil sludge when undergoing thermal treatment

International Nuclear Information System (INIS)

Mohd Fuad, H.A.; Muhd Noor Muhd Yunus; Shamsuddin, A.H.; Sopian, K.

2000-01-01

In Malaysia currently more than one hundred oil rigs in operation extracting the crude oil, offshore the state of Terengganu, Sabah and Sarawak. Crude oil sludge are generated during the extraction of crude oil from the underground oil reservoir to the oil rigs, the separation process at the oil rigs and its storage at the crude oil terminal. These sludge are considered as Scheduled Waste (contains heavy metals) by Department of Environmental (DOE) and Low Level Radioactive Waste (contain NORM) by the Atomic Energy Licensing Board (AELB), thus cannot be disposed freely without proper control. The current method of disposal, such as land farming is not recommended and will have long term impact to the environment, whereas storage practices in plastic drums does not warrant an ultimate solution. Due to its organic nature, there is a move to treat this sludge by using thermal treatment technology but prior to this, a study has to be carried out to determine the partitioning of the various elements present in the sludge. Gamma spectroscopy and Neutron Activation Analysis (NAA) were used to analyze the concentrations of radionuclides whereas NAA as well as ICP-MS techniques were applied for heavy metal analysis in the sludge samples. The samples were then heated at temperature ranging from 100 degree C - 800 degree C for a period of 30 - 150 minutes. The ash produced at that temperature and duration were then analyzed again for the various elemental concentrations using the above mentioned techniques. The percent volatilization was then derived mathematically. From this study, it was found that the percentage of volatilization varies from 2-70%, which is a function of the elements of concerned, temperature and time. Uranium seems to volatilized much more than the rest of radionuclides. Higher temperature (>500 degree C) and longer exposure time (>60 minutes) promoted metal and radionuclide volatilization significantly. Typical to incinerator operating environment i

Oil water laboratory

International Nuclear Information System (INIS)

P Junior, Oswaldo A.; Verli, Fernando; Lopes, Humberto E.

2000-01-01

Usually, the oily water effluent from petroleum processes needs to be treated prior to its environment discard and/or reuse. The synthesis of such water effluent residues in an Oily Water Laboratory - equipped with Water Treatment Pilot Scale Units - is fundamental to the study and effectiveness comparison among the typical industrial water treatment processes. The Oily Water Laboratory will allow the reproduction - in a small scale - of any oily water effluent produced in the industrial PETROBRAS units - such reproduction can be obtained by using the same fluids, oily concentration, salinity, process temperature, particle size distribution etc. Such Laboratory also allows the performance analysis of typical industrial equipment used throughout the water treatment schemes (e.g., hydro-cyclones), resulting in design and/or operational guidelines for these industrial scale schemes. In the particular niche of very small diameter oil droplet removal, more efficient and non-conventional schemes - such as centrifuges and/or membrane filtration - will be also studied in the Laboratory. In addition, the Laboratory shall be used in the certification of in-line oily water analyzers (e.g., TOC - Total Organic Carbon and OWC - Oil Wax Content). This paper describes the characteristics of such Laboratory and its main operational philosophy. (author)

Mass transfer coefficient in ginger oil extraction by microwave hydrotropic solution

Science.gov (United States)

Handayani, Dwi; Ikhsan, Diyono; Yulianto, Mohamad Endy; Dwisukma, Mandy Ayulia

2015-12-01

This research aims to obtain mass transfer coefficient data on the extraction of ginger oil using microwave hydrotropic solvent as an alternative to increase zingiberene. The innovation of this study is extraction with microwave heater and hydrotropic solvent,which able to shift the phase equilibrium, and the increasing rate of the extraction process and to improve the content of ginger oil zingiberene. The experiment was conducted at the Laboratory of Separation Techniques at Chemical Engineering Department of Diponegoro University. The research activities carried out in two stages, namely experimental and modeling work. Preparation of the model postulated, then lowered to obtain equations that were tested and validated using data obtained from experimental. Measurement of experimental data was performed using microwave power (300 W), extraction temperature of 90 ° C and the independent variable, i.e.: type of hydrotropic, the volume of solvent and concentration in order, to obtain zingiberen levels as a function of time. Measured data was used as a tool to validate the postulation, in order to obtain validation of models and empirical equations. The results showed that the mass transfer coefficient (Kla) on zingiberene mass transfer models ginger oil extraction at various hydrotropic solution attained more 14 ± 2 Kla value than its reported on the extraction with electric heating. The larger value of Kla, the faster rate of mass transfer on the extraction process. To obtain the same yields, the microwave-assisted extraction required one twelfth time shorter.

Partitioning of L-methionine in aqueous two-phase systems containing poly(propylene glycol) and sodium phosphate salts

Energy Technology Data Exchange (ETDEWEB)

Salabat, Alireza, E-mail: a-salabat@araku.ac.ir [Chemistry Department, Arak University, P.O. Box 38156-879, Arak (Iran, Islamic Republic of); Sadeghi, Rahmat [Department of Chemistry, University of Kurdistan, Sanandaj, Kurdistan 66135 (Iran, Islamic Republic of); Moghadam, Somayeh Tiani [Chemistry Department, Arak University, P.O. Box 38156-879, Arak (Iran, Islamic Republic of); Jamehbozorg, Bahman [Department of Chemistry, University of Kurdistan, Sanandaj, Kurdistan 66135 (Iran, Islamic Republic of)

2011-10-15

Highlights: > Thermodynamics parameters for partitioning of L-methionine in ATPS. > Investigation of different effects on partition coefficient of the amino acid. > Propose the best condition for L-methionine partitioning. - Abstract: The partitioning behavior of L-methionine has been studied in aqueous two-phase systems of (poly(propylene glycol) + sodium phosphate salts + H{sub 2}O) at different temperatures. The salts used were sodium di-hydrogen phosphate (NaH{sub 2}PO{sub 4}), di-sodium hydrogen phosphate (Na{sub 2}HPO{sub 4}) and tri-sodium phosphate (Na{sub 3}PO{sub 4}). The effects of tie line length, salt type, and temperature on the partition coefficient of this amino acid have been studied. In addition, thermodynamic parameters ({Delta}H{sup o}, {Delta}S{sup o} and {Delta}G{sup o}) as a function of temperature were calculated. The results showed that increasing tie line length led to decreasing of the partition coefficient. We also showed that the partition coefficients of the amino acid in the systems containing Na{sub 3}PO{sub 4} are greater than the other two salts. Moreover, it is verified that increasing temperature led to decreasing the partition coefficient. The experimental partition coefficient data are correlated using a modified virial-type model.

Estudo QSPR sobre os coeficientes de partição: descritores mecânico-quânticos e análise multivariada QSPR study on partition coefficients: quantum-mechanical descriptors and multivariate analysis

Directory of Open Access Journals (Sweden)

Edilson Grünheidt Borges

2002-12-01

Full Text Available Quantum chemistry and multivariate analysis were used to estimate the partition coefficients between n-octanol and water for a serie of 188 compounds, with the values of the q 2 until 0.86 for crossvalidation test. The quantum-mechanical descriptors are obtained with ab initio calculation, using the solvation effects of the Polarizable Continuum Method. Two different Hartree-Fock bases were used, and two different ways for simulating solvent cavity formation. The results for each of the cases were analised, and each methodology proposed is indicated for particular case.

Method and apparatus for recovering oil from an oil spill on the surface of a body of water

International Nuclear Information System (INIS)

Schweizer, R.W.; Patel, K.P.; Lau, P.Y.

1991-01-01

This patent describes a method of recovering a hydrophobic hydrocarbon oil from the surface of a body of water, the body of water having a water temperature, the oil having a specific gravity which is less than the specific gravity of the water in the body of water and a viscosity which is greater than approximately 80 centipoise at the water temperature. It comprises continuously withdrawing a feed oil-water mixture from the surface of the body of water; continuously adjusting the viscosity of the oil in the feed oil-water mixture to a level below approximately 80 centipoise to form an adjusted oil-water mixture; and continuously passing the adjusted oil-water mixture through an oil-water coalescer to separate the oil in the adjusted oil-water mixture from the water in the adjusted oil-water mixture

Separating oil from water

Energy Technology Data Exchange (ETDEWEB)

Webb, C

1991-04-11

The technology available to deal with oil spills has assumed many new faces in recent years. Methods of dealing with small-scale pollution in the process industries and vast oil slicks such as that in the Gulf have developed in parallel. The progress being made in finding new means of separating oil from water is reported and the relative merits of bioremediation, hydrocylones, horizontal separators and gas flotation are discussed. (author).

PARTITIONING OF WATER FLUX IN A SIERRA NEVADA PONDEROSA PINE PLANTATION. (R826601)

Science.gov (United States)

The weather patterns of the west side of the Sierra Nevada Mountains (cold, wet winters and hot, dry summers) strongly influence how water is partitioned between transpiration and evaporation and result in a specific strategy of water use by ponderosa pine trees (Pinus pond...

Changes in olive oil volatile organic compounds induced by water status and light environment in canopies of Olea europaea L. trees.

Science.gov (United States)

Benelli, Giovanni; Caruso, Giovanni; Giunti, Giulia; Cuzzola, Angela; Saba, Alessandro; Raffaelli, Andrea; Gucci, Riccardo

2015-09-01

Light and water are major factors in fruit development and quality. In this study, the effect of water and light in Olea europaea trees on volatile organic compounds (VOCs) in olive oil was studied over 2 years. Mature fruits were harvested from three zones of the canopy with different light exposure (64%, 42% and 30% of incident light) of trees subjected to full, deficit or complementary irrigation. VOCs were determined by SPME GC-MS and analysed by principal component analysis followed by discriminant analysis to partition treatment effects. Fruit fresh weight and mesocarp oil content decreased in zones where intercepted light was less. Low light levels significantly slowed down fruit maturation, whereas conditions of water deficit accelerated the maturation process. The presence of cyclosativene and α-muurulene was associated with water deficit, nonanal, valencene with full irrigation; α-muurulene, (E)-2-hexanal were related to low light conditions, while trans-β-ocimene, α-copaene, (Z)-2-penten-1-ol, hexanal and nonanal to well exposed zones. The year strongly affected the VOC profile of olive oil. This is the first report on qualitative changes in VOCs induced by light environment and/or water status. This information is valuable to better understand the role of environmental factors on the sensory quality of virgin olive oil. © 2014 Society of Chemical Industry.

Water-Sediment Partition of Polycyclic Aromatic Hydrocarbons (PAHs) in Nansi Lake

Science.gov (United States)

Zhang, Guizhai; Diao, Youjiang

2018-06-01

Based on field data of polycyclic aromatic hydrocarbons (PAHs) in water and sediment in Nansi Lake. The concentrations and the partitioning characteristic of PAHs in the water and sediment were studied. The lgKd of high molecular weight PAHs were higher than the low molecular weight PAHs. The most of PAHs Kd values were negligible correlated with TOC, soluble salt, clay and pH of the sediment in Nansi Lake.

Sustainable water management in Alberta's oil sands

Energy Technology Data Exchange (ETDEWEB)

Byers, Bill; Usher, Robyn; Roach, Andrea [CH2M HILL, Englewood, CO (United States); Lambert, Gord; Kotecha, Prit [Suncor Energy Inc., Calgary (Canada)

2012-07-01

The Canadian Association of Petroleum Producers forecast published in 2011 predicts that oil production from oil sands will increase by 50% in the next 3 years and double by 2020. This rate of growth will result in significant pressure on water resources; water use per barrel of oil sands production is comparable to other energy resources - about 2.5 barrels of fresh water per barrel of oil produced are used by mining operations and 0.5 barrels by in-situ operations. Suncor Energy Inc. (Suncor) was the first company to develop the oil sands in northern Alberta and holds one of the largest oil sands positions in Canada. In 2010, Suncor announced plans to increase production to more than 1 million barrels of oil equivalent per day by 2020, which it plans to achieve through oil sands production growth of approximately 10% per year. Because water supply and potential impacts to water quality are critical to its future growth, in 2010-2011 Suncor conducted a risk assessment to identify water-related business risks related to its northern Alberta operations. The assessment identified more than 20 high level business risks in strategic water risk areas including water supply, water reuse, storm water management, groundwater, waste management and river water return. The risk assessment results prompted development of a strategic roadmap to guide water stewardship across Suncor's regional operations. The roadmap describes goals, objectives, and specific activities for each of six key water risk areas, and informs prioritization and selection of prospective water management activities. Suncor is not only exploring water within its own boundaries, but is also collaborating with other oil sands producers to explore ways of integrating its water systems through industry consortia; Suncor is a member of the Oil Sands Leadership Initiative and of the recently formed Canadian Oil Sands Innovation Alliance, among others. (author)

PageRank versatility analysis of multilayer modality-based network for exploring the evolution of oil-water slug flow.

Science.gov (United States)

Gao, Zhong-Ke; Dang, Wei-Dong; Li, Shan; Yang, Yu-Xuan; Wang, Hong-Tao; Sheng, Jing-Ran; Wang, Xiao-Fan

2017-07-14

Numerous irregular flow structures exist in the complicated multiphase flow and result in lots of disparate spatial dynamical flow behaviors. The vertical oil-water slug flow continually attracts plenty of research interests on account of its significant importance. Based on the spatial transient flow information acquired through our designed double-layer distributed-sector conductance sensor, we construct multilayer modality-based network to encode the intricate spatial flow behavior. Particularly, we calculate the PageRank versatility and multilayer weighted clustering coefficient to quantitatively explore the inferred multilayer modality-based networks. Our analysis allows characterizing the complicated evolution of oil-water slug flow, from the opening formation of oil slugs, to the succedent inter-collision and coalescence among oil slugs, and then to the dispersed oil bubbles. These properties render our developed method particularly powerful for mining the essential flow features from the multilayer sensor measurements.

Modeling and detection of oil in sea water

DEFF Research Database (Denmark)

Xenaki, Angeliki; Gerstoft, Peter; Mosegaard, Klaus

2013-01-01

The challenge of a deep-water oil leak is that a significant quantity of oil remains in the water column and possibly changes properties. There is a need to quantify the oil settled within the water column and determine its physical properties to assist in the oil recovery. There are currently...... for inference of spatial covariance parameters is proposed to describe the scattering field in terms of its second-order statistics from the backscattered returns. The results indicate that high-frequency acoustic methods not only are suitable for large-scale detection of oil contamination in the water column...

Eco-Friendly Superwetting Material for Highly Effective Separations of Oil/Water Mixtures and Oil-in-Water Emulsions.

Science.gov (United States)

Wang, Chih-Feng; Yang, Sheng-Yi; Kuo, Shiao-Wei

2017-02-20

Because the treatment of oily wastewater, generated from many industrial processes, has become an increasing environmental concern, the search continues for simple, inexpensive, eco-friendly, and readily scalable processes for fabricating novel materials capable of effective oil/water separation. In this study we prepared an eco-friendly superhydrophilic and underwater superoleophobic polyvinylpyrrolidone (PVP)-modified cotton that mediated extremely efficient separations of mixtures of oil/water and oil/corrosive solutions. This PVP-modified cotton exhibited excellent antifouling properties and could be used to separate oil/water mixtures continuously for up to 20 h. Moreover, the compressed PVP-modified cotton could separate both surfactant-free and -stabilized oil-in-water emulsions with fluxes of up to 23,500 L m -2 h -1 bar -1 -a level one to two orders of magnitude higher than that possible when using traditional ultrafiltration membranes having similar rejection properties. The high performance of our PVP-modified cotton and its green, low-energy, cost-effective preparation suggest its great potential for practical applications.

Measurements and Application of Partition Coefficients of Compounds Suitable for Tracing Gas Injected Into Oil Reservoirs Mesures et applications des coefficients de partage de composants utilisables comme gaz traceurs injectés dans des réservoirs de pétrole

Directory of Open Access Journals (Sweden)

Dugstad O.

2006-11-01

Full Text Available Tracing of injection gas in oil reservoirs is a technique used to improve the description of permeability distributions in situ. Results from dynamic laboratory experiments of gas tracers are reported. Gas tracers are delayed when flooding through a reservoir by the partitioning into the oil phase. A knowledge of this effect is important to optimize the interpretation of field tracer tests. The partition is quantified by the partition coefficient K. Two chemical tracers perfluoromethylcyclopentane (PMCP and perfluoromethylcyclohexane (PMCH and the radioactive 14C labelled ethane have been studied here. The two chemical compounds are new as reservoir tracers and no field results with these tracers are reported in the open literature. Our group has, however, recently applied these compound successfully as tracers in a North Sea reservoir. Les traceurs représentent un outil précieux pour améliorer la description des gisements. On les a utilisés pour obtenir des renseignements sur la configuration de l'écoulement des fluides injectés et sur leur vitesse, sur l'instant de percé des venues d'eau et sur leur origine précise, sur les traitements d'amélioration du balayage, sur les hétérogénéités importantes telles que fractures, barrières d'écoulement et stratifications de la perméabilité. Dans les gisements importants comportant plusieurs puits de production et plusieurs puits d'injection, il est donc souhaitable de disposer de plusieurs traceurs afin de pouvoir injecter différents traceurs ou mélanges de traceurs dans les différents puits. L'article présenté ici est une contribution a l'effort fait pour étendre le nombre de gaz traceurs fiables applicables aux gisements. L'article présente les résultats d'essais dynamiques en laboratoires dans lesquels on injecte des traceurs à travers un milieu poreux. Lorsqu'ils traversent un réservoir, les gaz traceurs sont retardés du fait de leur ségrégation dans la phase huile. La

Optimization of Solar Water Heating System under Time and Spatial Partition Heating in Rural Dwellings

Directory of Open Access Journals (Sweden)

Yanfeng Liu

2017-10-01

Full Text Available This paper proposes the application of time and spatial partition heating to a solar water heating system. The heating effect and system performance were analyzed under the continuous and whole space heating and time and spatial partition heating using TRNSYS. The results were validated by comparing with the test results of the demonstration building. Compared to continuous and whole space heating, the use of time and spatial partition heating increases the solar fraction by 16.5%, reduces the auxiliary heating by 7390 MJ, and reduces the annual operation cost by 2010 RMB. Under time and spatial partition heating, optimization analyses were conducted for the two system capacity parameters of the solar collector area and tank volume and the one operation parameter of auxiliary heater setting outlet temperature. The results showed that a reasonable choice of the solar collector area can reduce the dynamic annual cost, the increased tank volume is advantageous to heat storage, and the auxiliary heater setting outlet temperature have greater influence on the indoor heating effect. The advanced opening of solar water heating system and the normal opening of passive air vents are recommended. Based on the comparison of the two modes, the time and spatial partition heating technology is a better choice for rural dwellings.

Topological string partition functions as polynomials

International Nuclear Information System (INIS)

Yamaguchi, Satoshi; Yau Shingtung

2004-01-01

We investigate the structure of the higher genus topological string amplitudes on the quintic hypersurface. It is shown that the partition functions of the higher genus than one can be expressed as polynomials of five generators. We also compute the explicit polynomial forms of the partition functions for genus 2, 3, and 4. Moreover, some coefficients are written down for all genus. (author)

Measurement of oil on water

International Nuclear Information System (INIS)

Cordemann, A.; Damaske, O.; Schlaak, M.

1994-01-01

In the measurement of oil on water in the cooling water outflow, in the outfall and intaked of effluent treatment plants, in waterways and in process plants, many methods of measurement available in the market have duration problems or basic difficulties as a result of associated conditions. A series of methods of measurement and equipment has been investigated for the measurement of oil on water. It was been established that the fluorescence method of measurement which operates without contact is especially suitable for this task. (orig.) [de

Water-in-oil emulsions results of formation studies and applicability to oil spill modelling

International Nuclear Information System (INIS)

Fingas, Merv; Fieldhouse, Ben; Mullin, Joe

1999-01-01

This paper summarises studies of water-in-oil emulsions, their stability, and modelling of their formation. Studies show that water-in-oil emulsions might be characterised into three categories (stable, mesostable and unstable). These categories were established by visual appearance, elasticity and viscosity difference. It was also shown that water content was not an important factor. A fourth category of water-in-oil exists, that of water entrainment, which is not an emulsion. Water-in-oil emulsions made from crude oils have different classes of stabilities as a result of the asphaltene and resin contents. The differences in the emulsion types are readily distinguished both by their rheological properties, and simply by appearance. The apparent viscosity of a stable emulsion at a shear rate of one reciprocal second, is at least three orders-of-magnitude greater than the starting oil. An unstable emulsion usually has a viscosity no more than one order-of-magnitude greater than that of the starting oil. A stable emulsion has a significant elasticity, whereas an unstable emulsion does not. Stable emulsions have sufficient asphaltenes (>∼7%) to establish films of these compounds around water droplets. Mesostable emulsions have insufficient asphaltenes to render them completely stable. Stability is achieved by visco-elastic retention of water and secondarily by the presence of asphaltene or resin films. Mesostable emulsions display apparent viscosities of about 80-600 times that of the starting oil and true viscosities of 20-200 times that of the starting oil. Mesostable emulsions have an asphaltene and resin content greater than 3%. Entrained water occurs when a viscous oil retains larger water droplets, but conditions are not suitable for the formation of an emulsion. Entrained water may have a viscosity that is similar or slightly greater (∼ 2-10 times) than the starting oil. It was found that emulsion formation occurs at a threshold energy, however this energy

The density behaviour of heavy oils in water

International Nuclear Information System (INIS)

Fingas, M.; Hollebone, B.; Fieldhouse, B.

2006-01-01

The recent concern regarding the difficulty of cleaning up Low API gravity oils (LAPIO) spilled in water was discussed. Sinking and overwashing are 2 phenomena related to the behaviour of these heavy oils in water. Sinking refers to the complete submergence of the oil to the bottom of a waterbody, while over-washing refers to the overflowing of a layer of water over dense oil at sea when the oil is still close to the surface. The latter is important because even a micron-layer of water could render the oil undetectable, particularly at acute viewing angles, such as from a ship. This paper reviewed the properties of heavy oil, the prediction of density changes and the sinking/over-washing of heavy oil. In particular, it discussed a spill which occurred in August 2005 when 11 tank cars from train derailment spilled 800,000 litres of Bunker fuel mixed with high PAH-containing pole-treating oil into Lake Wabamun, Alberta. The behaviour of the oil included submergence, neutral buoyancy, resurfacing and formation of several types of aggregates of oil. This study summarized the behaviours and processes that transformed the particles of oil into small tar balls, larger logs, sheets, and large lumps into a slick. Sediment uptake or loss was found to be the major process that caused the changes in density. The behaviour of the oils was compared with respect to density and uptake of various types of sediment. The paper also reviewed the literature on dense oil behaviour. Weathering experiments performed on dense oils to determine if extensive weathering could render oils heavier than water showed that rarely is weathering the only factor in the bulk sinking of oil. Once an oil is submerged, little weathering occurs, either by dissolution or volatilization. The uptake of particulate matter is the most important process in increasing density. This study reviewed over-washing experiments to develop a mathematical solution of the conditions required for oil to be covered by a

Influence of biochar on isoproturon partitioning and bioaccessibility in soil

International Nuclear Information System (INIS)

Reid, B.J.; Pickering, F.L.; Freddo, A.; Whelan, M.J.; Coulon, F.

2013-01-01

The influence of biochar (5%) on the loss, partitioning and bioaccessibility of 14 C-isoproturon ( 14 C-IPU) was evaluated. Results indicated that biochar had a dramatic effect upon 14 C-IPU partitioning: 14 C-IPU extractability (0.01 M CaCl 2 ) in biochar-amended treatments was reduced to 14 C-IPU extractability in biochar free treatments decreased with ageing from 90% to 40%. A partitioning model was constructed to derive an effective partition coefficient for biochar:water (K BW of 7.82 × 10 4 L kg −1 ). This was two orders of magnitude greater than the apparent K foc value of the soil organic carbon:water (631 L kg −1 ). 14 C-radiorespirometry assays indicated high competence of microorganisms to mineralise 14 C-IPU in the absence of biochar (40.3 ± 0.9%). Where biochar was present 14 C-IPU mineralisation never exceeded 2%. These results indicate reduced herbicide bioaccessibility. Increasing IPU application to ×10 its recommended dose was ineffective at redressing IPU sequestration and its low bioaccessibility. Highlights: •Biochar had a dramatic effect on IPU partitioning. •IPU extractability was reduced to BW ) was 7.82 × 10 4 L kg −1 . •K BW was 124 times greater than the apparent K foc value of the control. •Biochar precluded microbial bioaccessibility – no catabolic response was observed. -- Biochar dramatically reduced 14 C-IPU extractability ( BW being ×123 greater than the apparent K foc . Correspondingly, microbial bioaccessibility of IPU was negligible

Oil-in-Water Emulsions Stabilized by Saponified Epoxidized Soybean Oil-Grafted Hydroxyethyl Cellulose.

Science.gov (United States)

Huang, Xujuan; Li, Qiaoguang; Liu, He; Shang, Shibin; Shen, Minggui; Song, Jie

2017-05-03

An oil-in-water emulsion stabilized by saponified epoxidized soybean oil-grafted hydroxyethyl cellulose (H-ESO-HEC) was investigated. By using an ultrasonic method, oil-in-water emulsions were prepared by blending 50 wt % soybean oil and 50 wt % H-ESO-HEC aqueous suspensions. The influence of H-ESO-HEC concentrations on the properties of oil-in-water emulsions was examined. The H-ESO-HEC concentrations in the aqueous phase varied from 0.02 to 0.40 wt %. When the H-ESO-HEC concentration was 0.4 wt %, the emulsion remained stable for >80 days. The mean droplet sizes of the emulsions decreased by increasing the H-ESO-HEC concentration and extending the ultrasonic time. The adsorption amounts of H-ESO-HEC at the oil-water interface increased when the H-ESO-HEC concentrations in the aqueous phase increased. The rheological property revealed that the apparent viscosity of the H-ESO-HEC-stabilized oil-in-water emulsions increased when the H-ESO-HEC concentrations increased. Steady flow curves indicated an interfacial film formation in the emulsions. The evolution of G', G″, and tan η indicated the predominantly elastic behaviors of all the emulsions.

Influence of microorganism content in suspended particles on the particle-water partitioning of mercury in semi-enclosed coastal waters.

Science.gov (United States)

Jang, Jiyi; Kim, Hyunji; Han, Seunghee

2014-02-01

It is known that particle scavenging of mercury (Hg) can be affected by the abundance of particulate organic matter in coastal waters. However, the role of living organic particles in Hg scavenging is not yet completely understood. In this study, we hypothesized that an abundance of living organic particles (i.e., phytoplankton and bacteria) would influence the particle-water partitioning of Hg in coastal waters. Surface seawater samples were collected from eight stations in Gwangyang Bay, Korea, in three seasons (November 2009, April 2010, and October 2010) for the determination of concentrations of suspended particulate matter (including chlorophyll-a and bacteria), and Hg in unfiltered and filtered waters. We found that more Hg partitioned toward particulate matter when phytoplankton biomass, indicated from the chlorophyll-a concentration in a particle, was higher. In the low algal season, when [chlorophyll-a]algae to transfer Hg to marine food chains. © 2013.

Preparation of novel cotton fabric composites with pH controlled switchable wettability for efficient water-in-oil and oil-in-water emulsions separation

Science.gov (United States)

Wang, Qian; Wu, Jianning; Meng, Guihua; Wang, Yixi; Liu, Zhiyong; Guo, Xuhong

2018-06-01

The wetting materials with the ability of controllable oil/water separation have drawn more and more public attention. In this article, the novel cotton fabric (CF) with pH controlled wettability transition was designed by a simple, environmentally friendly coating copolymer/SiO2 nanoparticles, poly(heptadecafluorodecyl methacrylate- co-3-trimethoxysilylpropyl methacrylate- co-2-vinilpiridine) (PHDFDMA- co-PTMSPMA- co-P2VP). Furthermore, the structures and morphologies of coated CF were confirmed by Fourier transform infrared spectroscopy (FTIR), NMR, GPC, scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS). The coated CF exhibits switchable wettability between superhydrophobicity and superhydrophilicity via adjusting pH value. When the coated CF is placed in the neutral aqueous (pH = 7.0), it is superhydrophobic in the air and superoleophilic. It allows oil to go through but blocking water. However, in acidic aqueous environment (pH = 3.0), it turns superhydrophilic and underwater superoleophobic, which allows water to penetrate but blocking oil. Therefore, the coated CF could be applied to separate oil/water mixtures, ternary oil/water/water mixtures continuously and different surfactant stabilized emulsions (oil-in-water, water-in-oil) and displays the superior separation capacity for oil-water mixtures with a high efficiency of 99.8%. Moreover, the cycling tests demonstrate that the coated CF possesses excellent recyclability and durability. Such an eminent, controllable water/oil permeation feature makes coated CF could be selected as an ideal candidate for oil/water separation.

Adaptive Neuro-Fuzzy Computing Technique for Determining Turbulent Flow Friction Coefficient

Directory of Open Access Journals (Sweden)

Mohammad Givehchi

2013-08-01

Full Text Available Estimation of the friction coefficient in pipes is very important in many water and wastewater engineering issues, such as distribution of velocity and shear stress, erosion, sediment transport and head loss. In analyzing these problems, knowing the friction coefficient, can obtain estimates that are more accurate. In this study in order to estimate the friction coefficient in pipes, using adaptive neuro-fuzzy inference systems (ANFIS, grid partition method was used. For training and testing of neuro-fuzzy model, the data derived from the Colebrook’s equation was used. In the neuro-fuzzy approach, pipe relative roughness and Reynolds number are considered as input variables and friction coefficient as output variable is considered. Performance of the proposed approach was evaluated by using of the data obtained from the Colebrook’s equation and based on statistical indicators such as coefficient determination (R2, root mean squared error (RMSE and mean absolute error (MAE. The results showed that the adaptive nerou-fuzzy inference system with grid partition method and gauss model as an input membership function and linear as an output function could estimate friction coefficient more accurately than other conditions. The new proposed approach in this paper has capability of application in the practical design issues and can be combined with mathematical and numerical models of sediment transfer or real-time updating of these models.

Mitigation of Oil in Water Column: Concept Development

Science.gov (United States)

2016-06-01

subsea pipeline leaks , or the leaking of oil from tanks after a damaged vessel has sunk to the bottom. Oil arriving at the surface of the water may...i Classification | CG-926 RDC | author | audience | month year Mitigation of Oil in Water Column: Concept Development Distribution...Center. June 2016 Report No. CG-D-03-16 Mitigation of Oil in Water Column: Concept Development ii UNCLAS//Public | CG-926 RDC

Condensation coefficient of water in a weak condensation state

International Nuclear Information System (INIS)

Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

2008-01-01

The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

Condensation coefficient of water in a weak condensation state

Science.gov (United States)

Kobayashi, Kazumichi; Watanabe, Shunsuke; Yamano, Daigo; Yano, Takeru; Fujikawa, Shigeo

2008-07-01

The condensation coefficient of water at a vapor-liquid interface is determined by combining shock tube experiments and numerical simulations of the Gaussian-BGK Boltzmann equation. The time evolution in thickness of a liquid film, which is formed on the shock tube endwall behind the shock wave reflected at the endwall, is measured with an optical interferometer consisting of the physical beam and the reference one. The reference beam is utilized to eliminate systematic noises from the physical beam. The growth rate of the film is evaluated from the measured time evolution and it is incorporated into the kinetic boundary condition for the Boltzmann equation. From a numerical simulation using the boundary condition, the condensation coefficient of water is uniquely deduced. The results show that, in a condition of weak condensation near a vapor-liquid equilibrium state, the condensation coefficient of water is almost equal to the evaporation coefficient estimated by molecular dynamics simulations near a vapor-liquid equilibrium state and it decreases as the system becomes a nonequilibrium state. The condensation coefficient of water is nearly identical with that of methanol [Mikami, S., Kobayashi, K., Ota, T., Fujikawa, S., Yano, T., Ichijo, M., 2006. Molecular gas dynamics approaches to interfacial phenomena accompanied with condensation. Exp. Therm. Fluid Sci. 30, 795-800].

Synergy of licorice extract and pea protein hydrolysate for oxidative stability of soybean oil-in-water emulsions.

Science.gov (United States)

Zhang, Xin; Xiong, Youling L; Chen, Jie; Zhou, Lirong

2014-08-13

Previously developed radical-scavenging pea protein hydrolysates (PPHs) prepared with Flavourzyme (Fla-PPH) and Protamex (Pro-PPH) were used as cosurfactants with Tween 20 to produce soybean oil-in-water (O/W) emulsions, and the suppression of lipid oxidation was investigated. Both PPHs significantly retarded oxidation (P < 0.05) of the emulsions when stored at 37 °C for 14 days. Electron microscopy revealed an interfacial peptidyl membrane around oil droplets, which afforded steric restrictions to oxidation initiators. When licorice extract (LE) was also used in emulsion preparation, a remarkable synergistic oxidation inhibition was observed with both PPHs. LE adsorbed onto oil droplets either directly or through associating with PPH to produce a thick and compact interfacial membrane enabling the defense against oxygen species. Liquiritin apioside, neolicuroside, glabrene, and 18β-glycyrrhetic acid were the predominant phenolic derivatives partitioning at the interface and most likely the major contributors to the notable synergistic antioxidant activity when coupled with PPHs.

A flow-through aqueous standard generation system for thin film microextraction investigations of UV filters and biocides partitioning to different environmental compartments.

Science.gov (United States)

Ahmadi, Fardin; Sparham, Chris; Pawliszyn, Janusz

2017-11-01

In this paper problems associated with preparation of aqueous standard of highly hydrophobic compounds such as partial precipitation, being lost on the surfaces, low solubility in water and limited sample volume for accurate determination of their distribution coefficients are addressed. The following work presents two approaches that utilize blade thin film microextraction (TFME) to investigate partitioning of UV filters and biocides to humic acid (dissolved organic carbon) and sediment. A steady-state concentration of target analytes in water was generated using a flow-through aqueous standard generation (ASG) system. Dialysis membranes, a polytetrafluoroethylene permeation tube, and a frit porous (0.5 μm) coated by epoxy glue were basic elements used for preparation of the ASG system. In the currently presented study, negligible depletion TFME using hydrophilic-lipophilic balance (HLB) and octadecyl silica-based (C18) sorbents was employed towards the attainment of free concentration values of target analytes in the studied matrices. Thin film geometry provided a large volume of extraction phase, which improved the sensitivity of the method towards highly matrix-bound analytes. Extractions were performed in the equilibrium regime so as to prevent matrix effects and with aims to reach maximum method sensitivity for all analytes under study. Partitioning of analytes on dissolved organic carbon (DOC) was investigated in ASG to facilitate large sample volume conditions. Binding percentages and DOC distribution coefficients (Log K DOC ) ranged from 20 to 98% and 3.71-6.72, respectively. Furthermore, sediment-water partition coefficients (K d ), organic-carbon normalized partition coefficients (Log K OC ), and DOC distribution coefficients (Log K DOC ) were investigated in slurry sediment, and ranged from 33 to 2860, 3.31-5.24 and 4.52-5.75 Lkg -1 , respectively. The obtained results demonstrated that investigations utilizing ASG and TFME can yield reliable binding

Study and modeling of the evolution of gas-liquid partitioning of hydrogen sulfide in model solutions simulating winemaking fermentations.

Science.gov (United States)

Mouret, Jean-Roch; Sablayrolles, Jean-Marie; Farines, Vincent

2015-04-01

The knowledge of gas-liquid partitioning of aroma compounds during winemaking fermentation could allow optimization of fermentation management, maximizing concentrations of positive markers of aroma and minimizing formation of molecules, such as hydrogen sulfide (H2S), responsible for defects. In this study, the effect of the main fermentation parameters on the gas-liquid partition coefficients (Ki) of H2S was assessed. The Ki for this highly volatile sulfur compound was measured in water by an original semistatic method developed in this work for the determination of gas-liquid partitioning. This novel method was validated and then used to determine the Ki of H2S in synthetic media simulating must, fermenting musts at various steps of the fermentation process, and wine. Ki values were found to be mainly dependent on the temperature but also varied with the composition of the medium, especially with the glucose concentration. Finally, a model was developed to quantify the gas-liquid partitioning of H2S in synthetic media simulating must to wine. This model allowed a very accurate prediction of the partition coefficient of H2S: the difference between observed and predicted values never exceeded 4%.

Green technological approach to synthesis hydrophobic stable crystalline calcite particles with one-pot synthesis for oil-water separation during oil spill cleanup.

Science.gov (United States)

Wu, Min-Nan; Maity, Jyoti Prakash; Bundschuh, Jochen; Li, Che-Feng; Lee, Chin-Rong; Hsu, Chun-Mei; Lee, Wen-Chien; Huang, Chung-Ho; Chen, Chien-Yen

2017-10-15

The process of separating oil and water from oil/water mixtures is an attractive strategy to answer the menace caused by industrial oil spills and oily wastewater. In addition, water coproduced during hydrocarbon exploitation, which can be an economic burden and risk for freshwater resources, can become an important freshwater source after suitable water-oil separation. For oil-water separation purposes, considerable attention has been paid to the preparation of hydrophobic-oleophilic materials with modified surface roughness. However, due to issues of thermodynamic instability, costly and complex methods as well as lack of ecofriendly compounds, most of hydrophobic surface modified particles are of limited practical application. The study presents a facile procedure, to synthesize crystalline particles of calcite, which is the most stable polymorph of CaCO 3 from industrial CaCO 3 using oleic acid as an additive in a one-pot synthesis method. The XRD results show that the synthesized particles were a well-crystallized form of calcite. The FTIR results reflect the appearance of the alkyl groups from the oleic acid in synthesized particles which promotes the production of calcite with 'rice shape' (1.64 μm) (aggregated by spherical nanoparticle of 19.56 nm) morphology with concomitant changes in its surface wettability from hydrophilic to hydrophobic. The synthesized particles exhibited near to super hydrophobicity with ∼99% active ratio and a contact angle of 143.8°. The synthesized hydrophobic calcite particles had an oleophilic nature where waste diesel oil adsorption capacity of synthesized calcium carbonate (HCF) showed a very high (>99%) and fast (7 s) oil removal from oil-water mixture. The functional group of long alkyl chain including of CO bounds may play critical roles for adsorption of diesel oils. Moreover, the thermodynamically stable crystalline polymorph calcite (compared to vaterite) exhibited excellent recyclability. The isothermal study

Activity coefficients at infinite dilution and physicochemical properties for organic solutes and water in the ionic liquid 1-(2-hydroxyethyl)-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate

International Nuclear Information System (INIS)

Marciniak, Andrzej; Wlazło, Michał

2013-01-01

Highlights: • γ ∞ and K L for 65 solutes in the IL [C 2 OHmim][FAP] were determined by IGC. • Partial molar thermodynamics functions ΔG 1 E,∞ , ΔH 1 E,∞ and ΔS 1 E,∞ were calculated. • Selectivities and capacities for alkanes/thiophene separation problems were calculated. • LFER system constants as a function of T for [C 2 OHmim][FAP] were calculated. • Results were compared to other ILs based on the same cation and anion. -- Abstract: This work presents new data of activity coefficients at infinite dilution, γ ∞ of different organic solutes and water in the 1-(2-hydroxyethyl)-3-methylimidazolium trifluorotris(perfluoroethyl)phosphate, [C 2 OHmim][FAP] ionic liquid. Values of γ ∞ were determined for 65 organic solutes, including alkanes, alkenes, alkynes, cycloalkanes, aromatic hydrocarbons, alcohols, thiophene, ethers, ketones, esters, 1-nitropropane, aldehydes, acetonitrile and water by inverse gas chromatography within the temperature range from (318.15 to 368.15) K. The basic thermodynamic functions, such as partial molar excess Gibbs energies, ΔG 1 E,∞ , enthalpies, ΔH 1 E,∞ and entropies, ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ ∞ values obtained over the temperature range. Additionally the gas–liquid partition coefficients, K L were determined. Experimental values of gas–liquid partition coefficients were used to determine the coefficients in the Abraham solvation parameter model (LFER). Results are compared to previously investigated ionic liquids with the same [C 2 OHmim] + cation and [FAP] − anion. The selectivity and capacity at infinite dilution for alkanes/thiophene extraction problems were calculated from experimental γ ∞ values to verify the possibility of investigated ionic liquid as an entrainer in liquid–liquid extraction

Experimental determination and thermodynamic modeling of phase equilibrium and protein partitioning in aqueous two-phase systems containing biodegradable salts

International Nuclear Information System (INIS)

Perez, Brenda; Malpiedi, Luciana Pellegrini; Tubío, Gisela; Nerli, Bibiana; Alcântara Pessôa Filho, Pedro de

2013-01-01

Highlights: ► Binodal data of systems (water + polyethyleneglycol + sodium) succinate are reported. ► Pitzer model describes the phase equilibrium of systems formed by polyethyleneglycol and biodegradable salts satisfactorily. ► This simple thermodynamic framework was able to predict the partitioning behaviour of model proteins acceptably well. - Abstract: Phase diagrams of sustainable aqueous two-phase systems (ATPSs) formed by polyethyleneglycols (PEGs) of different average molar masses (4000, 6000, and 8000) and sodium succinate are reported in this work. Partition coefficients (Kps) of seven model proteins: bovine serum albumin, catalase, beta-lactoglobulin, alpha-amylase, lysozyme, pepsin, urease and trypsin were experimentally determined in these systems and in ATPSs formed by the former PEGs and other biodegradable sodium salts: citrate and tartrate. An extension of Pitzer model comprising long and short-range term contributions to the excess Gibbs free energy was used to describe the (liquid + liquid) equilibrium. Comparison between experimental and calculated tie line data showed mean deviations always lower than 3%, thus indicating a good correlation. The partition coefficients were modeled by using the same thermodynamic approach. Predicted and experimental partition coefficients correlated quite successfully. Mean deviations were found to be lower than the experimental uncertainty for most of the assayed proteins.

Influence of infiltrated water on the change of formation water and oil permeability of crude oil bearing rocks

Energy Technology Data Exchange (ETDEWEB)

Cubric, S

1970-09-01

A brief desription is given of the causes of permeability reduction of oil-bearing rocks, due to well damage during the drilling and well completion or when working over wells. The physical properties of 2-phase flow (crude oil-water) and the possibility of increasing the existing permeability of the formation, because of the water infiltrated from the well into the crude oil layer, are described in detail. Field examples show that there are such cases, and that the artificially increased existing permeability of water-bearing rocks can be reduced and even brought to normal, if the adjacent formation zone layer is treated with surfactants (e.g., Hyflo dissolved in crude oil).

Nano-and microstructure of air/oil/water interfaces

International Nuclear Information System (INIS)

McGillivray, D.; Mata, J.; White, J.; Zank, J.

2009-01-01

Full text: We report the creation of air/oil/water interfaces with variable thickness oil films, using polyisobutylen based (PIB) surfactants co-spread with long-chain paraffinic alkanes on clean water surfaces. The resultant stable oil layers are readily measurable with simple surface techniques, exhibit physical densities the same as expected for bulk oils, and are up to - 1 00 A thick above the water surface as determined using x-ray reflectometry. This provides a ready system for studying the competition of surfactants at the oil/water interface. Results from the competition of a non-ionic polyamide surfactant or an anionic sodium dodecyl sulfate with the PIB surfactant are reported. However, this smooth oil layer does not account for the total volume of spread oil, nor is the increase in thickness proportional to the film compression. Brewster angle microscopy (BAM) reveals surfactant and oil structures on the scale of 1 to 10μm at the interface. At low surface pressure (π m Nm-1) large, -10μm inhomogeneities are observed. Beyond a phase transition observed at ∼ 24 m Nm-1 a structure with a spongy appearance and a micron-scale texture develops. These structures have implications for understanding the microstructure at the oil/water interface in emulsions.

The separation of stable water-in-oil emulsions

International Nuclear Information System (INIS)

Velicogna, D.; Koundakjiian, A.; Beausejour, I.

1993-01-01

Stable oil-in-water emulsions are a major problem in the recovery of spilled oils. Such emulsions can contain as little as 10% oil and can have properties very different from the original oils, making their storage and disposal difficult. These problems have led to experiments testing the feasibility of a process for separating these stable emulsions into dischargeable water and reusable oil. The technique investigated involves use of a recyclable solvent to remove the oil and subsequent distillation and/or membrane treatment to recover the oil and recycle the solvent. Results of preliminary tests show that stable water-in-oil emulsions can be separated quite readily with a regenerated solvent system. The only products of these systems are oil, which can be sent to a refinery, and dischargeable water. The recycled solvent can be used many times without any significant decrease in separation efficiency. In order to enhance the throughput of the system, a solvent vapor stripping method was invented. This stripping method also improves the quality of the products and the recycled solvent. Membrane methods can be used as a post-treatment for the produced water in order to achieve more adequate compliance with discharge limits. 4 refs., 3 figs., 5 tabs

40 CFR 60.692-3 - Standards: Oil-water separators.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 6 2010-07-01 2010-07-01 false Standards: Oil-water separators. 60.692... Emissions From Petroleum Refinery Wastewater Systems § 60.692-3 Standards: Oil-water separators. (a) Each oil-water separator tank, slop oil tank, storage vessel, or other auxiliary equipment subject to the...

Stochastic modeling of phosphorus transport in the Three Gorges Reservoir by incorporating variability associated with the phosphorus partition coefficient

Energy Technology Data Exchange (ETDEWEB)

Huang, Lei; Fang, Hongwei; Xu, Xingya; He, Guojian; Zhang, Xuesong; Reible, Danny

2017-08-01

Phosphorus (P) fate and transport plays a crucial role in the ecology of rivers and reservoirs in which eutrophication is limited by P. A key uncertainty in models used to help manage P in such systems is the partitioning of P to suspended and bed sediments. By analyzing data from field and laboratory experiments, we stochastically characterize the variability of the partition coefficient (Kd) and derive spatio-temporal solutions for P transport in the Three Gorges Reservoir (TGR). We formulate a set of stochastic partial different equations (SPDEs) to simulate P transport by randomly sampling Kd from the measured distributions, to obtain statistical descriptions of the P concentration and retention in the TGR. The correspondence between predicted and observed P concentrations and P retention in the TGR combined with the ability to effectively characterize uncertainty suggests that a model that incorporates the observed variability can better describe P dynamics and more effectively serve as a tool for P management in the system. This study highlights the importance of considering parametric uncertainty in estimating uncertainty/variability associated with simulated P transport.

40 CFR 61.347 - Standards: Oil-water separators.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 8 2010-07-01 2010-07-01 false Standards: Oil-water separators. 61.347... Waste Operations § 61.347 Standards: Oil-water separators. (a) Except as provided in § 61.352 of this subpart, the owner or operator shall meet the following standards for each oil-water separator in which...

Estimation Of Height Of Oil -Water Contact Above Free Water Level ...

African Journals Online (AJOL)

An estimate of oil-water contact (OWC) and the understanding of the capillary behaviour of hydrocarbon reservoirs are vital for optimum reservoir characterization, hydrocarbon exploration and production. Hence, the height of oil-water contact above free water level for different rock types from some Niger Delta reservoirs ...

Tribology of steel/steel interaction in oil-in-water emulsion; a rationale for lubricity.

Science.gov (United States)

Kumar, Deepak; Daniel, Jency; Biswas, S K

2010-05-15

Oil droplets are dispersed in water by an anionic surfactant to form an emulsion. The lubricity of this emulsion in steel/steel interaction is explored in a ball on flat nanotribometer. The droplet size and charge are measured using dynamic light scattering, while the substrate charge density is estimated using the pH titration method. These data are combined to calculate the DLVO forces for the droplets generated for a range of surfactant concentration and two oil to water volume ratios. The droplets have a clear bi-modal size distribution. The study shows that the smaller droplets which experience weak repulsion are situated (at the highest DLVO barrier) much closer to the substrate than the bigger droplets, which experience the same DLVO force, are. We suggest that the smaller droplets thus play a more important role in lubricity than what the bigger droplets do. The largest volume of such small droplets occurs in the 0.5 mM-1 mM range of surfactant concentration and 1% oil to water volume ratio, where the coefficient of friction is also observed to be the least. Copyright © 2010 Elsevier Inc. All rights reserved.

Fluxpart: Open source software for partitioning carbon dioxide and water vapor fluxes

Science.gov (United States)

The eddy covariance method is regularly used for measuring gas fluxes over agricultural fields and natural ecosystems. For many applications, it is desirable to partition the measured fluxes into constitutive components: the water vapor flux into transpiration and direct evaporation components, and ...

Determination and prediction of octanol-air partition coefficients for organophosphate flame retardants.

Science.gov (United States)

Wang, Qingzhi; Zhao, Hongxia; Wang, Yan; Xie, Qing; Chen, Jingwen; Quan, Xie

2017-11-01

Organophosphate flame retardants (OPFRs) have attracted wide concerns due to their toxicities and ubiquitous occurrence in the environment. In this work, Octanol-air partition coefficient (K OA ) for 14 OPFRs including 4 halogenated alkyl-, 5 aryl- and 5 alkyl-OPFRs, were estimated as a function of temperature using a gas chromatographic retention time (GC-RT) method. Their log K OA-GC values and internal energies of phase transfer (Δ OA U/kJmol -1 ) ranged from 8.03 to 13.0 and from 69.7 to 149, respectively. Substitution pattern and molar volume (V M ) were found to be capable of influencing log K OA-GC values of OPFRs. The halogenated alkyl-OPFRs had higher log K OA-GC values than aryl- or alkyl-OPFRs. The bigger the molar volume was, the greater the log K OA-GC values increased. In addition, a predicted model of log K OA-GC versus different relative retention times (RRTs) was developed with a high cross-validated value (Q 2 (cum) ) of 0.951, indicating a good predictive ability and stability. Therefore, the log K OA-GC values of the remaining OPFRs can be predicted by using their RRTs on different GC columns. Copyright © 2017 Elsevier Inc. All rights reserved.

Determination of uranium partition coefficients of a semi-arid soil in Bahia

International Nuclear Information System (INIS)

Fernandes, Heloisa H.F.; Pontedeiro, Elizabeth M.; Su, Jian

2013-01-01

In mining and processing industries, the subsurface is one of the most vulnerable compartments to environmental contamination. Understanding the interactions between soil and contaminants is critical for predicting the possible environmental impacts caused by mining and milling operations. One of the main parameters used for this purpose is the partition (or distribution) coefficient, K d , which allows a relatively simple modeling approach by grouping various sorption phenomena into a single value. However, this parameter is strongly influenced by the physical and chemical characteristics of the medium, such as soil type, pH and solution composition. Thus, this study aims to assess the values of K d for uranium of typical soils from Bahia's semi-arid region using two different types of solute, one being a standard solution of uranyl acetate and one the liquor of uranium generated during processing. To calculate this parameter, batch adsorption experiments were carried out and adsorption isotherms (linear, Langmuir and Freundlich) were constructed using the Mathematica software. Results obtained for a single type of soil showed reduced values of K d for a liquor containing uranium when compared to values obtained with the uranyl acetate solution. This indicates that uranium from liquor is less adsorbed onto soil particles, and hence may move more quickly into the subsurface. (author)

Comparative transcriptome and metabolite analysis of oil palm and date palm mesocarp that differ dramatically in carbon partitioning

Science.gov (United States)

Bourgis, Fabienne; Kilaru, Aruna; Cao, Xia; Ngando-Ebongue, Georges-Frank; Drira, Noureddine; Ohlrogge, John B.; Arondel, Vincent

2011-01-01

Oil palm can accumulate up to 90% oil in its mesocarp, the highest level observed in the plant kingdom. In contrast, the closely related date palm accumulates almost exclusively sugars. To gain insight into the mechanisms that lead to such an extreme difference in carbon partitioning, the transcriptome and metabolite content of oil palm and date palm were compared during mesocarp development. Compared with date palm, the high oil content in oil palm was associated with much higher transcript levels for all fatty acid synthesis enzymes, specific plastid transporters, and key enzymes of plastidial carbon metabolism, including phosphofructokinase, pyruvate kinase, and pyruvate dehydrogenase. Transcripts representing an ortholog of the WRI1 transcription factor were 57-fold higher in oil palm relative to date palm and displayed a temporal pattern similar to its target genes. Unexpectedly, despite more than a 100-fold difference in flux to lipids, most enzymes of triacylglycerol assembly were expressed at similar levels in oil palm and date palm. Similarly, transcript levels for all but one cytosolic enzyme of glycolysis were comparable in both species. Together, these data point to synthesis of fatty acids and supply of pyruvate in the plastid, rather than acyl assembly into triacylglycerol, as a major control over the storage of oil in the mesocarp of oil palm. In addition to greatly increasing molecular resources devoted to oil palm and date palm, the combination of temporal and comparative studies illustrates how deep sequencing can provide insights into gene expression patterns of two species that lack genome sequence information. PMID:21709233

Exploratory study on prevaporation membranes for removal of water from water-crude oil emulsions

Energy Technology Data Exchange (ETDEWEB)

1989-01-11

The main objective of this study was to explore the feasibility of removing water from oil/water and water/oil emulsions by means of prevaporation. Simulated oil/water and water/oil emulsions were prepared by mixing water and kerosene of various concentrations and stabilized by adding sodium lauryl sulfate. Preliminary experiments were conducted on 12 membranes fabricated from two different materials. One membrane of each type of material was chosen for further work based on the results of preliminary tests, in which two different kinds of membranes, cellulose and polyvinylalcohol, were used. All experiments were carried out under two different down-stream pressures and various temperatures. The tests showed clearly that permeation rate increases at increasing temperatures. It was demonstrated that over 97% of water can be recovered from synthetic oil emulsions. The results also proved that both cellulose and polyvinylalcohol membranes produced permeates relatively free of oil even when the synthetic or crude oil emulsions had oil content higher than 90%. The study concluded that prevaporation was effective, but more extensive studies on various field oil emulsions with improved membrane material and systems were necessary due to the complex and site-specific characteristics of the actual field emulsions. 3 figs., 8 tabs.

Determination of 1-octanol-air partition coefficient using gaseous diffusion in the air boundary layer.

Science.gov (United States)

Ha, Yeonjeong; Kwon, Jung-Hwan

2010-04-15

Exact determination of the partition coefficient between 1-octanol and air (K(OA)) is very important because it is a key descriptor for describing the thermodynamic partitioning between the air and organic phases. In spite of its importance, the number and quality of experimental K(OA) values for hydrophobic organic chemicals are limited because of experimental difficulties. Thus, to measure K(OA) values, a high-throughput method was developed that used liquid-phase extraction with 1-octanol drop at the tip of a microsyringe needle. The concentration in the headspace surrounding the 1 muL octanol drop was equilibrated with liquid octanol containing polycyclic aromatic hydrocarbons (PAHs). The change in concentrations of PAHs in the octanol drop was measured to obtain mass transfer rate constants, and these rate constants were then converted into K(OA) values using a film diffusion model. Thirteen polycyclic aromatic hydrocarbons with log K(OA) between 5 and 12 were chosen for the proof of the principle. Experimental determination of log K(OA) was accomplished in 30 h for PAHs with their log K(OA) less than 11. The measured log K(OA) values were very close to those obtained by various experimental and estimation methods in the literature, suggesting that this new method can provide a fast and easy determination of log K(OA) values for many chemicals of environmental interests. In addition, the applicability of the method can be extended to determine Henry's law constant for compounds with low vapor pressure and to estimate gaseous transfer rate of semivolatile compounds for environmental fate modeling.

Predicting soil-water partitioning of polycyclic aromatic hydrocarbons and polychlorinated biphenyls by desorption with methanol-water mixtures at different temperatures.

Science.gov (United States)

Krauss, M; Wilcke, W

2001-06-01

We evaluated a method to determine organic carbon-normalized soil-water partition coefficients (Koc) of 20 PAHs and 12 PCBs by desorption in the presence of a cosolvent (methanol fractions of 0.1-0.9) and at different temperatures (20-80 degrees C). The Koc values, the deviation factor from ideal sorption alpha, and the desorption enthalpies delta Hdes were estimated by nonlinear regression of log Koc on the methanol fractions and on T. The Koc values of individual compounds varied up to a factor of 100 among the studied 11 urban soils. The calculated alpha and delta Hdes of individual compounds varied considerably among the soils (coefficients of variation 5-20% and 20-30%, respectively), alpha increased with increasing hydrophobicity of the compounds. A sequential extraction with four temperature/methanol fraction combinations followed by a nonlinear regression allowed for the direct determination of the Koc, alpha, and delta Hdes. The use of less temperature/methanol fraction combinations requires a suitable estimation of alpha and delta Hdes, as their choice may change the obtained Koc values by up to a factor of 10. The proposed method is suitable for a routine determination of Koc values of PAHs and PCBs for small soil samples (2-6 g) and low concentrations (down to 0.3 mg kg-1 of sigma 20 PAHs and 1.2 micrograms kg-1 of sigma 12 PCBs).

Determination of solid-liquid partition coefficients (K{sub d}) for diazinon, propetamphos and cis-permethrin: implications for sheep dip disposal

Energy Technology Data Exchange (ETDEWEB)

Cooke, Cindy M.; Shaw, George; Lester, John N.; Collins, Chris D

2004-08-15

Two groups of chemicals are currently licensed for use in sheep dip products in the UK. These are organophosphate (OP) insecticides and synthetic pyrethroid (SP) insecticides. SPs are deemed to be less toxic to human health than OPs, although they are approximately 100 times more toxic to some elements of the aquatic environment. Three insecticides were selected for experimental investigation: diazinon, propetamphos (OPs) and cis-permethrin (SP), representative of the active ingredients used in sheep dip formulations, with additional uses in insect control in crops, and for domestic control of flies, mosquitoes, cockroaches, lice, ticks and spiders. The UK Government has recently reviewed agricultural practices relating to the disposal of used sheep dip, because the constituent insecticides are frequently detected in UK watercourses and the presence of these compounds is a severe hazard to the aquatic environment. Standard batch sorption experiments were carried out to investigate insecticide partitioning from water to soil, and the relationship between sorption and soil organic carbon content is discussed. Sorption isotherms and K{sub d} values showed that cis-permethrin adsorption was fastest on all five soils investigated, exhibiting the greatest total partitioning to the soil phase (83.8-94.8%) and high resistance to desorption. In comparison, the OP insecticides exhibited moderately strong soil adsorption as evidenced by their K{sub d} coefficients (diazinon K{sub d} 12-35 and propetamphos K{sub d} 9-60), with low sorption reversibility (<15%). Calculation of a hydrological retardation factor in a scenario representative of a typical UK environment suggested that SP insecticides such as cis-permethrin will not migrate in the soil profile due to their virtual immobility and strong soil retention, and thus waste sheep dip disposal to agricultural land should not pose a risk to aquatic life if applied with appropriate controls.

In-Situ Burning of Crude Oil on Water

DEFF Research Database (Denmark)

van Gelderen, Laurens

in the small scale water basin. Boilovers were also observed during the burning of a heavy crude oil with a substantial light fraction without a water layer, however, which suggests that water is not essential for boilover occurrence. Further studies are required to determine the conditions under which......The fire dynamics and fire chemistry of in-situ burning of crude oil on water was studied in order to improve predictions on the suitability of this oil spill response method. For this purpose, several operational parameters were studied to determine the factors that control the burning efficiency...... of in-situ burning, i.e. the amount of oil (in wt%) removed from the water surface by the burning process. The burning efficiency is the main parameter for expressing the oil removal effectiveness of in-situ burning as response method and is thus relevant for suitability predictions of in-situ burning...

Thermodynamics and activity coefficients at infinite dilution for organic solutes and water in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide

International Nuclear Information System (INIS)

Domańska, Urszula; Lukoshko, Elena Vadimovna

2014-01-01

Highlights: • Measurements of activity coefficients at infinite dilution using GLC. • Sixty one organic solvents in the ionic liquid 1-butyl-1-methylmorpholinium tricyanomethanide. • High selectivity for heptane/thiophene, or pyridine, or 1-nitropropane. • The excess thermodynamic functions and the gas–liquid partition coefficients were presented. • Possible entrainer for the extraction of sulphur and nitrogen-compounds from alkanes. -- Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 61 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, water, thiophene, ethers, ketones, esters, aldehyde, acetonitrile, pyridine and 1-nitropropane in the ionic liquid (IL) 1-butyl-1-methylmorpholinium tricyanomethanide, [BMMOR][TCM] were determined by gas–liquid chromatography at six temperatures within the range of (318.15 to 368.15) K. The thermodynamic functions at infinite dilution as partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy term T ref ΔS 1 E,∞ were calculated from the experimental γ 13 ∞ values obtained over the temperature range. The density of [BMMOR][TCM] was measured over the temperature range (288.15 to 368.15) K. The gas–liquid partition coefficient K L was calculated for all solutes. The values of selectivity and capacity for a few separation problems such as hexane/benzene, cyclohexane/benzene, heptane/thiophene at T = 328.15 K were calculated from γ 13 ∞ and compared to literature values for similar ionic liquids, viz. N-methyl-2-pyrrolidinone (NMP), and sulfolane. In comparison with the previously measured values for [BMPYR][TCM], the morpholinium IL presents high selectivity for the separation of aromatic hydrocarbons from aliphatic hydrocarbons, and especially thiophene, or piridine from heptane with a slightly lower capacity. New data show that [BMMOR][TCM] IL may be proposed as an alternative solvent for the separation of

Oil production and water management in Oman

International Nuclear Information System (INIS)

Parker, D.H.; Kuijvenhoven, C.A.T.; Waterland, R.D.; Smies, M.

1991-01-01

This paper describes the development of integrated (production) water management in Petroleum Development Oman. In its existing oil fields the water cut is rising rapidly and water production is expected to increase two to three times in the next 15 years. Re-injection of production water will continue to account for less than half of the volume of co-produced water. Current subsurface disposal of production water to shallow Tertiary formations is based on thorough knowledge of the local hydrogeology and does not affect potable water resources. However, in view of the expected increase in production water volume, utilization and disposal options have been re-evaluated. This review has been facilitated by recently acquired data on production water quality and by the results of research in dehydration and de-oiling technologies and of tests with production chemicals. The combined knowledge base is used to arrive at water management strategies for individual oil fields that are sound both in principle and in practice

A new Experimental Rig for Oil Burning on Water

DEFF Research Database (Denmark)

Brogaard, Nicholas L.; Sørensen, Martin X.; Fritt-Rasmussen, Janne

2014-01-01

A new experimental apparatus, the Crude Oil Flammability Apparatus (COFA), has been developed to study in-situ burning of crude and pure oils spilled on water in a controlled laboratory environment with large water-to-oil ratios. The parameters and phenomena studied for an asphaltic crude oil...... is superheated. When the initial crude oil layer thickness exceeded 20 mm the oil became solid and no boilover occurred. The heat-loss to the water sub-layer also had an effect on the burning efficiency and the regression rate was found to reach a constant value after increasing continuously as the oil...... (Grane) and two pure oils (n-Octane and dodecane) with different initial oil layer thicknesses include burning efficiency, burning rate, regression rate, flame height and boilover. Pyrex glass cylinders (157 and 260 mm ID) placed on top of a steel foot in a water basin (1m x 1m x 0.5m) enabled free...

Aqueous-gas phase partitioning and hydrolysis of organic iodides

International Nuclear Information System (INIS)

Glowa, G.A.; Wren, J.C.

2003-01-01

The volatility and decomposition of organic iodides in a reactor containment building are important parameters to consider when assessing the potential consequences of a nuclear reactor accident. However, there are few experimental data available for the volatilities (often reported as partition coefficients) or few rate constants regarding the decomposition (via hydrolysis) of organic iodides. The partition coefficients and hydrolysis rate constants of eight organic iodides, having a range of molecular structures, have been measured in the current studies. This data, and data accumulated in the literature, have been reviewed and discussed to provide guidelines for appropriate organization of organic iodides for the purpose of modelling iodine behaviour under postulated nuclear reactor accident conditions. After assessment of the partition coefficients and their temperature dependences of many classes of organic compounds, it was found that organic iodides could be divided into two categories based upon their volatility relative to molecular iodine. Similarly, hydrolysis rates and their temperature dependences are assigned to the two categories of organic iodides. (author)

Influence of fat crystals in the oil phase on stability of oil-in-water emulsions

NARCIS (Netherlands)

Boekel, van M.A.J.S.

1980-01-01

Coalescence at rest and during flow was studied in emulsions of paraffin oil in water with several surfactants and with crystals of solid paraffin or tristearate in the oil phase. Solid fat in the oil phase was estimated by pulsed nuclear magnetic resonance. Without crystals, oil-in-water emulsions

Water footprints of products of oil palm plantations and palm oil mills in Thailand.

Science.gov (United States)

Suttayakul, Phetrada; H-Kittikun, Aran; Suksaroj, Chaisri; Mungkalasiri, Jitti; Wisansuwannakorn, Ruthairat; Musikavong, Charongpun

2016-01-15

The water footprint (WF) of fresh fruit bunches (FFBs) from oil palm plantations and crude palm oil (CPO) from palm oil mills in southern and eastern Thailand were determined over 25 years. Climatic conditions, soil characteristics, and the characteristics of oil palm growth were considered. The WF of FFBs was 1063 m(3)/ton (t) on average. Green, blue, and grey waters comprised of 68, 18, and 14% of total WF, respectively. The oil palm plantations in Thailand required smaller amounts of indirect blue water. The average WF for producing a ton of CPO of seven mills was 5083 m(3). Most of the waters used in the mills originated from indirect green, blue and grey waters from the plantations. The direct blue water used in the mills had less impact on the total WF, lower than 1% of the total WF. Average percentages of green, blue, and grey waters of 69, 16, and 15% of total WF were determined for the mills, respectively. The water deprivation of the FFBs and CPO ranged from 0.73-12.9 and 3.44-58.3 m(3)H2Oeq/t, respectively. In 2013, the CPO production in Thailand including green, blue, and grey waters from plantation and blue water from mills required 11,343 million m(3) water. If the oil palm variety Suratthani 7 is used in the plantation, it would increase the yield from 15.2 to 22.8 t FFBs/ha-year and decrease the WF to 888 m(3)/t FFBs. The average value of the oil extraction rate (OER) of mills was 18.1%. With an increase in the OER of 1%, a reduction of the WF of 250 m(3)/t CPO or 5.1% of total WF could be obtained. Copyright © 2015 Elsevier B.V. All rights reserved.

Experiments in water-macrophyte systems to uncover the dynamics of pesticide mitigation processes in vegetated surface waters/streams.

Science.gov (United States)

Stang, Christoph; Bakanov, Nikita; Schulz, Ralf

2016-01-01

Knowledge on the dynamics and the durability of the processes governing the mitigation of pesticide loads by aquatic vegetation in vegetated streams, which are characterized by dynamic discharge regimes and short chemical residence times, is scarce. In a static long-term experiment (48 h), the dissipation of five pesticides from the aqueous phase followed a biphasic pattern in the presence of aquatic macrophytes. A dynamic concentration decrease driven by sorption to the macrophytes ranged from 8.3 to 60.4% for isoproturon and bifenox, respectively, within the first 2 h of exposure. While the aqueous concentrations of imidacloprid, isoproturon, and tebufenozide remained constant thereafter, the continuous but decelerated concentration decrease of difenoconazole and bifenox in the water-macrophyte systems used here was assumed to be attributed to macrophyte-induced degradation processes. In addition, a semi-static short-term experiment was conducted, where macrophytes were transferred to uncontaminated medium after 2 h of exposure to simulate a transient pesticide peak. In the first part of the experiment, adsorption to macrophytes resulted in partitioning coefficients (logK D_Adsorp) ranging from 0.2 for imidacloprid to 2.2 for bifenox. One hour after the macrophytes were transferred to the uncontaminated medium, desorption of the compounds from the macrophytes resulted in a new phase equilibrium and K D_Desorp values of 1.46 for difenoconazole and 1.95 for bifenox were determined. A correlation analysis revealed the best match between the compound affinity to adsorb to macrophytes (expressed as K D_Adsorp) and their soil organic carbon-water partitioning coefficient (K OC) compared to their octanol-water partitioning coefficient (K OW) or a mathematically derived partitioning coefficient.

Biomass partitioning and root morphology of savanna trees across a water gradient

NARCIS (Netherlands)

Tomlinson, K.W.; Sterck, F.J.; Bongers, F.; Silva, da D.A.; Barbosa, E.R.; Ward, D.; Bakker, F.T.; Kaauwen, van M.P.W.; Prins, H.H.T.; Bie, de S.; Langevelde, van F.

2012-01-01

1. Plant organ biomass partitioning has been hypothesized to be driven by resources, such that species from drier environments allocate more biomass to roots than species from wetter environments to access water at greater soil depths. In savanna systems, fire may select for greater allocation to

Activity coefficients at infinite dilution measurements for organic solutes and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate

International Nuclear Information System (INIS)

Domanska, Urszula; Krolikowska, Marta; Acree, William E.; Baker, Gary A.

2011-01-01

Research highlights: → Measurements of activity coefficients at infinite dilution using GLC. → 36 organic solvents and water in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB]. → Possible entrainer for different separation processes. → The partial molar excess thermodynamic functions at infinite dilution were calculated. - Abstract: The activity coefficients at infinite dilution, γ 13 ∞ , for 36 solutes, including alkanes, cycloalkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, thiophene, tetrahydrofuran, ethers, acetone, and water, in the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, [EMIM][TCB], were determined by gas-liquid chromatography at temperatures from 298.15 K to 358.15 K. These values are compared to those previously published for selected solutes in the same ionic liquid. The values of the partial molar excess Gibbs free energy ΔG 1 E,∞ , enthalpy ΔH 1 E,∞ , and entropy ΔS 1 E,∞ at infinite dilution were calculated from the experimental γ 13 ∞ values obtained over the temperature range. Three gas-liquid partition coefficients, K L were calculated for all solutes and the Abraham solvation parameter model is discussed. The values of the selectivity for different separation problems were calculated from γ 13 ∞ and compared to literature values for N-methyl-2-pyrrolidinone (NMP), sulfolane, 1-decyl-3-methylimidazolium tetracyanoborate, [DMIM][TCB], and additional ionic liquids.

Partitioning evapotranspiration fluxes with water stable isotopic measurements: from the lab to the field

Science.gov (United States)

Quade, M. E.; Brueggemann, N.; Graf, A.; Rothfuss, Y.

2017-12-01

Water stable isotopes are powerful tools for partitioning net into raw water fluxes such as evapotranspiration (ET) into soil evaporation (E) and plant transpiration (T). The isotopic methodology for ET partitioning is based on the fact that E and T have distinct water stable isotopic compositions, which in turn relies on the fact that each flux is differently affected by isotopic kinetic effects. An important work to be performed in parallel to field measurements is to better characterize these kinetic effects in the laboratory under controlled conditions. A soil evaporation laboratory experiment was conducted to retrieve characteristic values of the kinetic fractionation factor (αK) under varying soil and atmospheric water conditions. For this we used a combined soil and atmosphere column to monitor the soil and atmospheric water isotopic composition profiles at a high temporal and vertical resolution in a nondestructive manner by combining micro-porous membranes and laser spectroscopy. αK was calculated by using a well-known isotopic evaporation model in an inverse mode with the isotopic composition of E as one input variable, which was determined using a micro-Keeling regression plot. Knowledge on αK was further used in the field (Selhausen, North Rhine-Westphalia, Germany) to partition ET of catch crops and sugar beet (Beta vulgaris) during one growing season. Soil and atmospheric water isotopic profiles were measured automatically across depths and heights following a similar modus operandi as in the laboratory experiment. Additionally, a newly developed continuously moving elevator was used to obtain water vapor isotopic composition profiles with a high vertical resolution between soil surface, plant canopy and atmosphere. Finally, soil and plant samples were collected destructively to provide a comparison with the traditional isotopic methods. Our results illustrate the changing proportions of T and E along the growing season and demonstrate the

SPECIES-SPECIFIC PARTITIONING OF SOIL WATER RESOURCES IN AN OLD-GROWTH DOUGLAS-FIR/WESTERN HEMLOCK FOREST

Science.gov (United States)

Although tree- and stand-level estimates of forest water use are increasingly common, relatively little is known about partitioning of soil water resources among co-occurring tree species. We studied seasonal courses of soil water utilization in a 450-year-old Pseudotsuga menzies...

Novel Downhole Electromagnetic Flowmeter for Oil-Water Two-Phase Flow in High-Water-Cut Oil-Producing Wells.

Science.gov (United States)

Wang, Yanjun; Li, Haoyu; Liu, Xingbin; Zhang, Yuhui; Xie, Ronghua; Huang, Chunhui; Hu, Jinhai; Deng, Gang

2016-10-14

First, the measuring principle, the weight function, and the magnetic field of the novel downhole inserted electromagnetic flowmeter (EMF) are described. Second, the basic design of the EMF is described. Third, the dynamic experiments of two EMFs in oil-water two-phase flow are carried out. The experimental errors are analyzed in detail. The experimental results show that the maximum absolute value of the full-scale errors is better than 5%, the total flowrate is 5-60 m³/d, and the water-cut is higher than 60%. The maximum absolute value of the full-scale errors is better than 7%, the total flowrate is 2-60 m³/d, and the water-cut is higher than 70%. Finally, onsite experiments in high-water-cut oil-producing wells are conducted, and the possible reasons for the errors in the onsite experiments are analyzed. It is found that the EMF can provide an effective technology for measuring downhole oil-water two-phase flow.

Novel Downhole Electromagnetic Flowmeter for Oil-Water Two-Phase Flow in High-Water-Cut Oil-Producing Wells

Directory of Open Access Journals (Sweden)

Yanjun Wang

2016-10-01

Full Text Available First, the measuring principle, the weight function, and the magnetic field of the novel downhole inserted electromagnetic flowmeter (EMF are described. Second, the basic design of the EMF is described. Third, the dynamic experiments of two EMFs in oil-water two-phase flow are carried out. The experimental errors are analyzed in detail. The experimental results show that the maximum absolute value of the full-scale errors is better than 5%, the total flowrate is 5–60 m3/d, and the water-cut is higher than 60%. The maximum absolute value of the full-scale errors is better than 7%, the total flowrate is 2–60 m3/d, and the water-cut is higher than 70%. Finally, onsite experiments in high-water-cut oil-producing wells are conducted, and the possible reasons for the errors in the onsite experiments are analyzed. It is found that the EMF can provide an effective technology for measuring downhole oil-water two-phase flow.

Atrazine and Diuron partitioning within a soil-water-surfactant system

Science.gov (United States)

Wang, P.; Keller, A.

2006-12-01

The interaction between pesticide and soil and water is even more complex in the presence of surfactants. In this study, batch equilibrium was employed to study the sorption of surfactants and the partitioning behaviors of Atrazine and Diuron within a soil-water-surfactant system. Five soils and four surfactants (nonionic Triton- 100, cationic Benzalkonium Chloride (BC), anionic Linear Alkylbenzenesulfonate (LAS), and anionic Sodium Dodecyl Sulfate (SDS)) were used. All surfactant sorption isotherms exhibited an initial linear increase at low surfactant concentrations but reached an asymptotic value as the surfactant concentrations increased. Among the surfactants, BC had the highest sorption onto all soils, followed by Triton-100 and then by LAS and SDS, implying that the nature of the charge significantly influences surfactant sorption. Sorption of either Triton-100 or BC was highly correlated with soil Cation Exchange Capacity (CEC) while that of LAS and SDS was complicated by the presence of Ca2+ and Mg2+ in the aqueous phase and the CEC sites. Both LAS and SDS formed complexes with Ca2+ and Mg2+, resulting in a significant decrease in the detergency of the surfactants. At high surfactant concentrations and with micelles present in the aqueous phase, the micelles formed a more competitive partitioning site for the pesticides, resulting in less pesticide sorbed to the soil. At low Triton-100 and BC concentration, the sorption of the surfactants first resulted in less Atrazine sorption but more Diuron sorption, implying competition between the surfactants and Atrazine, which serves as an indirect evidence that there is a different sorption mechanism for Atrazine. Atrazine is a weak base and it protonates and becomes positively charged near particle surfaces where the pH is much lower than in the bulk solution. The protonated Atrazine may then be held on the CEC sites via electrostatic attraction. Triton-100, LAS and SDS sorbed on the soil showed similar

Water control for enhanced oil recovery

Energy Technology Data Exchange (ETDEWEB)

Cole, R.C.; Mody, B.; Pace, J.

1981-11-01

Gains in recovery efficiency in W. Texas oil and gas fields have been realized as a result of applying 4 different chemical processes, either singly or in combination. Each of the 4 chemical processes has been tailored to meet specific reservoir requirements. Complete plugging of high flow capacity channels can be accomplished, and the high water production portion of a producing zone can be sealed by injection of gel-forming chemicals into the matrix. Both floodwater diversion and water-oil mobility ratio improvement can be attained by in situ polymerization of a one-stage polymer bank in the reservoir. In producing wells, the water-oil production ratio can be favorably changed by treating certain formulations with a nonplugging polymer which tends to restrict water flow but not oil. One feature which each of the 4 processes has in common is the ability to invade deeply into matrix which may produce long lasting results. A description of each process is presented with various placement techniques used to obtain optimum results. Data from fields which have benefited from these treatments are presented. The work describes what may be expected with each of these proven processes based on field results.

Superfluid Kubo formulas from partition function

International Nuclear Information System (INIS)

Chapman, Shira; Hoyos, Carlos; Oz, Yaron

2014-01-01

Linear response theory relates hydrodynamic transport coefficients to equilibrium retarded correlation functions of the stress-energy tensor and global symmetry currents in terms of Kubo formulas. Some of these transport coefficients are non-dissipative and affect the fluid dynamics at equilibrium. We present an algebraic framework for deriving Kubo formulas for such thermal transport coefficients by using the equilibrium partition function. We use the framework to derive Kubo formulas for all such transport coefficients of superfluids, as well as to rederive Kubo formulas for various normal fluid systems

Influence of Water and Mineral Oil on the Leaks in Satellite Motor Commutation Unit Clearances

Directory of Open Access Journals (Sweden)

Śliwiński Paweł

2017-09-01

Full Text Available The article describes the flow rates of mineral oil and water flowing, as working media, through the commutation unit of a hydraulic satellite motor. It is demonstrated that geometrical dimensions of commutation unit clearances change as a function of the machine shaft rotation angle. Methods for measuring the rate of this flow and the pressure in the working chamber are presented. The results of pressure measurements in the working chamber during the transition from the filling cycle to the emptying cycle are included. The pressure in the motor’s working chamber changes linearly as a function of the shaft rotation angle, which has a significant effect on the leakage in the commutation unit clearances. The paper presents new mathematical formulas in the form: Q=f(Δpγ to calculate the flow rate of water and mineral oil in the commutation unit clearances. The γ factor is described as a function of fluid viscosity and clearance length (the motor shaft rotation angle. The coefficients used in these formulas were determined based on the results of laboratory tests of a motor supplied with water and mineral oil.

The influence of precipitation kinetics on trace element partitioning between solid and liquid solutions: A coupled fluid dynamics/thermodynamics framework to predict distribution coefficients

Science.gov (United States)

Kavner, A.

2017-12-01

In a multicomponent multiphase geochemical system undergoing a chemical reaction such as precipitation and/or dissolution, the partitioning of species between phases is determined by a combination of thermodynamic properties and transport processes. The interpretation of the observed distribution of trace elements requires models integrating coupled chemistry and mechanical transport. Here, a framework is presented that predicts the kinetic effects on the distribution of species between two reacting phases. Based on a perturbation theory combining Navier-Stokes fluid flow and chemical reactivity, the framework predicts rate-dependent partition coefficients in a variety of different systems. We present the theoretical framework, with applications to two systems: 1. species- and isotope-dependent Soret diffusion of species in a multicomponent silicate melt subjected to a temperature gradient, and 2. Elemental partitioning and isotope fractionation during precipitation of a multicomponent solid from a multicomponent liquid phase. Predictions will be compared with results from experimental studies. The approach has applications for understanding chemical exchange in at boundary layers such as the Earth's surface magmatic systems and at the core/mantle boundary.

(Liquid + liquid) equilibrium for systems composed of clove and allspice essential oil compounds and hydrous ethanol at T = 298.2 K

International Nuclear Information System (INIS)

Koshima, Cristina C.; Umeda, Thayla K.; Nakamoto, Karina T.; Venâncio, Larissa L.; Aracava, Keila K.; Rodrigues, Christianne E.C.

2016-01-01

Highlights: • A fraction enriched in oxyterpenes can be obtained via the deterpenation process. • Liquid extraction with hydrous ethanol can be applied to essential oil deterpenation. • Distribution coefficients of caryophyllene, methyl eugenol and eugenol were studied. • Eugenol has the highest distribution coefficient compared to the data in the literature. • Phase compositions were well described by the NRTL parameters. - Abstract: In the deterpenation process of essential oils, a fraction enriched in oxyterpenes is obtained. When compared to terpenic hydrocarbons, this fraction is more stable and soluble in water, maintaining the characteristic flavor and fragrance of the crude oil. Solvent extraction is an interestingly popular technique that is proposed for the fractionation of essential oils (once it can be performed under atmospheric pressure and ambient temperature) and contributes to the maintenance of the sensory quality of essential oils. The use of hydrous ethanol as a solvent for the (liquid + liquid) extraction process has shown advantages when the components of interest are completely soluble in ethanol, and their partition can be adjusted based on the level of hydration of the solvent. In addition, for some purposes, the fractions obtained from the separation process can be used without removing the solvent. Therefore, the primary goal of this study was to investigate the (liquid + liquid) equilibrium at T = (298.2 ± 0.1) K of model systems composed of (caryophyllene + eugenol + ethanol + water) (i.e., a clove essential oil model system) and (caryophyllene + methyl eugenol + eugenol + ethanol + water) (i.e., an allspice essential oil model system) to provide the information required for the proper design and optimization of the associated deterpenation processes. For both systems studied, it was noted that increased water content in the solvent decreases the extraction of the essential compounds and increases the selectivity of the

Chromatographic determination of the rate and extent of absorption of air pollutants by sea water

International Nuclear Information System (INIS)

Nikolakaki, S.; Vassilakos, C.; Katsanos, N.A.

1994-01-01

A simple chromatographic method is developed to determine the rate constant for expulsion of an air pollutant from water or its diffusion parameter in the liquid, the rate constant for chemical reaction of the pollutant with water, its mass transfer coefficient in the liquid, and the partition coefficient between liquid water and air. From these physicochemical parameters, the absorption rate by sea water and, therefore, the depletion rate of a polluting substance from the air can be calculated, together with the equilibrium state of this absorption. The method has been applied to nitrogen dioxide being absorbed by triple-distilled water and by sea water, at various temperatures. From the temperature variation of the reaction rate constant and of the partition coefficient, the activation energy for the reaction and the differential heat of solution were determined. (orig.)

Disturbances to metal partitioning during toxicity testing of iron(II)-rich estuarine pore waters and whole sediments.

Science.gov (United States)

Simpson, Stuart L; Batley, Graeme E

2003-02-01

Metal partitioning is altered when suboxic estuarine sediments containing Fe(II)-rich pore waters are disturbed during collection, preparation, and toxicity testing. Experiments with model Fe(II)-rich pore waters demonstrated the rates at which adsorptive losses of Cd, Cu, Ni, Mn, Pb, and Zn occur upon exposure to air. Experiments with Zn-contaminated estuarine sediments demonstrated large and often unpredictable changes to metal partitioning during sediment storage, removal of organisms, and homogenization before testing. Small modifications to conditions, such as aeration of overlying waters, caused large changes to the metal partitioning. Disturbances caused by sediment collection required many weeks for reestablishment of equilibrium. Bioturbation by benthic organisms led to oxidation of pore-water Fe(II) and lower Zn fluxes because of the formation of Fe hydroxide precipitates that adsorb pore-water Zn. For five weeks after the addition of organisms to sediments, Zn fluxes increased slowly as the organisms established themselves in the sediments, indicating that the establishment of equilibrium was not rapid. The results are discussed in terms of the dynamic nature of suboxic, Fe(II)-rich estuarine sediments, how organisms perturb their environment, and the importance of understanding chemistry in toxicity testing with whole sediments or pore water. Recommendations are provided for the handling of sediments for toxicity testing.

Multi-frequency complex network from time series for uncovering oil-water flow structure.

Science.gov (United States)

Gao, Zhong-Ke; Yang, Yu-Xuan; Fang, Peng-Cheng; Jin, Ning-De; Xia, Cheng-Yi; Hu, Li-Dan

2015-02-04

Uncovering complex oil-water flow structure represents a challenge in diverse scientific disciplines. This challenge stimulates us to develop a new distributed conductance sensor for measuring local flow signals at different positions and then propose a novel approach based on multi-frequency complex network to uncover the flow structures from experimental multivariate measurements. In particular, based on the Fast Fourier transform, we demonstrate how to derive multi-frequency complex network from multivariate time series. We construct complex networks at different frequencies and then detect community structures. Our results indicate that the community structures faithfully represent the structural features of oil-water flow patterns. Furthermore, we investigate the network statistic at different frequencies for each derived network and find that the frequency clustering coefficient enables to uncover the evolution of flow patterns and yield deep insights into the formation of flow structures. Current results present a first step towards a network visualization of complex flow patterns from a community structure perspective.

Produced water: Market and global trends - oil production - water production - choice of technology

International Nuclear Information System (INIS)

Robertson, Steve

2006-01-01

The presentation discusses various aspects of the world oil production, the energy demand, the future oil supply, the oil prices and the production growth. Some problems with produced water are also discussed as well as aspects of the market for produced water technology (tk)

Evaporative water loss, relative water economy and evaporative partitioning of a heterothermic marsupial, the monito del monte (Dromiciops gliroides).

Science.gov (United States)

Withers, Philip C; Cooper, Christine E; Nespolo, Roberto F

2012-08-15

We examine here evaporative water loss, economy and partitioning at ambient temperatures from 14 to 33°C for the monito del monte (Dromiciops gliroides), a microbiotheriid marsupial found only in temperate rainforests of Chile. The monito's standard evaporative water loss (2.58 mg g(-1) h(-1) at 30°C) was typical for a marsupial of its body mass and phylogenetic position. Evaporative water loss was independent of air temperature below thermoneutrality, but enhanced evaporative water loss and hyperthermia were the primary thermal responses above the thermoneutral zone. Non-invasive partitioning of total evaporative water loss indicated that respiratory loss accounted for 59-77% of the total, with no change in respiratory loss with ambient temperature, but a small change in cutaneous loss below thermoneutrality and an increase in cutaneous loss in and above thermoneutrality. Relative water economy (metabolic water production/evaporative water loss) increased at low ambient temperatures, with a point of relative water economy of 15.4°C. Thermolability had little effect on relative water economy, but conferred substantial energy savings at low ambient temperatures. Torpor reduced total evaporative water loss to as little as 21% of normothermic values, but relative water economy during torpor was poor even at low ambient temperatures because of the relatively greater reduction in metabolic water production than in evaporative water loss. The poor water economy of the monito during torpor suggests that negative water balance may explain why hibernators periodically arouse to normothermia, to obtain water by drinking or via an improved water economy.

Regional water coefficients for U.S. industrial sectors

OpenAIRE

Riccardo Boero; Donatella Pasqualini

2017-01-01

Designing policies for water systems management requires the capability to assess the economic impacts of water availability and to effectively couple water withdrawals by human activities with natural hydrologic dynamics. At the core of any scientific approach to these issues there is the estimation of water withdrawals by industrial sectors in the form of water coefficients, which are measurements of the quantity of water withdrawn per dollar of GDP or output. In this work we focus on the c...

δ2H isotopic flux partitioning of evapotranspiration over a grass field following a water pulse and subsequent dry down

Science.gov (United States)

Good, Stephen P.; Soderberg, Keir; Guan, Kaiyu; King, Elizabeth G.; Scanlon, Todd M.; Caylor, Kelly K.

2014-02-01

The partitioning of surface vapor flux (FET) into evaporation (FE) and transpiration (FT) is theoretically possible because of distinct differences in end-member stable isotope composition. In this study, we combine high-frequency laser spectroscopy with eddy covariance techniques to critically evaluate isotope flux partitioning of FET over a grass field during a 15 day experiment. Following the application of a 30 mm water pulse, green grass coverage at the study site increased from 0 to 10% of ground surface area after 6 days and then began to senesce. Using isotope flux partitioning, transpiration increased as a fraction of total vapor flux from 0% to 40% during the green-up phase, after which this ratio decreased while exhibiting hysteresis with respect to green grass coverage. Daily daytime leaf-level gas exchange measurements compare well with daily isotope flux partitioning averages (RMSE = 0.0018 g m-2 s-1). Overall the average ratio of FT to FET was 29%, where uncertainties in Keeling plot intercepts and transpiration composition resulted in an average of uncertainty of ˜5% in our isotopic partitioning of FET. Flux-variance similarity partitioning was partially consistent with the isotope-based approach, with divergence occurring after rainfall and when the grass was stressed. Over the average diurnal cycle, local meteorological conditions, particularly net radiation and relative humidity, are shown to control partitioning. At longer time scales, green leaf area and available soil water control FT/FET. Finally, we demonstrate the feasibility of combining isotope flux partitioning and flux-variance similarity theory to estimate water use efficiency at the landscape scale.

From oil-based mud to water-based mud

International Nuclear Information System (INIS)

Christiansen, C.

1991-01-01

Maersk Olie og Gas AS has used low toxic oil-based muds extensively since 1982 for drilling development wells and later in the development of horizontal well drilling techniques. However, in view of the strong drive towards a reduction in the amount of oil discharged to the North Sea from the oil industry, Maersk Olie og Gas AS initiated trials with new or improved types of water-based mud, first in deviated wells (1989) and then in horizontal wells (1990). The paper reviews Maersk Olie og Gas As experience with oil-based mud since the drilling of the first horizontal well in 1987, specifically with respect to cuttings washing equipment, oil retention on cuttings, and the procedure for monitoring of this parameter. It describes the circumstances leading to the decision to revert to water-based mud systems. Finally, it reviews the experience gained so far with the new improved types of water-based mud systems, mainly glycol and KCl/polymer mud systems. Comparison of operational data, such as rate of penetration, torque and drag, etc., is made between wells drilled with oil-based mud and water-based mud. The trials with the new improved types of water-based mud systems have been positive, i.e. horizontal wells can be drilled successfully with water-based mud. As a result, Maersk Olie og and Gas AS has decided to discontinue the use of low toxic oil-based muds in the Danish sector of the North Sea

Use of the Boron partition coefficient ‘K_D’ and B/Ca from planktonic foraminifera in the estimation of past seawater pCO₂

Digital Repository Service at National Institute of Oceanography (India)

Naik, S.S.; Naidu, P.D.

We assess the usefulness of the empirical boron partition coefficient, K_D and B/Ca measured from planktonic foraminifera in estimation of pCO₂ using three different relationships between K_D and temperature derived...

Partitioning in P-T concept

International Nuclear Information System (INIS)

Zhang Peilu; Qi Zhanshun; Zhu Zhixuan

2000-01-01

Comparison of dry- and water-method for partitioning fission products and minor actinides from the spent fuels, and description of advance of dry-method were done. Partitioning process, some typical concept and some results of dry-method were described. The problems fond in dry-method up to now were pointed out. The partitioning study program was suggested

Partitioning of the pesticide trifluralin between dissolved organic matter and water using automated SPME-GC/MS

KAUST Repository

Caupos, Emilie

2014-10-04

Solid-phase microextraction (SPME) was used to determine the equilibrium association constant for a pesticide, trifluralin (TFR), with dissolved organic matter (DOM). After optimization of the SPME method for the analysis of TFR, partition coefficients (K DOM) with three different sources of DOM were determined in buffered solutions at pH 7. Commercial humic acids and DOM fractions isolated from two surface waters were used. The values of log K DOMvaried from 4.3 to 5.8, depending on the nature of the organic material. A good correlation was established between log K DOMand DOM properties (as measured with the H/O atomic ratio and UV absorbance), in agreement with literature data. This is consistent with the effect of polarity and aromaticity for governing DOM-pollutant associations, regardless of the origin of DOM. This association phenomenon is relevant to better understand the behavior of pesticides in the environment since it controls part of pesticide leaching and fate in aquatic systems.

Determination of uranium partition coefficients of a semi-arid soil in Bahia

Energy Technology Data Exchange (ETDEWEB)

Fernandes, Heloisa H.F.; Pontedeiro, Elizabeth M.; Su, Jian, E-mail: heloisa@lasme.coppe.ufrj.br, E-mail: bettinadulley@hotmail.com, E-mail: sujian@lasme.coppe.ufrj.br [Coordenacao dos Cursos de Pos-Graduacao em Engenharia (COPPE/UFRJ), Rio de Janeiro, RJ (Brazil). Lab. de Simulacao e Metodos de Engenharia; Dourado, Eneida R.G., E-mail: eneida@inb.gov.br [Industrias Nucleares do Brasil (INB), Rio de Janeiro, RJ (Brazil)

2013-07-01

In mining and processing industries, the subsurface is one of the most vulnerable compartments to environmental contamination. Understanding the interactions between soil and contaminants is critical for predicting the possible environmental impacts caused by mining and milling operations. One of the main parameters used for this purpose is the partition (or distribution) coefficient, K{sub d}, which allows a relatively simple modeling approach by grouping various sorption phenomena into a single value. However, this parameter is strongly influenced by the physical and chemical characteristics of the medium, such as soil type, pH and solution composition. Thus, this study aims to assess the values of K{sub d} for uranium of typical soils from Bahia's semi-arid region using two different types of solute, one being a standard solution of uranyl acetate and one the liquor of uranium generated during processing. To calculate this parameter, batch adsorption experiments were carried out and adsorption isotherms (linear, Langmuir and Freundlich) were constructed using the Mathematica software. Results obtained for a single type of soil showed reduced values of K{sub d} for a liquor containing uranium when compared to values obtained with the uranyl acetate solution. This indicates that uranium from liquor is less adsorbed onto soil particles, and hence may move more quickly into the subsurface. (author)

The filtering of raw water with partition system in pool row water for the process

International Nuclear Information System (INIS)

Harahap, Sentot Alibasya; Djunaidi

2003-01-01

The purpose of filtering raw water in the pool is decreasing soluble dirty in the water from Puspiptek PAM also the dirty from the environments. The monitoring of raw water since 1998 that the raw water is not so good in the quality. This partition system use tree type of screen a.i. the opened 10 mm, Mesh 60 and Mesh 100. The down position use a plat with 400 mm higher from the floor of the pool that given support frame from the L profile and strip plate by stainless steel (SS-304), use for deposited the impurities. The filter capability from the monitoring that the filtering result is a good quality, the TDS drop (Total Dissolved Solvent) is 2,5 gram/liter and the water filtering static type is (4 - 8,5) gram/liter

A new generation of models for water-in-oil emulsion formation

International Nuclear Information System (INIS)

Fingas, M.

2009-01-01

Water-in-oil emulsions form after oil or petroleum products are spilled, and can make the cleanup of oil spills difficult. This paper discussed new modelling schemes designed for the formation of water-in-oil emulsions. Density, viscosity, asphaltene and resin contents were used to compute a class index for unstable, entrained water-in-oil states, meso-stable, or stable emulsions. Prediction schemes were used to estimate the water content and viscosity of the water-in-oil states and the time to formation with wave height inputs. A numerical values was used for each type of water-in-oil type. The properties of the starting oil were correlated with the numerical scheme. New regressions were then performed using a Gaussian-style regression expansion technique. Data obtained from the models suggested that water-in-oil types are stabilized by both asphaltenes and resins. The optimized model was then compared with earlier models. The study showed that the new model has the capacity to accurately predict oil-in-water types approximately 90 per cent of the time using only resin, saturate, asphaltene, viscosity, and density data. 17 refs., 8 tabs., 8 figs

Preconditioning methods to improve SAGD performance in heavy oil and bitumen reservoirs with variable oil phase viscosity

Energy Technology Data Exchange (ETDEWEB)

Gates, I.D. [Gushor Inc., Calgary, AB (Canada)]|[Calgary Univ., AB (Canada). Dept. of Chemical and Petroleum Engineering; Larter, S.R.; Adams, J.J.; Snowdon, L.; Jiang, C. [Gushor Inc., Calgary, AB (Canada)]|[Calgary Univ., Calgary, AB (Canada). Dept. of Geoscience

2008-10-15

This study investigated preconditioning techniques for altering reservoir fluid properties prior to steam assisted gravity drainage (SAGD) recovery processes. Viscosity-reducing agents were distributed in mobile reservoir water. Simulations were conducted to demonstrate the method's ability to modify oil viscosity prior to steam injection. The study simulated the action of water soluble organic solvents that preferentially partitioned in the oil phase. The solvent was injected with water into the reservoir in a slow waterflood that did not displace oil from the near wellbore region. A reservoir simulation model was used to investigate the technique. Shu's correlation was used to establish a viscosity correlation for the bitumen and solvent mixtures. Solvent injection was modelled by converting the oil phase viscosity through time. Over the first 2 years, oil rates of the preconditioned case were double that of the non-preconditioned case study. However, after 11 years, the preconditioned case's rates declined below rates observed in the non-preconditioned case. The model demonstrated that oil viscosity distributions were significantly altered using the preconditioners. The majority of the most viscous oil surrounding the production well was significantly reduced. It was concluded that accelerated steam chamber growth provided faster access to lower viscosity materials at the top of the reservoir. 12 refs., 9 figs.

Use of an oiled gravel column dosing system to characterize exposure and toxicity of fish to sunken heavy oil on spawning substrates

International Nuclear Information System (INIS)

Martin, J.; Hodson, P.

2010-01-01

In August 2005, a freight train derailment near the shore of Lake Wabamun near Edmonton, Alberta resulted in the release of nearly 150,000 litres of Bunker C oil on the lakeshore. The purpose of this study was to define the toxic load of oil in sediments to better describe the exposure and toxicity of fish to sunken heavy oil on spawning substrates. Heavy Bunker C fuel contains a complex mixture of polycyclic aromatic hydrocarbons (PAH), particularly the 3-4 ringed alkylated forms that cause sublethal toxic responses in early life stages of rainbow trout (Oncorhynchus mykiss). Oil patches still persist in near-shore sediments where fish spawn. This study evaluated how the behaviour of heavy oil in water interacts with exposure and toxicity to trout embryo. Flow-through oiled gravel columns were used to determine whether the toxic constituents of heavy oil are transferred to water quickly enough to cause toxicity. Embryonic trout exposed to the outflow of these columns showed signs of sublethal toxicity and dose-dependent mortality. In addition, column output of hydrocarbons and CYP1A induction in fish were flow-dependent. The desorption kinetics of the gravel column dosing was characterized in order to evaluate the toxicity of oil on these substrates and relate it back to toxicity of oil in sediments. The time to steady-state desorption of oil constituents in water was first determined, and then the rate at which different classes of oil constituents partition into water were identified.

Separation kinetics of an oil-in-water emulsion under enhanced gravity

NARCIS (Netherlands)

Krebs, T.; Schroën, C.G.P.H.; Boom, R.M.

2012-01-01

The breakup of crude oil emulsions to produce clean oil and water phases is an important task in crude oil processing. We have investigated the demulsification kinetics of a model oil-in-water emulsion in a centrifugal field to mimic the forces acting on emulsion droplets in oil/water separators

The use of QSAR methods for determination of n-octanol/water partition coefficient using the example of hydroxyester HE-1

Science.gov (United States)

Guziałowska-Tic, Joanna

2017-10-01

According to the Directive of the European Parliament and of the Council concerning the protection of animals used for scientific purposes, the number of experiments involving the use of animals needs to be reduced. The methods which can replace animal testing include computational prediction methods, for instance, the quantitative structure-activity relationships (QSAR). These methods are designed to find a cohesive relationship between differences in the values of the properties of molecules and the biological activity of a series of test compounds. This paper compares the results of the author's own results of examination on the n-octanol/water coefficient for the hydroxyester HE-1 with those generated by means of three models: Kowwin, MlogP, AlogP. The test results indicate that, in the case of molecular similarity, the highest determination coefficient was obtained for the model MlogP and the lowest root-mean square error was obtained for the Kowwin method. When comparing the mean logP value obtained using the QSAR models with the value resulting from the author's own experiments, it was observed that the best conformity was that recorded for the model AlogP, where relative error was 15.2%.

The use of QSAR methods for determination of n-octanol/water partition coefficient using the example of hydroxyester HE-1

Directory of Open Access Journals (Sweden)

Guziałowska-Tic Joanna

2017-01-01

Full Text Available According to the Directive of the European Parliament and of the Council concerning the protection of animals used for scientific purposes, the number of experiments involving the use of animals needs to be reduced. The methods which can replace animal testing include computational prediction methods, for instance, the quantitative structure-activity relationships (QSAR. These methods are designed to find a cohesive relationship between differences in the values of the properties of molecules and the biological activity of a series of test compounds. This paper compares the results of the author's own results of examination on the n-octanol/water coefficient for the hydroxyester HE-1 with those generated by means of three models: Kowwin, MlogP, AlogP. The test results indicate that, in the case of molecular similarity, the highest determination coefficient was obtained for the model MlogP and the lowest root-mean square error was obtained for the Kowwin method. When comparing the mean logP value obtained using the QSAR models with the value resulting from the author's own experiments, it was observed that the best conformity was that recorded for the model AlogP, where relative error was 15.2%.

Spatially Partitioned Embedded Runge--Kutta Methods

KAUST Repository

Ketcheson, David I.

2013-10-30

We study spatially partitioned embedded Runge--Kutta (SPERK) schemes for partial differential equations (PDEs), in which each of the component schemes is applied over a different part of the spatial domain. Such methods may be convenient for problems in which the smoothness of the solution or the magnitudes of the PDE coefficients vary strongly in space. We focus on embedded partitioned methods as they offer greater efficiency and avoid the order reduction that may occur in nonembedded schemes. We demonstrate that the lack of conservation in partitioned schemes can lead to nonphysical effects and propose conservative additive schemes based on partitioning the fluxes rather than the ordinary differential equations. A variety of SPERK schemes are presented, including an embedded pair suitable for the time evolution of fifth-order weighted nonoscillatory spatial discretizations. Numerical experiments are provided to support the theory.

Spatially Partitioned Embedded Runge--Kutta Methods

KAUST Repository

Ketcheson, David I.; MacDonald, Colin B.; Ruuth, Steven J.

2013-01-01

We study spatially partitioned embedded Runge--Kutta (SPERK) schemes for partial differential equations (PDEs), in which each of the component schemes is applied over a different part of the spatial domain. Such methods may be convenient for problems in which the smoothness of the solution or the magnitudes of the PDE coefficients vary strongly in space. We focus on embedded partitioned methods as they offer greater efficiency and avoid the order reduction that may occur in nonembedded schemes. We demonstrate that the lack of conservation in partitioned schemes can lead to nonphysical effects and propose conservative additive schemes based on partitioning the fluxes rather than the ordinary differential equations. A variety of SPERK schemes are presented, including an embedded pair suitable for the time evolution of fifth-order weighted nonoscillatory spatial discretizations. Numerical experiments are provided to support the theory.

Active oil-water interfaces: buckling and deformation of oil drops by bacteria

Science.gov (United States)

Juarez, Gabriel; Stocker, Roman

2014-11-01

Bacteria are unicellular organisms that seek nutrients and energy for growth, division, and self-propulsion. Bacteria are also natural colloidal particles that attach and self-assemble at liquid-liquid interfaces. Here, we present experimental results on active oil-water interfaces that spontaneously form when bacteria accumulate or grow on the interface. Using phase-contrast and fluorescence microscopy, we simultaneously observed the dynamics of adsorbed Alcanivorax bacteria and the oil-water interface within microfluidic devices. We find that, by growing and dividing, adsorbed bacteria form a jammed monolayer of cells that encapsulates the entire oil drop. As bacteria continue to grow at the interface, the drop buckles and the interface undergoes strong deformations. The bacteria act to stabilize non-equilibrium shapes of the oil-phase such wrinkling and tubulation. In addition to presenting a natural example of a living interface, these findings shape our understanding of microbial degradation of oil and may have important repercussions on engineering interventions for oil bioremediation.

Determination of partition behavior of organic surrogates between paperboard packaging materials and air.

Science.gov (United States)

Triantafyllou, V I; Akrida-Demertzi, K; Demertzis, P G

2005-06-03

The suitability of recycled paperboard packaging materials for direct food contact applications is a major area of investigation. Chemical contaminants (surrogates) partitioning between recycled paper packaging and foods may affect the safety and health of the consumer. The partition behavior of all possible organic compounds between cardboards and individual foodstuffs is difficult and too time consuming for being fully investigated. Therefore it may be more efficient to determine these partition coefficients indirectly through experimental determination of the partitioning behavior between cardboard samples and air. In this work, the behavior of organic pollutants present in a set of two paper and board samples intended to be in contact with foods was studied. Adsorption isotherms have been plotted and partition coefficients between paper and air have been calculated as a basis for the estimation of their migration potential into food. Values of partition coefficients (Kpaper/air) from 47 to 1207 were obtained at different temperatures. For the less volatile surrogates such as dibutyl phthalate and methyl stearate higher Kpaper/air values were obtained. The adsorption curves showed that the more volatile substances are partitioning mainly in air phase and increasing the temperature from 70 to 100 degrees C their concentrations in air (Cair) have almost doubled. The analysis of surrogates was performed with a method based on solvent extraction and gas chromatographic-flame ionization detection (GC-FID) quantification.

Selective separation of oil and water with mesh membranes by capillarity

KAUST Repository

Yu, Yuanlie; Chen, Hua; Liu, Yun; Craig, Vincent S.J.; Lai, Zhiping

2016-01-01

The separation of oil and water from wastewater generated in the oil-production industries, as well as in frequent oil spillage events, is important in mitigating severe environmental and ecological damage. Additionally, a wide arrange of industrial processes require oils or fats to be removed from aqueous systems. The immiscibility of oil and water allows for the wettability of solid surfaces to be engineered to achieve the separation of oil and water through capillarity. Mesh membranes with extreme, selective wettability can efficiently remove oil or water from oil/water mixtures through a simple filtration process using gravity. A wide range of different types of mesh membranes have been successfully rendered with extreme wettability and applied to oil/water separation in the laboratory. These mesh materials have typically shown good durability, stability as well as reusability, which makes them promising candidates for an ever widening range of practical applications. © 2016 Elsevier B.V.

Selective separation of oil and water with mesh membranes by capillarity

KAUST Repository

Yu, Yuanlie

2016-05-29

The separation of oil and water from wastewater generated in the oil-production industries, as well as in frequent oil spillage events, is important in mitigating severe environmental and ecological damage. Additionally, a wide arrange of industrial processes require oils or fats to be removed from aqueous systems. The immiscibility of oil and water allows for the wettability of solid surfaces to be engineered to achieve the separation of oil and water through capillarity. Mesh membranes with extreme, selective wettability can efficiently remove oil or water from oil/water mixtures through a simple filtration process using gravity. A wide range of different types of mesh membranes have been successfully rendered with extreme wettability and applied to oil/water separation in the laboratory. These mesh materials have typically shown good durability, stability as well as reusability, which makes them promising candidates for an ever widening range of practical applications. © 2016 Elsevier B.V.

Produced water management - clean and safe oil and gas production

International Nuclear Information System (INIS)

2006-01-01

The conference contains 22 presentations on topics within pollution sources and abatement, discharge reductions, water analysis and monitoring, water production, treatment and injection, enhanced recovery, condensate water, produced water markets, separation technologies for oil/gas/condensate and water, oil removal from solids, environmental risks of oil and gas production and environmental impacts on ecosystems and fisheries. Some oil field case histories are presented. The main focus is on the northern areas such as the North Sea, the north Atlantic Ocean and the Barents Sea, and technological aspects (tk)

Produced water management - clean and safe oil and gas production

Energy Technology Data Exchange (ETDEWEB)

NONE

2006-07-01

The conference contains 22 presentations on topics within pollution sources and abatement, discharge reductions, water analysis and monitoring, water production, treatment and injection, enhanced recovery, condensate water, produced water markets, separation technologies for oil/gas/condensate and water, oil removal from solids, environmental risks of oil and gas production and environmental impacts on ecosystems and fisheries. Some oil field case histories are presented. The main focus is on the northern areas such as the North Sea, the north Atlantic Ocean and the Barents Sea, and technological aspects (tk)