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PubMed2004

Measurement and numerical analysis of flammability limits of halogenated hydrocarbons.

Flammability limits measurement was made for a number of halogenated compounds by the ASHRAE method. Most of compounds measured are the ones for which discrepancy was noted between the literature values and predicted values of flammability limits. As a result, it has been found that most of the newly obtained values of flammability limits are not in accordance with the literature values. Numerical analysis was carried out for a set of flammability limits data including the newly obtained ones using a modified analytical method based on F-number scheme. In this method, fitting procedure was done directly to flammability limits themselves instead of fitting to F-number. After the fitting process, the average relative deviation between the observed and calculated values is 9.3% for the lower limits and 14.6% for the upper limits.

Fires↗
PubMed2003

Structure and mechanism of bacterial dehalogenases: different ways to cleave a carbon-halogen bond.

The dehalogenases make use of fundamentally different strategies to cleave carbon-halogen bonds. The structurally characterized haloalkane dehalogenases, haloacid dehalogenases and 4-chlorobenzoate-coenzyme A dehalogenases use substitution mechanisms that proceed via a covalent aspartyl intermediate. Recent X-ray crystallographic analysis of a haloalcohol dehalogenase and a trans-3-chloroacrylic acid dehalogenase has provided detailed insight into a different intramolecular substitution mechanism and a hydratase-like mechanism, respectively. The available information on the various dehalogenases supports different views on the possible evolutionary origins of their activities.

Bacterial Proteins↗
PubMed2004

Historical trends in occurrence and atmospheric inputs of halogenated volatile organic compounds in untreated ground water used as a source of drinking water.

Analyses of samples of untreated ground water from 413 community-, non-community- (such as restaurants), and domestic-supply wells throughout the US were used to determine the frequency of detection of halogenated volatile organic compounds (VOCs) in drinking-water sources. The VOC data were compiled from archived chromatograms of samples analyzed originally for chlorofluorocarbons (CFCs) by purge-and-trap gas chromatography with an electron-capture detector (GC-ECD). Concentrations of the VOCs could not be ascertained because standards were not routinely analyzed for VOCs other than trichloromonofluoromethane (CFC-11), dichlorodifluoromethane (CFC-12) and 1,1,2-trichloro-1,2,2-trifluoroethane (CFC-113). Nevertheless, the peak areas associated with the elution times of other VOCs on the chromatograms can be classified qualitatively to assess concentrations at a detection limit on the order of parts per quadrillion. Three or more VOCs were detected in 100% (percent) of the chromatograms, and 77.2% of the samples contained 10 or more VOCs. The maximum number of VOCs detected in any sample was 24. Modeled ground-water residence times, determined from concentrations of CFC-12, were used to assess historical trends in the cumulative occurrence of all VOCs detected in this analysis, as well as the occurrence of individual VOCs, such as CFC-11, carbon tetrachloride (CCl(4)), chloroform and tetrachloroethene (PCE). The detection frequency for all of the VOCs detected has remained relatively constant from approximately 1940 to 2000; however, the magnitude of the peak areas on the chromatograms for the VOCs in the water samples has increased from 1940 to 2000. For CFC-11, CCl(4), chloroform and PCE, small peaks decrease from 1940 to 2000, and large peaks increase from 1940 to 2000. The increase in peak areas on the chromatograms from analyses of more recently recharged water is consistent with reported increases in atmospheric concentrations of the VOCs. Approximately 44% and 6.7% of the CCl(4) and PCE detections, respectively, in pre-1940 water, and 68% and 62% of the CCl(4) and PCE detections, respectively, in water recharged in 2000 exceed solubility equilibrium with average atmospheric concentrations. These exceedences can be attributed to local atmospheric enrichment or direct contaminant input to ground-water flow systems. The detection of VOCs at concentrations indicative of atmospheric sources in 100% of the samples indicates that untreated drinking water from ground-water sources in the US recharged within the past 60 years has been affected by anthropogenic activity. Additional inputs from a variety of sources such as spills, underground injections and leaking landfills or storage tanks increasingly are providing additional sources of contamination to ground water used as drinking-water sources.

Atmosphere↗
PubMed2005

Modern and historical fluxes of halogenated organic contaminants to a lake in the Canadian arctic, as determined from annually laminated sediment cores.

Two annually laminated cores collected from Lake DV09 on Devon Island in May 1999 were dated using 210Pb and 137Cs, and analyzed for a variety of halogenated organic contaminants (HOCs), including polychlorinated biphenyls (PCBs), organochlorine pesticides, short-chain polychlorinated n-alkanes (sPCAs), polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), and polybrominated diphenyl ethers (PBDEs). Dry weight HOC concentrations in Lake DV09 sediments were generally similar to other remote Arctic lakes. Maximum HOC fluxes often agreed well with production maxima, although many compound groups exhibited maxima at or near the sediment surface, much later than peak production. The lower than expected HOC concentrations in older sediment slices may be due to anaerobic degradation and possibly to dilution resulting from a temporary increase in sedimentation rate observed between the mid-1960s and 1970s. Indeed, temporal trends were more readily apparent for those compound classes when anaerobic metabolites were also analyzed, such as for DDT and toxaphene. However, it is postulated here for the first time that the maximum or increasing HOC surface fluxes observed for many of the major compound classes in DV09 sediments may be influenced by climate variation and the resulting increase in algal primary productivity which could drive an increasing rate of HOC scavenging from the water column. Both the fraction (F(TC)) and enantiomer fraction (EF) of trans-chlordane (TC) decreased significantly between 1957 and 1997, suggesting that recent inputs to the lake are from weathered chlordane sources. PCDD/Fs showed a change in sources from pentachlorophenol (PeCP) in the 1950s and 1960s to combustion sources into the 1990s. Improvements in combustion technology may be responsible for the reducing the proportion of TCDF relative to OCDD in the most recent slice.

Arctic Regions↗
PubMed2006

Sonolytic degradation of halogenated organic compounds in groundwater: mass transfer effects.

Organic pollutants in liquid exposed to acoustic waves behave differently according to their physical and chemical properties. Laboratory batch experiments of sonication for the degradation of trichloroethylene (TCE) and ethylene dibromide (EDB) were carried out in groundwater at 20 kHz, and 12.5 and 35 W/cm(2). A theoretical model for the batch sonication system was derived to examine the mass transfer dependency of the ultrasonic degradation. Experimental results were supported with model predictions suggesting that both liquid phase diffusion coefficient and Henry's law constant are important parameters for the sonolytic degradation of the halogenated organic compounds in groundwater. When compared with the effect of the diffusion coefficient, Henry's constant exerts a greater influence on sonolytic degradation. When Henry's constant exceeds a value of 1 (volume/volume ratio), however, it no longer has much influence on the degradation process. The results also suggest that degradation is enhanced with an increase in ultrasonic power probably due to a greater bubble residence time and the formation of larger bubble at high-energy intensities.

Computer Simulation↗
PubMed2005

Evaluation of some halogen biocides using a microbial biofilm system.

A simple method for the formation of microbial biofilms of three species, Pseudomonas fluorescens, Pseudomonas aeruginosa, and Klebsiella pneumoniae, on a small glass slide was established, and its suitability for evaluation of disinfectant efficacy was examined. The biofilms formed were observed in situ by confocal laser scanning microscopy (CLSM). Using the biofilms established, biocidal efficacy of several halogen biocides, such as hypochlorite (HOCl), bromochlorodimethylhydantoin (Br, Cl-DMH), ammonia monochloramine (NH2Cl), a stabilized hypobromite biocide named STABREX, and a mixed solution of NH4Br and HOCl, was evaluated. The formation of NHBrCl in the mixed solution was indicated by UV spectra analysis. Biofilm cells were more resistant to these biocides than planktonic cells and the extent of resistance varied with the biocide tested. Among the biocides tested, the biocidal potency of HOCl was the most susceptible to the change brought about by biofilm formation. By CLSM observation, differences in biofilm conformation were revealed between the microbial species. The efficacy of the biocide tested varied with the structure of biofilms formed. The assay method developed in the present study would be useful for further investigation on biofilm disinfection.

Anti-Bacterial Agents↗
PubMed2002

Analysis of a stable halogenated derivative of muramic acid by gas chromatography-negative ion chemical ionization tandem mass spectrometry.

Muramic acid (Mur) is present in the cell wall of Eubacteria and serves as a chemical marker for the trace detection of bacteria and bacterial cell wall debris in complex matrices. There have been numerous studies using a variety of derivatives of Mur, particularly in combination with gas chromatography-tandem mass spectrometry (GC-MS-MS) where the detection limit has been steadily lowered. A stable, halogenated derivative, the pentafluorobenzyl oxime (PFBO) acetate of Mur, has been developed by others and successfully used for GC with electron-capture detection. The current report is the first use of this derivative for GC-MS-MS analysis of Mur, or indeed any other carbohydrate, using negative ion chemical ionization (NICI) with GC-MS-MS. Mur was readily detected in settled surface dust (166 ng/mg), as well as dust collected from indoor air (1.4-5.9 ng/mg). Analyses of Mur as a PFBO acetate by GC-NICI-MS-MS or as alditol acetates by electron impact GC-electron impact ionization MS-MS serve as complementary approaches for trace detection in complex matrices.

Gas Chromatography-Mass Spectrometry↗
PubMed1999

Simultaneous determination of halogenated neutral and acidic disinfection by-products in drinking water by closed-loop stripping extraction and capillary gas chromatography.

The analytical capabilities of Grob closed-loop stripping analysis technique were evaluated for the determination, in drinking water, of trihalomethanes, haloacetonitriles, haloacetic acids, chloropicrin, halogenated ketones and chloral hydrate, reported as chlorination disinfection by-products. Thus by one-step enrichment and isolation procedure and subsequent analysis by capillary gas chromatography with electron-capture detection, organic polar and non-polar disinfection by-products could be analyzed at levels as low as 0.5 ng/l for trihalomethanes, 1 ng/l for haloacetonitriles and 45-72 ng/l for haloacetic acids.

Chromatography, Gas↗
PubMed1999

Convenient synthesis of pi-acceptor chiral stationary phases for high-performance liquid chromatography from halogen-substituted 3,5-dinitrobenzoylamides.

A convenient method for the "in column" synthesis of chiral stationary phases for high-performance liquid chromatography was elaborated. It involves preparation of chiral amides of 2-bromo- or 4-chloro-substituted 3,5-dinitrobenzoic acids followed by nucleophilic substitution of the halogen in the aromatic moiety with 3-aminopropyl groups of silanized silica gel at ambient temperature. A series of pi-donor compounds, such as amides and alkyl aryl carbinols, were chromatographed on the prepared chiral stationary phases. The results were compared with data reported for chiral separations of the same substrates on similar (R)-N-(3,5-dinitrobenzoyl)-alpha-phenylglycine-derived CSP. An example of indirect enantioseparation of racemic alpha-phenylethylamine was also described using (R)-2-(2-bromo-3,5-dinitrobenzoylamino)-2-phenylethanol as a chiral derivatizing reagent.

Chromatography, High Pressure Liquid↗
PubMed2000

Determination of halogenated mono-alcohols and diols in water by gas chromatography with electron-capture detection.

We have developed an analytical method for the detection of halogenated alcohols in water with particular focus on 3-chloro-1,2-propanediol and 3-bromo-1,2-propanediol. In this method the target analytes are extracted from water, derivatized with heptafluorobutyric anhydride, and then analyzed with gas chromatography with electron-capture detection. The effects of water, pH and seawater constituents on the method were investigated. Method detection limits for a 5 ml aqueous sample ranged from 0.14 microg l(-1) for 2-bromo-1,3-propanediol to 1.7 microg l(-1) for 1,3-dichloro-2-propanol (1,3DCP).

Alcohols↗
PubMed2001

Effects of thermal treatment on halogenated disinfection by-products in drinking water.

The influence of heating or boiling on the formation and behavior of disinfection by-products (DBPs) was investigated in DBP-spiked reagent water, municipal tap water, and synthetic water containing chlorinated aquatic humic substances. Thermal cleavage of larger halogenated species leads to both formation of smaller chlorinated molecules (including THMs and HAAs) and dechlorination of organics. In parallel with their formation from larger molecules, THMs can be volatilized, and this latter process dominates the change in their concentration when water is boiled. HAAs are not volatile, but they can be destroyed by chemical reactions at elevated temperatures, with the net effect being loss of trihalogenated HAAs and either formation or loss of less chlorinated HAAs. Although other identifiable DBPs can be generated at slightly elevated temperatures, in most cases their concentrations decline dramatically when the solution is heated.

Chlorine Compounds↗
PubMed2003

HQSAR and CoMFA approaches in predicting reactivity of halogenated compounds with hydroxyl radicals.

Two quantitative structure-activity relationship (QSAR) methods: hologram QSAR (HQSAR) and comparative molecular field analysis (CoMFa) were evaluated for predicting half-lives of the hydroxyl radicals reaction with substituted aromatic compounds. The HQSAR approach, which is topological in nature, results in a mathematical model which was more stable and has a greater predictive ability than the model derived on the 3-D CoMFA approach. Interpretations of the colour coded results of both methods are in good agreement with the proposed mechanism of the hydroxyl radical oxidation of halogenated aromatic compounds in the atmosphere.

2,4-Dichlorophenoxyacetic Acid↗
PubMedDate not supplied

Validation and application of a rapid in vitro assay for assessing the estrogenic potency of halogenated phenolic chemicals.

The E-Screen assay serves as an in vitro tool for the detection of estrogenic activity of chemicals and extracts of environmental samples. Based on the induction of proliferation in human estrogen receptor-positive MCF-7 breast cancer cells we could substantially simplify the assay. As one important step of validation we applied the modified assay for testing nine known xenoestrogens. We could confirm the results of other groups assuring the reproducibility of the E-Screen assay. The results provide evidence that the E-Screen assay is suitable for determination of estradiol equivalency factors (EEFs) for environmental estrogens to rank their estrogenic potency relative to the natural estrogen 17 beta-estradiol. Further, we used the optimized proliferation test to screen nine halogenated phenolic compounds for their possible estrogenic potency. Three widely applied chemicals expressed a weak receptor-mediated estrogenic activity: the flame retardant Tetrabromo-Bisphenol-A, the disinfectant 4-chloro-3-methylphenol, and the herbicide educt 4-chloro-2-methylphenol. Their estrogenic potencies were five to six orders of magnitude lower than that of 17 beta-estradiol.

Biological Assay↗
PubMed2000

Improved QSARs for predictive toxicology of halogenated hydrocarbons.

In our continuing efforts to provide a predictive toxicology capability, we seek to improve QSARs (quantitative structure-activity relationships) for chemicals of interest. Currently, although semi-empirical molecular orbital methods are hardly the state of the art for studying small molecules, AM1 calculations appear to be the method of choice when calculating quantum-chemical descriptors. However, with the advent of modern computational capabilities and the development of fast algorithms, ab initio molecular orbital and first principles density functional methods can be expeditiously applied in current QSAR studies. We present a study on halogenated alkanes to assess whether more accurate quantum methods result in QSARs that correlate better with experimental data. Furthermore, improved QSARs can also be obtained through development of new descriptors with explicit physical interpretations that should lead to better understanding of the mechanisms involved in the toxic response. We show that descriptors calculated from chemical intermediates may be useful in future QSARs.

Computer Simulation↗
PubMed2002

Examination of the bioaccumulation of halogenated dimethyl bipyrroles in an Arctic marine food web using stable nitrogen isotope analysis.

Concentrations of four possibly naturally produced organohalogens--1,1'-dimethyl-3,3',4-tribromo-4,5,5'-trichloro-2,2'-bipyrrole (DBP-Br3Cl3), 1,1'-dimethyl-3,3',4,4'-tetrabromo-5,5'-dichloro-2,2'-bipyrrole (DBP-Br4Cl2), 1,1'-dimethyl-3,3',4,4',5-pentabromo-5'-chloro-2,2'-bipyrrole (DBP-Br5Cl) and 1,1'-dimethyl-3,3',4,4',5,5'-hexabromo-2,2'-bipyrrole (DBP-Br6)--were quantitated and the extent of their magnification through an entire Arctic marine food web [measured as integrated trophic magnification factors (TMFs)] were calculated. The food web consisted of three zooplankton species (Calanus hyperboreus, Mysis oculata, and Sagitta sp.), one fish species [Arctic cod (Boreogadus saida)], four seabird species [dovekie (Alle alle), black guillemot (Cepphus grylle), black-legged kittiwake (Rissa tridactyla), and glaucous gull (Larus hyperboreus)], and one marine mammal species [ringed seal (Phoca hispida)]. Trophic levels in the food web were calculated from ratios of stable isotopes of nitrogen (15N/14N). All halogenated dimethyl bipyrrole (HDBP) congeners were found to significantly (P<0.02) biomagnify, or increase in concentration with trophic level in the invertebrate--fish--seabird food web. DBP-Br4Cl2 (TMF= 14.6) was found to biomagnify to a greater extent than DBP-Br3Cl3 (TMF = 5.2), DBP-Br5Cl (TMF = 6.9), or DBP-Br6 (TMF = 7.0), even though the Kow of DBP-Br4CI2 was predicted to be lower than those of DBP-Br5Cl and DBP-Br6. None of the four HDBP congeners in ringed seals followed the general trend of increasing concentration with trophic level, which was possibly due to an ability of the seals to metabolize HDBPs.

Animals↗
PubMed2002

LC of pharmaceutically important halogenated 8-hydroxyquinolines after precolumn derivatization with Pd (II).

An accurate, sensitive, and selective reversed phase high performance liquid chromatographic (HPLC) method was developed for the analysis of two halogenated 8-hydroxyquinoline derivatives; clioquinol (CQN) and iodoquinol (IQN). The proposed method depends on the complexation ability of the studied compounds with Pd(II) ions. Reversed phase chromatography was conducted using a 300 x 3.9 mm i.d. stainless steel column packed with 10 microm Bondclone phenyl at ambient temperature. A solution containing 0.005% w/v of Pd(II)-chloride in a mixture of acetonitrile-methanol-water (3:3:4 v/v/v) of pH 3.7 as a mobile phase pumped at a flow rate of 0.75 ml min(-1). UV-detection was performed at 282 and 285 nm for CQN and IQN, respectively. The method showed excellent linearity in the range 0.05-1.8 and 0.1-3.0 microg ml(-1) with limit of detection (S/N=2) 4.8 ng ml(-1) (1.57 x 10(-8) M) and 6.4 ng ml(-1) (1.61 x 10(-8) M) for CQN and IQN, respectively. The suggested method was successfully applied for the analysis of the studied drugs in bulk with average% recoveries of 99.68+/-0.44 for CQN and 99.65+/-0.53 for IQN. The proposed method was successfully applied for the analysis of the studied drugs in single or combined dosage forms with average% recoveries of 99.41+/-0.51-100.02+/-0.63. The proposed method could be used successfully for the determination of the studied compounds in the presence of their degradation product as they could be eluted with different retention times. The presence of metronidazole (MNZ) or tolnaftate (TFT) with the studied drugs does not affect their accurate determination. The results obtained were favorably compared with those obtained by the reference method. The results were satisfactorily, accurate, and precise.

Anti-Infective Agents, Local↗
PubMed1984

[Influence of low concentrations of halogenated anesthetics on the electroretinogram and visual evoked potentials in children].

During anaesthesia for neurophysiological investigations, halogen anaesthetics delivered at high concentrations altered visually evoked potentials. Low concentrations of volatile anaesthetics were proposed to avoid these alterations. Thirty young children, with visual or neurological abnormalities, were divided in two groups: the first group (n = 16), mean age of 20 months, was anaesthetized with halothane 0.5%, and the second (n = 14), mean age of 14 months, with enflurane 1.5%. Retinal action potentials (RAP) and visually evoked potentials (VEP) were obtained by computerized methods. The morphology of graphs before anaesthesia and after increasing concentrations of anaesthetics were compared. Height and latencies of the principal waves were measured. Low concentrations of halothane as well as enflurane avoided RAP and VEP disturbances. Nevertheless, no statistically significant data was obtained because of individual variations due to age, pathology and technical conditions.

Anesthetics↗
PubMed1987

Halogenated compounds as inducers of lipid peroxidation in tissue slices.

Twenty-seven halogenated compounds were screened as potential inducers of lipid peroxidation in rat liver, kidney, spleen, and testes slices. In addition to the known lipid peroxidation inducers--carbon tetrachloride and bromotrichloromethane--the novel compounds carbon tetrabromide, p-bromobenzyl bromide, and benzyl bromide increased lipid peroxidation in each of the tissues studied. Lipid peroxidation was measured by release of thiobarbituric acid-reactive substances (TBARS) from the tissue slices. The amount of TBARS released from liver slices incubated with bromotrichloromethane, carbon tetrabromide, dichloromethane, bromobenzene, chloroform, bromoform, benzyl chloride, bromochloromethane, and carbon tetrabromide correlated with the lethality of these compounds as evaluated by their oral LD50 in rats. The lethality of a number of the compounds tested did not correlate with their capacity to induce lipid peroxidation.

Animals↗