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Selected AbstractsField testing of equilibrium passive samplers to determine freely dissolved native polycyclic aromatic hydrocarbon concentrationsENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 3 2008Gerard Cornelissen Abstract Equilibrium passive samplers are promising tools to determine freely dissolved aqueous concentrations (CW,free) of hydrophobic organic compounds. Their use in the field, however, remains a challenge. In the present study on native polycyclic aromatic hydrocarbons (PAHs) in Oslo Harbor, Norway, two different passive sampler materials, polyoxymethylene (POM; thickness, 55 ,m [POM-55] and 500 ,m [POM-500]) and polydimethylsiloxane (PDMS; thickness, 200 ,m), were used to determine in the laboratory CW,free in sediment pore water (CPW,free), and the suitability of five passive samplers for determination of CW,free in overlying surface water was tested under field conditions. For laboratory determinations of CPW,free, both POM-55 and PDMS turned out to be suitable. In the field, the shortest equilibrium times (approximately one month) were observed for POM-55 and PDMS (thickness, 28 ,m) coatings on solid-phase microextraction fibers, with PDMS tubing as a good alternative. Low-density polyethylene (thickness, 100 ,m) and POM-500 did not reach equilibrium within 119 d in the field. Realistic values were obtained for dissolved organic carbon,water partition coefficients in the field (approximately one log unit under log KOW), which strengthened the conclusion that equilibrium was established in field-exposed passive samplers. At all four stations, chemical activity ratios between pore water and overlying water were greater than one for all PAHs, indicating that the sediment was a PAH diffusion source and that sediment remediation may be an appropriate treatment for PAH contamination in Oslo Harbor. [source] Whole-Leaf Wash Improves Chlorine Efficacy for Microbial Reduction and Prevents Pathogen Cross-Contamination during Fresh-Cut Lettuce ProcessingJOURNAL OF FOOD SCIENCE, Issue 5 2010Xiangwu Nou Abstract:, Currently, most fresh-cut processing facilities in the United States use chlorinated water or other sanitizer solutions for microbial reduction after lettuce is cut. Freshly cut lettuce releases significant amounts of organic matter that negatively impacts the effectiveness of chlorine or other sanitizers for microbial reduction. The objective of this study is to evaluate whether a sanitizer wash before cutting improves microbial reduction efficacy compared to a traditional postcutting sanitizer wash. Romaine lettuce leaves were quantitatively inoculated with,E. coli,O157:H7 strains and washed in chlorinated water before or after cutting, and,E. coli,O157:H7 cells that survived the washing process were enumerated to determine the effectiveness of microbial reduction for the 2 cutting and washing sequences. Whole-leaf washing in chlorinated water improved pathogen reduction by approximately 1 log unit over traditional cut-leaf sanitization. Similar improvement in the reduction of background microflora was also observed. Inoculated "Lollo Rossa" red lettuce leaves were mixed with noninoculated Green-Leaf lettuce leaves to evaluate pathogen cross-contamination during processing. High level (96.7% subsamples, average MPN 0.6 log CFU/g) of cross-contamination of noninoculated green leaves by inoculated red leaves was observed when mixed lettuce leaves were cut prior to washing in chlorinated water. In contrast, cross-contamination of noninoculated green leaves was significantly reduced (3.3% of subsamples, average MPN ,,0.3 log CFU/g) when the mixed leaves were washed in chlorinated water before cutting. This result suggests that whole-leaf sanitizing washes could be a practical strategy for enhancing the efficacy of chlorine washes for pathogen reduction and cross-contamination prevention. Practical Application:, Freshly cut leafy greens release large amount of organic matter that negatively impact the chlorine washing efficacy. Implementing the primary antimicrobial intervention step of chlorine washing prior to cutting can significantly improve the efficacy of microbial reduction and minimize pathogen cross-contamination. [source] Multiple computer-automated structure evaluation study of aquatic toxicity.ENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 3 2003Abstract An acute toxicity model was constructed on the basis of 901 chemicals tested for toxicity against the luminescent bacteria Vibrio fischeri (formerly Photobacterium phosphoreum, the Microtox® test). The model was created using the Multiple Computer-Automated Structure Evaluation (M-CASE) program. The model can correctly predict acute toxicity for 92% of the compounds with an error averaging 0.55 log units per median effect concentration (EC50). The main toxicophores, corresponding to polar and nonpolar narcosis, and other types of reactive chemicals were identified. [source] Electronic Interactions in Ferrocene- and Ruthenocene-Functionalized Tetraazamacrcocyclic Ligand Complexes of FeII/III, CoII, NiII, CuII and ZnIIEUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Issue 2 2005Peter Comba Abstract The syntheses of ferrocene- and ruthenocene-functionalized tetraazamacrocyclic ligands and their corresponding transition metal complexes are described. Reaction of N,N, -bis(2-aminoethyl)-1,3-propanediamine (2,3,2-tet) with 1,1,-diformylferrocene and 1,1,-diformylruthenocene produces the ligands fcmac and rcmac in 81,85% yield. Examination of their CuII, NiII, CoII, ZnII and FeII/III complexes by IR, UV/Vis, EPR and Mössbauer spectroscopy as well as by electrochemical studies suggests electronic communication between the two metal centers of each complex. The molecular structure of [CuII(fcmac)(FBF3)]BF4, determined by X-ray structure analysis, is reported and shows that the distance between the two metals is 4.54 Å. Stability constants, determined by potentiometric titration, indicate that the copper(II) complexes are of similar stability as those with unfunctionalized tetraazamacrocyclic ligands (e.g. cyclam = 1,4,8,11-tetraazacyclotetradecane); stability constants of cobalt(II) complexes are about 2 log units smaller, those of nickel(II) and zinc(II) complexes are reduced by more than 10 log units. This selectivity is discussed on the basis of the structural studies. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005) [source] Porphyrin derivatives as photosensitizers for the inactivation of Bacillus cereus endosporesJOURNAL OF APPLIED MICROBIOLOGY, Issue 6 2009A. Oliveira Abstract Aims:, In this study, we propose (i) to study the photodynamic inactivation (PDI) efficiency of neutral and cationic porphyrin derivatives, (ii) to characterize the kinetics of the inactivation process using Bacillus cereus as a model endospore-producing bacterium and (iii) to conclude on the applicability of porphyrin derivatives in the inactivation of bacterial endospores. Methods and Results:, The study of PDI of Bacillus cereus endospores, taken as model-endospores, using porphyrin derivatives differing in the number of positive charges and in the meso-substituent groups, showed that neutral, monocationic and dicationic porphyrins are quite ineffective, in contrast with the tri- and tetra-cationic molecules. The most effective porphyrin is a tricationic porphyrin with a meso-pentafluorophenyl group. With this photosensitizer (PS), at 0·5 ,mol l,1, a reduction of 3·5 log units occurs after only 4 min of irradiation. None of the porphyrin derivatives showed toxicity in the absence of light. Conclusions:, Some porphyrin derivatives are efficient PSs for the inactivation of bacterial endospores and should be considered in further studies. Small modifications in the substituent groups, in addition to charge, significantly improve the effectiveness of the molecule as a PS for endospore inactivation. Significance and Impact of the Study:, Tetrapyrrolic macrocycles should be regarded as worthy to explore for the PDI of spore-producing gram-positive bacteria. The development of molecules, more selective and effective, emerges as a new objective. [source] Growth inhibition of Listeria monocytogenes by a nonbacteriocinogenic Carnobacterium piscicolaJOURNAL OF APPLIED MICROBIOLOGY, Issue 1 2005L. Nilsson Abstract Aims:, This study elucidates the mechanisms by which a nonbacteriocinogenic Carnobacterium piscicola inhibits growth of Listeria monocytogenes. Methods and Results:,Listeria monocytogenes was exposed to live cultures of a bacteriocin-negative variant of C. piscicola A9b in co-culture, in a diffusion chamber system, and to a cell-free supernatant. Suppression of maximum cell density (0,3·5 log units) of L. monocytogenes was proportional to initial levels of C. pisciola (103,107 CFU ml,1). Cell-to-cell contact was not required to cause inhibition. The cell-free C. piscicola supernatant caused a decrease in L. monocytogenes maximum cell density, which was abolished by glucose addition but not by amino acid, vitamin or mineral addition. The fermentate also gave rise to a longer lag phase and a reduction in growth rate. These effects were independent of glucose and may have been caused by acetate production by C. piscicola. 2D gel-electrophoretic patterns of L. monocytogenes exposed to C. piscicola or to L. monocytogenes fermentate did not differ. Treatment with C. piscicola fermentate resulted in down-regulation (twofold) of genes involved in purine- or pyrimidine metabolism, and up-regulation (twofold) of genes from the regulon for vitamin B12 biosynthesis and propanediol and ethanolamine utilization. Conclusions:, A nonbacteriocinogenic C. piscicola reduced growth of L. monocytogenes partly by glucose depletion. Significance and Impact of the Study:, Understanding the mechanism of microbial interaction enhances prediction of growth in mixed communities as well as use of bioprotective principles for food preservation. [source] Inactivation and injury of pressure-resistant strains of Escherichia coli O157 and Listeria monocytogenes in fruit juicesJOURNAL OF APPLIED MICROBIOLOGY, Issue 3 2001S.L. Jordan Aims:,To investigate methods for inactivating a pressure-resistant strain of Escherichia coli O157 in fruit juices. Methods and Results:,Cells of a pressure-resistant strain of E. coli O157 (C9490) were exposed to pressures of between, 0·1 and 500 MPa for 5 min in orange, apple or tomato juice. Treatment at 500 MPa achieved an immediate reduction of 5 log units in apple juice (pH 3·5) and tomato juice (pH 4·1), but only about a 1,2 log10 reduction in orange juice (pH 3·8). The greater level of inactivation in tomato juice than in orange juice of lower pH was due to the presence of low levels (0·7%) of salt in the tomato juice. With the type-strain of E. coli (ATCC 11775) and Listeria monocytogenes NCTC 11994, similar levels of inactivation were achieved at pressures 200 MPa lower. Following storage of pressure-treated orange juice at 4°C for 24 h or 25°C for 3 h, the level of inactivation of E. coli O157 strain C9490 increased to 4·4 or > 7 log10 units, respectively. Conclusions:,Treatment at 500 MPa may be insufficient to achieve a ,5D' reduction in counts of pressure-resistant strains of E. coli, but subsequent death during storage substantially increases process lethality. Significance and Impact of the Study:,Commercially-practicable pressure processes can be used to inactivate even the most pressure-and acid-resistant strains of E. coli O157, provided that processing and subsequent storage conditions are carefully optimized. [source] EFFECTS OF ORGANIC ACIDS, NISIN, LYZOZYME AND EDTA ON THE SURVIVAL OF YERSINIA ENTEROCOLITICA POPULATION IN INOCULATED ORANGE BEVERAGESJOURNAL OF FOOD SAFETY, Issue 1 2010CECILIA S.M. LUCERO ESTRADA ABSTRACT Inactivation of a Yersinia enterocolitica strain by 3.4% ascorbic acid (AA), 0.5% citric acid (CA), 0.2% lactic acid, 100 IU/mL nisin, 2,400 IU/mL lysozyme and 20 mM ethylenediaminetetraacetic acid disodium salt (EDTA ), alone and combined, was studied at different temperatures (4 and 25C) in commercial and laboratory-prepared orange beverages. In laboratory-prepared juice, highest reductions (between 3.06 and 4.07 log units) were obtained with acid mixtures at 25C after 20 min of incubation. At 24 h of incubation, EDTA was bactericidal and the mixtures with nisin or lysozyme resulted in count reductions of 6.03 and 5.98 log units, respectively. In commercial orange beverage, AA and CA gave reductions of 5.43 and 4.26 log units, respectively. The three acid mixtures were bactericidal within the first 10 min. EDTA alone or mixed completely inhibited Y. enterocolitica strain at 6 and 24 h of incubation. At 4C, all the results were significantly lower than at 25C. PRACTICAL APPLICATIONS Yersinia enterocolitica is a common cause of gastrointestinal disorders and may lead to sequelae. This pathogen can maintain its virulence in a wide temperature range and under adverse conditions such as pH lower than 4. There are reports describing the isolation of Y. enterocolitica from water and ice in Brazil and Latin America. The sale of unpasteurized drinks is a common practice in our region and their consumption has increased over the past years. In the present work, chemical compounds and biological inhibitors were studied. Some of these compounds showed to be efficient for reducing Y. enterocolitica populations. Furthermore, they did not modify the organoleptic characteristics of the beverages and they are not toxic for human beings. [source] Acidified Sodium Chlorite as an Alternative to Chlorine for Elimination of Salmonella on Alfalfa SeedsJOURNAL OF FOOD SCIENCE, Issue 4 2009C.-H. Liao ABSTRACT:, The health and environmental hazard associated with the use of chlorine for food processing has been documented previously. This study was conducted to determine if acidified sodium chlorite (ASC) could be used to replace calcium hypochlorite (Ca[OCl]2) for disinfection of alfalfa seeds. Contaminated seeds containing approximately 1.5 × 107 CFU/g of Salmonella were treated with ASC or Ca(OCl)2 at different concentrations and for different periods of time. Results showed that the efficacy of ASC and Ca(OCl)2 for elimination of Salmonella on contaminated seeds could be improved greatly by extending the treatment time from the traditional 15 to 45 min. Treatment of seeds with 800 ppm of ASC for 45 min reduced the number of Salmonella by 3.9 log units, approximately 1.2 log units higher than that treated with 20000 ppm of Ca(OCl)2. Treatment of seeds with a lower concentration (100 to 400 ppm) of ASC for 45 min reduced the number of Salmonella by 1.3 to 2.2 log units. Soaking alfalfa seeds in 800 ppm of ASC for 45 min did not affect seed germination. However, soaking seeds in 20000 ppm of Ca(OCl)2 for 45 min reduced seed germination by 20%. Unlike Ca(OCl)2, antimicrobial efficiency of ASC was not affected by pre-exposure to alfalfa seeds. Data presented also showed that Salmonella on newly inoculated seeds that had been stored at 4 °C for less than 7 d were more sensitive to sanitizer treatment than those on seeds that had been stored for 4 wk or longer. [source] Inactivation of Escherichia coli O157:H7 and Salmonella enteritidis in Liquid Egg White Using Pulsed Electric FieldJOURNAL OF FOOD SCIENCE, Issue 3 2006Malek Amiali ABSTRACT: The effects of temperature and pulsed electric field (PEF) intensity on inactivation of pathogens such as Escherichia coli O157:H7 and Salmonella enteritidis in egg white was investigated. Liquid egg white inoculated with 108 colony-forming units (CFU)/mL of each pathogen was treated with up to 60 pulses (each of 2 JAS width) at electric field intensities of 20 and 30 kV/cm. The processing temperatures were 10°C, 20°C, and 30°C. After treatment, uninjured and total viable cells were enumerated in selective and nonselective agars, respectively. Maximum inactivations of 3.7 and 2.9 log units were obtained for S. enteritidis and E. coli O157:H7, respectively, while injured cells accounted for 0.5 and 0.9 logs for E. coli O157:H7 and S. enteritidis, respectively. For both bacteria, increasing treatment temperature tended to increase the inactivation rate. There was synergy between electric field intensity and processing temperature. The inactivation rate constant kT values for E. coli O157:H7 on both selective and nonselective agars were 8.2 × 10 -3 and 6.6 × 10 -3/,S, whereas the values for S. enteritidis were 16.2 × 10 -3 and 12.6 × 10 -3/,S, respectively. The results suggest that E. coli O157:H7 was more resistant to heat-PEF treatment compared with S. enteritidis. [source] Oxide and sulphide isograds along a Late Archean, deep-crustal profile in Tamil Nadu, south IndiaJOURNAL OF METAMORPHIC GEOLOGY, Issue 4 2005D. E. HARLOV Abstract Oxide,sulphide,Fe,Mg,silicate and titanite,ilmenite textures as well as their mineral compositions have been studied in felsic and intermediate orthogneisses across an amphibolite (north) to granulite facies (south) traverse of lower Archean crust, Tamil Nadu, south India. Titanite is limited to the amphibolite facies terrane where it rims ilmenite or occurs as independent grains. Pyrite is widespread throughout the traverse increasing in abundance with increasing metamorphic grade. Pyrrhotite is confined to the high-grade granulites. Ilmenite is widespread throughout the traverse increasing in abundance with increasing metamorphic grade and occurring primarily as hemo-ilmenite in the high-grade granulite facies rocks. Magnetite is widespread throughout the traverse and is commonly associated with ilmenite. It decreases in abundance with increasing metamorphic grade. In the granulite facies zone, reaction rims of magnetite + quartz occur along Fe,Mg silicate grain boundaries. Magnetite also commonly rims or is associated with pyrite. Both types of reaction rims represent an oxidation effect resulting from the partial subsolidus reduction of the hematite component in ilmenite to magnetite. This is confirmed by the presence of composite three oxide grains consisting of hematite, magnetite and ilmenite. Magnetite and magnetite,pyrite micro-veins along silicate grain boundaries formed over a wide range of post-peak metamorphic temperatures and pressures ranging from high-grade SO2 to low-grade H2S-dominated conditions. Oxygen fugacities estimated from the orthopyroxene,magnetite,quartz, orthopyroxene,hematite,quartz, and magnetite,hematite buffers average 2.5 log units above QFM. It is proposed that the trends in mineral assemblages, textures and composition are the result of an external, infiltrating concentrated brine containing an oxidizing component such as CaSO4 during high-grade metamorphism later acted upon by prograde and retrograde mineral reactions that do not involve an externally derived fluid phase. [source] Effect of anesthetic structure on inhalation anesthesia: Implications for the mechanismJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 6 2008Michael H. Abraham Abstract Many previous attempts (e.g., the Meyer,Overton hypothesis) to provide a single set of physical or chemical characteristics that accurately predict anesthetic potency have failed. A finding of a general predictive correlation would support the notion of a unitary theory of narcosis. Using the Abraham solvation parameter model, the minimum alveolar concentration, MAC, of 148 varied anesthetic agents can be fitted to a linear equation in log (1/MAC) with R2,=,0.985 and a standard deviation, SD,=,0.192 log units. Division of the 148 compounds into a training set and a test set shows that log (1/MAC) values can be predicted with no bias and with SD,=,0.20 log units. The two main factors that determine MAC values are compound size and compound hydrogen bond acidity, both of which increase anesthetic activity. Shape has little or no effect on anesthetic activity. Our observations support a unitary theory of narcosis by inhalation anesthetics. A two-stage mechanism for inhalation anesthesia accounts for the observed structural effects of anesthetics. In this mechanism, the first main step is transfer of the anesthetic to the site of action, and the second step is interaction of the anesthetic with a receptor(s). © 2007 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 97:2373,2384, 2008 [source] A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the dataJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 10 2006Michael H. Abraham Abstract Literature values of the in vivo distribution (BB) of drugs from blood, plasma, or serum to rat brain have been assembled for 207 compounds (233 data points). We find that data on in vivo distribution from blood, plasma, and serum to rat brain can all be combined. Application of our general linear free energy relationship (LFER) to the 207 compounds yields an equation in log BB, with R2,=,0.75 and a standard deviation, SD, of 0.33 log units. An equation for a training set predicts the test set of data with a standard deviation of 0.31 log units. We further find that the invivo data cannot simply be combined with in vitro data on volatile organic and inorganic compounds, because there is a systematic difference between the two sets of data. Use of an indicator variable allows the two sets to be combined, leading to a LFER equation for 302 compounds (328 data points) with R2,=,0.75 and SD,=,0.30 log units. A training equation was then used to predict a test set with SD,=,0.25 log units. © 2006 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 95:2091,2100, 2006 [source] Human skin permeation and partition: General linear free-energy relationship analysesJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 6 2004Michael H. Abraham Abstract Literature values of the permeability coefficient for permeation of human skin from water have been adjusted for ionization in water and adjusted for temperature. The obtained values of log Kp for 119 solutes at 37°C have been correlated with Abraham descriptors to yield an equation with R2,=,0.832 and SD,=,0.46 log units. Three separate test sets of 60 compounds had log Kp predicted with an SD of 0.48 log units. The main factors that influence log Kp are solute hydrogen bond basicity that lowers the permeability coefficient and solute volume that increases the permeability coefficient. Human skin,water partition coefficients, as log Ksc, have been collected for 45 compounds and yield an equation with R2,=,0.926 and SD,=,0.22 log units. We have compared the log Kp equation to equations for various other processes, but have found no process that appears to be similar to that for skin permeation. The nearest process to skin,water partition is the isobutanol,water partition system. An equation for lateral diffusion in the stratum corneum is shown to be reasonably close to various diffusion-related processes. © 2004 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 93:1508,1523, 2004 [source] The nitro anomaly and Brønsted ,nuc values in SN2 reactions on chlorine,JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 8 2002Linoam Eliad Abstract The kinetics of chlorine transfer reactions between N -chlorosuccinimide (NCS) and four carbon nucleophiles (the conjugated bases of phenyldinitromethane, Meldrum's acid, phenylmalononitrile and phenylnitro-methane) in water were determined. A plot of log k for the SN2 reactions vs the pKa of the first three conjugated acids of the nucleophiles gave a straight line with a slope (,nuc) of 1.8. The data point for the mononitro derivative, phenylnitromethane, deviates negatively from the line by 6.7 log units. This deviation is typical of proton transfer reactions and was recently shown to occur also in SN2 reactions on bromine. Copyright © 2002 John Wiley & Sons, Ltd. [source] Solar disinfection of poliovirus and Acanthamoeba polyphaga cysts in water , a laboratory study using simulated sunlightLETTERS IN APPLIED MICROBIOLOGY, Issue 2 2006W. Heaselgrave Abstract Aims:, To determine the efficacy of solar disinfection (SODIS) in disinfecting water contaminated with poliovirus and Acanthamoeba polyphaga cysts. Methods and Results:, Organisms were subjected to a simulated global solar irradiance of 850 Wm,2 in water temperatures between 25 and 55°C. SODIS at 25°C totally inactivated poliovirus after 6-h exposure (reduction of 4·4 log units). No SODIS-induced reduction in A. polyphaga cyst viability was observed for sample temperatures below 45°C. Total cyst inactivation was only observed after 6-h SODIS exposure at 50°C (3·6 log unit reduction) and after 4 h at 55°C (3·3 log unit reduction). Conclusions:, SODIS is an effective means of disinfecting water contaminated with poliovirus and A. polyphaga cysts, provided water temperatures of 50,55°C are attained in the latter case. Significance and Impact of the Study:, This research presents the first SODIS inactivation curve for poliovirus and provides further evidence that batch SODIS provides effective protection against waterborne protozoan cysts. [source] Aerosolization as novel sanitizer delivery system to reduce food-borne pathogensLETTERS IN APPLIED MICROBIOLOGY, Issue 1 2005S.-W. Oh Abstract Aims:, As a preliminary experiment on new sanitizer delivery tools, the efficacy of aerosolized sanitizer on food-borne pathogens was investigated in larger model chamber system. Methods:, Peroxyacetic acid and hydrogen peroxide were aerosolized in a model system against artificially inoculated target micro-organisms on laboratory media. Cultures of four different food-borne pathogens were inoculated and affixed onto three different heights (bottom, wall and ceiling), and three different orientations (face-down, vertical and face-down) inside a commercial semi-trailer cabinet (14·6 × 2·6 × 2·8 m). Sanitizer was aerosolized into 2 ,m droplet size fog and treated for 1 h at ambient temperature. Results:, Populations of Bacillus cereus, Listeria innocua, Staphylococcus aureus, and Salmonella typhimurium were reduced by an average of 3·09, 7·69, 6·93 and 8·18 log units per plate respectively. Interestingly, L. innocua, Staph. aureus, and Salm. typhimurium showed statistically not different (P , 0·05) reduction patterns relative to height and orientation that were never expected in a spraying system. Conclusions:, Aerosolized sanitizers diffuse like gaseous sanitizers. Significance and Impact of the Study:, Aerosolization has great potential for use in commercial applications. [source] Vapor-condensed phase processes in the early solar systemMETEORITICS & PLANETARY SCIENCE, Issue 1 2010Lawrence GROSSMAN Many refractory inclusions in CM2 chondrites contain a relatively SiO2 -poor assemblage (spinel, hibonite, grossite, perovskite, corundum) that represents a high-temperature stage of condensation, and some may be pristine condensates that escaped later melting. Compact Type A and Type B refractory inclusions, consisting of spinel, melilite, perovskite, Ca-rich clinopyroxene ± anorthite, in CV3 chondrites are more SiO2 -rich and equilibrated with the solar nebular gas at a slightly lower temperature. Textures of many of these objects indicate that they underwent melting after condensation, crystallizing into the same phase assemblage as their precursors. The Ti3+/Ti4+ ratio of their pyroxene indicates that this process occurred in a gas whose oxygen fugacity () was approximately 8.5 log units below that of the iron-wüstite buffer, making them the only objects in chondrites known to have formed in a system whose composition was close to that of the sun. Relative to CI chondrites, these inclusions are uniformly enriched in a group of elements (e.g., Ca, REE, Zr, Ta, Ir) that are chemically diverse except for their high condensation temperatures in a system of solar composition. The enrichment factor, 17.5, can be interpreted to mean that these objects represent either the first 5.7 wt% of the condensable matter to condense during nebular cooling or the residue after vaporization of 94.3% of a CI chondrite precursor. The Mg and Si isotopic compositions of Types A and B inclusions are mass-fractionated by up to 10 and 4 ,/amu, respectively. When interpreted in terms of Rayleigh fractionation during evaporation of Mg and Si from the inclusions while they were molten, the isotopic compositions imply that up to 60% of the Mg and up to 25% of the Si were evaporated, and that approximately 80% of the enrichment in refractory (CaO+Al2O3) relative to more volatile (MgO+SiO2) in the average inclusion is due to initial condensation and approximately 20% due to subsequent evaporation. The mineralogical composition, including the Ti3+/Ti4+ ratio of the pyroxene, in Inti, a particle sampled from Comet Wild 2 by the Stardust spacecraft, is nearly identical to that of a Type B inclusion, indicating that comets contain not only the lowest-temperature condensates in the form of ices but the highest-temperature condensates as well. The FeO/(FeO+MgO) ratios of olivine and pyroxene in the matrix and chondrules of carbonaceous and ordinary chondrites are too high to be made in a system of solar composition, requiring s only 1 or 2 log units below iron-wüstite, more than 105 times higher than that of a solar gas. Various ways have been devised to generate cosmic gases sufficiently oxidizing to stabilize significant FeO in olivine at temperatures above those where Fe-Mg interdiffusion in olivine ceases. One is by vertical settling of dust toward the nebular midplane, enriching a region in dust relative to gas. Because dust is enriched in oxygen compared to carbon and hydrogen relative to solar composition, a higher results from total vaporization of the region, but the factor by which theoretical models have so far enriched the dust is 10 times too low. Another is by transporting icy bodies from the outer part of the nebula into the hot, inner part where vaporization of water ice occurs. Not only does this method fail to make the needed by a factor of 30,1000 but it also ignores simultaneous evaporation of carbon-bearing ices that would make the even lower. [source] Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and AlcoholsMOLECULAR INFORMATICS, Issue 11-12 2009Ya-nan Wang Abstract A quantitative structure activity relationship (QSAR) model was developed for the aqueous-phase hydroxyl radical reaction rate constants (kOH) employing quantum chemical descriptors and multiple linear regressions (MLR). The QSAR development followed the OECD guidelines, with special attention to validation, applicability domain (AD) and mechanistic interpretation. The established model yielded satisfactory performance: the correlation coefficient square (R2) was 0.905, the root mean squared error (RMSE) was 0.139, the leave-many-out cross-validated QLMO2 was 0.806, and the external validated QEXT2 was 0.922 log units. The AD of the model covering compounds of phenols, alkanes and alcohols, was analyzed by Williams plot. The main molecular structural factors governing kOH are the energy of the highest occupied molecular orbital (EHOMO), average net atomic charges on hydrogen atoms (), molecular surface area (MSA) and dipole moment (,). It was concluded that kOH increased with increasing EHOMO and MSA, while decreased with increasing and ,. [source] Correlation of Minimum Inhibitory Concentrations Toward Oral Bacterial Growth Based on the Abraham ModelMOLECULAR INFORMATICS, Issue 10 2006Christina Mintz Abstract The Abraham solvation parameter model is used to construct mathematical correlations for describing the minimum inhibitory concentration of organic compounds for growth inhibition toward Porphyromonas gingivalis, Selenomonas artemidis, and Streptococcus sorbrinius. The derived mathematical correlations describe the observed published inhibitory data to within an overall average standard deviation of approximately 0.30 log units. A principal component analysis, shows that the derived equations for the three growth inhibitions are quite close to each other, are near to some, but not to all, equations for aqueous toxicity toward various organisms, and are quite far from most equations for water to solvent partition. A further analysis suggests that the three growth inhibition systems behave as though a solute is transferred from water to an environment that is still quite water-like. [source] Prediction of the Solubility, Activity Coefficient and Liquid/Liquid Partition Coefficient of Organic CompoundsMOLECULAR INFORMATICS, Issue 9 2004H. Hilal Abstract Solvation models, based on fundamental chemical structure theory, were developed in the SPARC mechanistic tool box to predict a large array of physical properties of organic compounds in water and in non-aqueous solvents strictly from molecular structure. The SPARC self-interaction solvation models that describe the intermolecular interaction between like molecules (solute-solute or solvent-solvent) were extended to quantify solute-solvent interaction energy in order to estimate the activity coefficient in almost any solvent. Solvation models that include dispersion, induction, dipole-dipole and hydrogen bonding interactions are used to describe the intermolecular interaction upon placing an organic solute molecule in any single or mixed solvent system. In addition to estimation of the activity coefficient for 2674 organic compounds, these solvation models were validated on solubility and liquid/liquid distribution coefficient in more than 163 solvents including water. The RMS deviations of the calculated versus observed activity coefficients, solubilities and liquid/liquid distribution coefficients were 0.272,log mole fraction, 0.487,log mole fraction and 0.44,log units, respectively. [source] Macular pigment optical density at four retinal loci during 120 days of lutein supplementationOPHTHALMIC AND PHYSIOLOGICAL OPTICS, Issue 4 2007Adam J. Wenzel Abstract Background:, Increased consumption of lutein and zeaxanthin has been shown to increase macular pigment optical density (MPOD) in some individuals. Most interventions either obtained infrequent measures of MPOD or measured MPOD at a single retinal locus. Purpose:, The aim of this study was to measure acute changes in MPOD at four retinal loci during lutein intervention. Methods:, For 120 days, three subjects consumed 30 mg of lutein and 2.7 mg of zeaxanthin supplement per day. MPOD was measured with heterochromatic flicker photometry at 20,, 30,, 60, and 120, eccentricity three or four times per week. High-performance liquid chromatography was used to measure serum carotenoid concentrations in blood samples collected at baseline and at 30-day intervals. Results:, At the two most central loci, MPOD significantly increased in all three subjects with a mean change of approximately 0.09 log units at 20, eccentricity and 0.08 log units at 30, eccentricity. MPOD significantly increased in two subjects at 60, eccentricity, and in one subject at 120, eccentricity. The increases in MPOD appeared to be linear and continued after treatment was ended. In all three subjects, log sensitivity at the reference locus decreased linearly. Serum lutein and serum zeaxanthin increased from baseline, reaching peak concentrations after 30 days of supplementation. Conclusion:, The changes in MPOD suggest that carotenoid deposition occurs linearly and may be biased towards the central retina. Further, carotenoid deposition may occur outside the central fovea in interventions with pharmacological doses of carotenoid, resulting in underestimations of psychophysical measures of MPOD. [source] Methodology of retinal straylight assessmentACTA OPHTHALMOLOGICA, Issue 2007TJTP VAN DEN BERG Purpose: The psychophysical technique of "Compensation Comparison", embedded in the C-Quant instrument for clinical assessment of retinal straylight will be demonstrated. Retinal straylight is the cause of complaints such as glare hindrance and contrast loss. It results from disturbances in the optical media. Its assessment helps to decide on surgery of (early) cataract, or to evaluate corneal or vitreal problems. Methods: The subject's task is to compare in 20 short presentations two flickering half fields, and to indicate with push buttons which one flickers more strongly. Added value in comparison to visual acuity was assessed in 2422 active drivers of the European GLARE study. Repeatability of the obtained straylight value was tested for 17 naive subjects and several groups of patients. Absolute measurement precision of the C-Quant was tested using a scattering sample with known straylight value in front of the eyes of the 17 naive subjects. Results: Many individuals were found to suffer from increased straylight that is undetected in visual acuity: in 6% of cases with decimal visual acuity > 0.5 straylight was increased more than 4 times compared to normal. A psychometric function was derived and fitted to the patient responses, resulting in a straylight value including a reliability estimate. Repeated measures standard deviation for the method is about 0.07 log units, to be compared with differences of 1.0 log units or more units with (early) cataract or corneal disturbances. The check using known scatter samples showed virtually perfect (0.01 log units difference) correspondence. Conclusions: Absolute precision and repeated measures standard deviation is very good compared with differences in the population. Straylight measurement promises important extra diagnostic power. [source] Quantification of dark adaptation dynamics in retinitis pigmentosa using non-linear regression analysisCLINICAL AND EXPERIMENTAL OPTOMETRY, Issue 6 2004Rokiah Omar PhD Purpose: Non-linear regression analysis was used to determine dark adaptation indices in people with retinitis pigmentosa and in control subjects. Methods: Dark adaptation data were collected for 13 people with retinitis pigmentosa and 21 controls using the Goldmann-Weekers Dark Adaptometer. Data were analysed using an exponential non-linear regression model and dark adaptation indices derived. The results were compared to age-related values. Results: The mean cone threshold of the group with RP (4.73 ± 0.19 log units) was significantly greater than that found in the control group (3.69 ± 0.12 log units). The rate of cone dark adaptation in the RP group was not significantly different from that of the control group. The a break in the RP group (6.46 ± 0.70 minutes) was delayed when compared to the control group (4.29 ± 0.21 minutes) and the rate of rod dark adaptation in the RF' group was slower (10 ± 2 per cent per minute) than that of the control group (15 ± 1 per cent per minute). Conclusions: This study has shown that a relatively simple data analysis can provide a more quantitative and intuitive description of dark adaptation rates in people with retinal disease. This technique will enable more effective use of dark adaptometry as a supplement to objective electrophysiology, when monitoring people with retinitis pigmentosa. [source] WHAT MAKES A CGRP2 RECEPTOR?CLINICAL AND EXPERIMENTAL PHARMACOLOGY AND PHYSIOLOGY, Issue 10 2007DL Hay SUMMARY 1Heterogeneity in the receptors for the neuropeptide calcitonin gene-related peptide (CGRP) has been apparent for nearly 20 years. This is most clearly manifested in the observation of CGRP8,37 -sensitive and -insensitive populations of CGRP-activated receptors. The pA2 values for CGRP8,37 in excess of 7 are widely considered to be the result of antagonism of CGRP1 receptors, whereas those below 7 are believed to be the consequence of antagonism of a second population of receptors, namely CGRP2 receptors. 2However, a multitude of pA2 values exist for CGRP8,37, spanning several log units, and as such no obvious clusters of values are apparent. Understanding the molecular nature of the receptors that underlie this phenomenon is likely to aid the development of selective pharmacological tools to progress our understanding of the physiology of CGRP and related peptides. Because there is active development of CGRP agonists and antagonists as therapeutics, such information would also further this pursuit. 3The CGRP1 receptor is pharmacologically and molecularly well defined as a heterodimer of the calcitonin receptor-like receptor (CL) and receptor activity modifying protein (RAMP) 1. The CL/RAMP1 complex is highly sensitive to CGRP8,37. Conversely, the constituents of the CGRP2 receptor have not been identified. In fact, there is little evidence for a distinct molecular entity that represents the CGRP2 receptor. 4Recent pharmacological characterization of receptors related to CGRP1 has revealed that some of these receptors may explain CGRP2 receptor pharmacology. Specifically, AMY1(a) (calcitonin receptor/RAMP1) and AM2 (CL/RAMP3) receptors can be activated by CGRP but are relatively insensitive to CGRP8,37. 5This, along with other supporting data, suggests that the ,CGRP2 receptor' that has been extensively reported in the literature may, in fact, be an amalgamation of contributions from a variety of CGRP-activated receptors. The use of appropriate combinations of agonists and antagonists, along with receptor expression studies, could allow such receptors to be separated. [source] HUMAN HEART ,-ADRENOCEPTORS: ,1 -ADRENOCEPTOR DIVERSIFICATION THROUGH ,AFFINITY STATES' AND POLYMORPHISMCLINICAL AND EXPERIMENTAL PHARMACOLOGY AND PHYSIOLOGY, Issue 10 2007P Molenaar SUMMARY 1In atrium and ventricle from failing and non-failing human hearts, activation of ,1 - or ,2 -adrenoceptors causes increases in contractile force, hastening of relaxation, protein kinase A-catalysed phosphorylation of proteins implicated in the hastening of relaxation, phospholamban, troponin I and C-protein, consistent with coupling of both ,1 - and ,2 -adrenoceptors to stimulatory Gsa -protein but not inhibitory Gia -protein. 2Two ,affinity states', namely ,1H and ,1L, of the ,1 -adrenoceptor exist. In human heart, noradrenaline elicits powerful increases in contractile force and hastening of relaxation. These effects are blocked with high affinity by ,-adenoceptor antagonists, including propranolol, (,)-pindolol, (,)-CGP 12177 and carvedilol. Some beta-blockers, typified by (,)-pindolol and (,)-CGP 12177, not only block the receptor, but also activate it, albeit at much higher concentrations (approximately 2 log units) than those required to antagonize the effects of catecholamines. In human heart, both (,)-CGP 12177 and (,)-pindolol increase contractile force and hasten relaxation. However, the involvement of the ,1 -adrenoceptor was not immediately obvious because (,)-pindolol- and (,)-CGP 12177-evoked responses were relatively resistant to blockade by (,)-propranolol. Abrogation of cardiostimulant effects of (,)-CGP 12177 in ,1 -/,2 -adrenoceptor double-knockout mice, but not ,2 -adrenoceptor-knockout mice, revealed an obligatory role of the ,1 -adrenoceptor. On the basis of these results, two ,affinity states' have been designated, the ,1H - and ,1L -adrenoceptor, where the ,1H -adrenoceptor is activated by noradrenaline and blocked with high affinity by beta-blockers and the ,1L -adrenoceptor is activated by drugs such as (,)-CGP 12177 and (,)-pindolol and blocked with low affinity by beta-blockers such as (,)-propranolol. The ,1H - and ,1L -adrenoceptor states are consistent with high- and low-affinity binding sites for (,)-[3H]-CGP 12177 radioligand binding found in cardiac muscle and recombinant ,1 -adrenoceptors. 3There are two common polymorphic locations of the ,1 -adrenoceptor, at amino acids 49 (Ser/Gly) and 389 (Arg/Gly). Their existence has raised several questions, including their role in determining the effectiveness of heart failure treatment with beta-blockers. We have investigated the effect of long-term maximally tolerated carvedilol administration (> 1 year) on left ventricular ejection fraction (LVEF) in patients with non-ischaemic cardiomyopathy (mean left ventricular ejection fraction 23 ± 7%; n = 135 patients). The administration of carvedilol improved LVEF to 37 ± 13% (P < 0.005); however, the improvement was variable, with 32% of patients showing £ 5% improvement. Upon segregation of patients into Arg389Gly-,1 -adrenoceptors, it was found that carvedilol caused a greater increase in left ventricular ejection faction in patients carrying the Arg389 allele with Arg389Arg > Arg389Gly > Gly389Gly. [source] | |||||||||||||||||||