bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cyclization Reaction of 2‐Azido‐1‐(2‐hydroxyphenyl)ethanones with Terminal Alkynoates Catalyzed by 4‐Dimethylaminopyridine (DMAP): Synthesis of 2‐Aminobenzofuran‐3(2H)‐one Derivatives
Authors: Meng Ling‐Guo , Ge Ni‐Lin , Yang Ming‐Ming , Wang Lei 
Published: May 2011

AbstractAn unexpected cyclization reaction of 2‐azido‐1‐(2‐hydroxyphenyl)ethanones with terminal alkynoates catalyzed by 4‐dimethylaminopyridine (DMAP) was developed, and 2‐aminobenzofuran‐3(2H)‐one derivatives were obtained in moderate to good yields under mild reaction conditions within 2 h. The scope and limitations of the cyclization reactions were also investigated.
Cooperative Catalysis for the First Asymmetric Formal [3+2] Cycloaddition Reaction of Isocyanoacetates to α,β‐Unsaturated Ketones
Authors: Arróniz Carlos , Gil‐González Alberto , Semak Vladislav , Escolano Carmen , Bosch Joan , Amat Mercedes 
Published: May 2011

AbstractA cooperative multicatalytic cascade sequence involving isocyanoacetates and α,β‐unsaturated ketones is described for the enantioselective synthesis of 2,3‐dihydropyrroles. The key to promoting the multistep asymmetric reaction is the combination of cinchona alkaloid derived organocatalysts with silver nitrate. Merging both organic and metal catalytic cycles enables the formation of two C–C bonds and the generation of a stereogenic center in a single process. The study has also shown that the bifunctional role of the organocatalyst is crucial for the asymmetric version of the cycloaddition reaction.
Simultaneous Determination of Copper(II), Lead(II) and Zinc(II) at Bismuth Film Electrode by Multivariate Calibration
Authors: Alves Georgina M. S. , Magalhães Júlia M. C. S. , Soares Helena M. V. M. 
Published: May 2011

AbstractIn this work, simultaneous determination of Cu(II), Pb(II) and Zn(II) ions at low concentration levels (ppb) by square wave anodic stripping voltammetry on a Bi(III) film electrode plated in situ at a glassy carbon electrode (GCE) is described. A chemometric approach was used to overcome the overlapping peaks of Cu(II) and Bi(III), the competition of the electrodeposited Cu and Bi for the surface of the GCE and the formation of Cu‐Zn intermetallic compounds. The construction of the multivariate calibration models, based on partial least squares regression, allowed the simultaneous determination of Cu (in the concentration range 8.0 to 20.1 ppb), Pb (2.0 to 30.0 ppb) and Zn (29.7 to 90.4 ppb) with most of the prediction errors obtained in the external validation set for the three models lower than 16, 11 and 26 %, respectively. Finally, this method was used for the determination of these trace metal ions in surface river water samples with satisfactory results [errors below 10, 5 and 32 % for Cu(II), Pb(II) and Zn(II), respectively].
‘One‐Touch’ Voltammetry of Microparticles for the Identification of Corrosion Products in Archaeological Lead
Authors: Doménech‐Carbó Antonio , Doménech‐Carbó María Teresa , Peiró‐Ronda MªAmparo 
Published: May 2011

AbstractVoltammetry of microparticles is applied to the identification of lead corrosion products by means of an essentially non‐invasive ‘one‐touch’ technique based on the use of graphite pencil. This methodology permits the mechanical attachment of few nanograms of sample from the surface of lead archaeological artefacts to a paraffin‐impregnated graphite electrode, which, upon immersion in aqueous electrolytes, provides distinctive voltammetric responses for litharge and cotunnite‐ anglesite‐, cerusite‐based corrosion products. The reported method is applied to the identification of corrosion products in archaeological lead pieces from different Iberian sites in Valencia (Spain).
Monoseptic growth of fungal lipase producers under minimized sterile conditions: Cultivation of Phialemonium curvatum in 350 L scale
Authors: Barig Susann , Alisch Romy , Nieland Susanne , Wuttke Anne , Gräser Yvonne , Huddar Mahesh , Schnitzlein Klaus , Stahmann Klaus‐Peter 
Published: May 2011

AbstractA disadvantage of most microbial production processes is the need for sterile techniques. The objective of this study was the development of a robust fungal system allowing monoseptic growth with a minimum of sterile technique in plastic barrels. Selective growth conditions were achieved by mineral salts medium, known for the cultivation of Botrytis cinerea, but containing rapeseed oil instead of glucose as the sole source of carbon and energy. Furthermore, pH 3 was adjusted. A screening of fungi suitable for that system revealed Phialemonium curvatum AW02 isolated from compost. P. curvatum AW02 was superior in comparison with four further fungal isolates because high titers of hydrophilic spores were found in submerged production. Second, a biofilm formation on plastic segments or moving beds made harvesting of the biomass comfortable. Cultivations with volumes of 100 or 350 L showed no contaminations by bacteria when all conditions were controlled. Two independent approaches showed the dependance of growth on lipases in the cultivation system. A B. cinerea strain knocked out in lip1 showed reduced growth in comparison to the wild type because the first catabolic step is the triglyceride hydrolysis. P. curvatum AW02 lipase activity was detected. More than 90% was found to be cell wall associated. Solid shear stress liberated two active proteins showing IEPs of 4.7 or 5.6.
Simulation of orthogonal horizontal ground motion components for specified earthquake and site characteristics
Authors: Rezaeian Sanaz , Der Kiureghian Armen 
Published: May 2011

SUMMARYA method for generating an ensemble of orthogonal horizontal ground motion components with correlated parameters for specified earthquake and site characteristics is presented. The method employs a parameterized stochastic model that is based on a time‐modulated filtered white‐noise process with the filter having time‐varying characteristics. Whereas the input white‐noise excitation describes the stochastic nature of the ground motion, the forms of the modulating function and the filter and their parameters characterize the evolutionary intensity and nonstationary frequency content of the ground motion. The stochastic model is fitted to a database of recorded horizontal ground motion component pairs that are rotated into their principal axes, a set of orthogonal axes along which the components are statistically uncorrelated. Model parameters are identified for each ground motion component in the database. Using these data, predictive equations are developed for the model parameters in terms of earthquake and site characteristics and correlation coefficients between parameters of the two components are estimated. Given a design scenario specified in terms of earthquake and site characteristics, the results of this study allow one to generate realizations of correlated model parameters and use them along with simulated white‐noise processes to generate synthetic pairs of horizontal ground motion components along the principal axes. The proposed simulation method does not require any seed recorded ground motion and is ideal for use in performance‐based earthquake engineering. Copyright © 2011 John Wiley & Sons, Ltd.
A predictive model for Arias intensity at multiple sites and consideration of spatial correlations
Authors: Foulser‐Piggott Roxane , Stafford Peter J. 
Published: May 2011

SUMMARYArias intensity, Ia, has been identified as an efficient intensity measure for the estimation of earthquake‐induced losses. In this paper, a new model for the prediction of Arias intensity, which incorporates nonlinear site response through the use of the average shear‐wave velocity and a heteroskedastic variance structure, is proposed. In order to estimate the effects of ground motions on spatially‐distributed systems, it is important to take into account the spatial correlation of the intensity measure. However, existing loss‐estimation models, which use Ia as an input, do not take this aspect of the ground motion into account. Therefore, the potential to model the spatial correlation of Arias intensity is also investigated. The empirical predictive model is developed using recordings from the Pacific Earthquake Engineering Research Center Next Generation of Attenuation database whereas the model for spatial correlation makes use of the well‐recorded events from this database, that is the Northridge and Chi‐Chi earthquakes. Copyright © 2011 John Wiley & Sons, Ltd.
Psychometric evaluation of the compulsive exercise test (CET) in an adolescent population: Links with eating psychopathology
Authors: Goodwin Huw , Haycraft Emma , Taranis Lorin , Meyer Caroline 
Published: May 2011

AbstractObjectiveCompulsive exercise describes a rigid, driven urge to exercise that has been reported in different populations, including eating disorder patients. This compulsion can develop at an early age and yet the measurement of compulsive exercise in adolescents is limited by inappropriate assessment techniques. This study aimed to psychometrically evaluate the Compulsive Exercise Test (CET) in a sample of adolescents.MethodsThe sample consisted of 1012 adolescents aged 12–14 years old, who completed the CET, the Commitment to Exercise Scale (CES), and selected subscales from the Eating Disorder Inventory‐2 (EDI‐2).ResultsResults confirmed the original five‐factor solution of the CET. The CET's concurrent validity with the CES, as well as the convergent validity with the EDI‐2, was established. The CET was not strongly related to exercise frequency.ConclusionThe CET appears to be valid and reliable for use with adolescents. Replication with an adolescent clinical eating disorder sample is now required. Copyright © 2011 John Wiley & Sons, Ltd and Eating Disorders Association.
Identification of benzothiazole derivatives and polycyclic aromatic hydrocarbons as aryl hydrocarbon receptor agonists present in tire extracts
Authors: He Guochun , Zhao Bin , Denison Michael S 
Published: May 2011

Abstract
Leachate from rubber tire material contains a complex mixture of chemicals previously shown to produce toxic and biological effects in aquatic organisms. The ability of these leachates to induce Ah receptor (AhR)-dependent cytochrome P4501A1 expression in fish indicated the presence of AhR active chemicals, but the responsible chemicals and their direct interaction with the AhR signaling pathway were not examined. Using a combination of AhR-based bioassays, we have demonstrated the ability of tire extract to stimulate both AhR DNA binding and AhR-dependent gene expression and confirmed that the responsible chemicals were metabolically labile. The application of CALUX (chemical-activated luciferase gene expression) cell bioassay-driven toxicant identification evaluation not only revealed that tire extract contained a variety of known AhR-active polycyclic aromatic hydrocarbons but also identified 2-methylthiobenzothiazole and 2-mercaptobenzothiazole as AhR agonists. Analysis of a structurally diverse series of benzothiazoles identified many that could directly stimulate AhR DNA binding and transiently activate the AhR signaling pathway and identified benzothiazoles as a new class of AhR agonists. In addition to these compounds, the relatively high AhR agonist activity of a large number of fractions strongly suggests that tire extract contains a large number of physiochemically diverse AhR agonists whose identities and toxicological/biological significances are unknown. Environ. Toxicol. Chem. 2011; 30:1915–1925. © 2011 SETAC
Effects of four rice paddy herbicides on algal cell viability and the relationship with population recovery
Authors: Nagai Takashi , Ishihara Satoru , Yokoyama Atsushi , Iwafune Takashi 
Published: May 2011

Abstract
Paddy herbicides are a high-risk concern for aquatic plants, including algae, because they easily flow out from paddy fields into rivers, with toxic effects. The effect on algal population dynamics, including population recovery after timed exposure, must be assessed. Therefore, we demonstrated concentration–response relationships of four paddy herbicides for algal growth inhibition and mortality, and the relationship between the effect on algal cell viability and population recovery following exposure. We used SYTOX Green dye assay and flow cytometry to assess cell viability of the alga Pseudokirchneriella subcapitata. Live cells could be clearly distinguished from dead cells during herbicide exposure. Our results showed that pretilachlor and quinoclamine had both algicidal and algistatic effects, whereas bensulfuron-methyl only had an algistatic effect, and pentoxazone only had an algicidal effect. Then, a population recovery test following a 72-h exposure was conducted. The algal population recovered in all tests, but the periods required for recovery differed among exposure concentrations and herbicides. The periods required for recovery were inconsistent with the dead cell ratio at the beginning of the recovery test; that is, population recovery could not be described only by cell viability. Consequently, the temporal effect of herbicides and subsequent recovery of the algal population could be described not only by the toxicity characteristics but also by toxicokinetics, such as rate of uptake, transport to the target site, and elimination of the substance from algal cells. Environ. Toxicol. Chem. 2011; 30:1898–1905. © 2011 SETAC
Effects of cyclic changes in pH and salinity on metals release from sediments
Authors: Hong Yong Seok , Kinney Kerry A , Reible Danny D 
Published: May 2011

Abstract
The effects of dynamic changes in pH and salinity on metal speciation and release are investigated with sediments posed in a simulated estuarine environment. The release of Zn, Cd, Mn, and Fe was studied using sediment from the Anacostia River (Washington, DC, USA) spiked with freshly precipitated amorphous cadmium sulfide to increase Cd content. The sediment was exposed to salt water (high pH, ionic strength) and freshwater (neutral pH, minimal ionic strength) continuously and alternately (to mimic tidal changes) in small microcosms over 100 d. At the conclusion of the experiments, the vertical profiles of acid volatile sulfide (AVS) and simultaneously extracted metals (SEM) as well as porewater metals and anion concentrations were characterized. Acid volatile sulfide oxidation at the sediment surface led to a commensurate increase in dissolved metal species and metal release that was strongly dependent on the changes in the overlying water characteristics. Total Cd release was substantially higher during exposure to salt water, although, as a result of complexation, predicted dissolved Cd2+ concentration in the overlying water was higher during exposure to freshwater. Total Zn release was little changed during exposure to salt water and freshwater, although the predicted dissolved Zn2+ concentration was much higher during freshwater exposures. No significant iron was released because of the rapid oxidation of ferrous iron (Fe2+) in aerobic surficial sediments and overlying water. The present study suggests that cyclic changes in pH and salinity in the overlying water can dramatically influence metal release from estuarine sediments. Environ. Toxicol. Chem. 2011; 30:1775–1784. © 2011 SETAC
An estuarine mudsnail in situ toxicity assay based on postexposure feeding
Authors: Krell Bonny , Moreira-Santos Matilde , Ribeiro Rui 
Published: May 2011

Abstract
In situ assays provide more realistic exposure scenarios than laboratory assays, which is particularly pertinent for estuaries because exposure conditions are difficult to simulate. Traditionally, sublethal toxicity testing endpoints, such as growth, emergence, and reproduction, imply time-delayed extrapolations from individuals to populations, communities, and ecosystems. Sublethal responses mechanistically linked to ecosystem functions have been largely neglected. Feeding is an unequivocal ecologically meaningful response because its impairment has direct and immediate effects on ecosystems, by hampering key functions such as organic matter decomposition, long before its effects at the individual level have consequences at successively higher levels of biological organization. The ultimate goal of the present study was to widen the range of ecosystem functions for estuarine quality assessments. Specifically, a short-term in situ assay based on the postexposure feeding of the mudsnail Hydrobia ulvae is presented. Methodologies to quantify precisely postexposure egestion as a surrogate of feeding were achieved. A multiple regression model from laboratory experiments was successfully applied to an in situ assay at reference (Mira River) and contaminated Portuguese estuaries (Sado River) for predicting reference results and allowing unraveling confounding factors during exposure (temperature, salinity, sediment grain size). Sensitivity comparisons of postexposure feeding with survival and growth, after Cu exposure, were carried out and used for a first preliminary appraisal of the relative consequences of ecosystem-level immediate effects. Environ. Toxicol. Chem. 2011; 30:1935–1942. © 2011 SETAC
Interaction of electrical stimulation and voluntary hand movement in SII and the cerebellum during simulated therapeutic functional electrical stimulation in healthy adults
Authors: Iftime‐Nielsen Simona Denisia , Christensen Mark Schram , Vingborg Rune Jersin , Sinkjær Thomas , Roepstorff Andreas , Grey Michael James 
Published: May 2011

AbstractThe therapeutic application of functional electrical stimulation (FES) has shown promising clinical results in the rehabilitation of post‐stroke hemiplegia. It appears that the effect is optimal when the patterned electrical stimulation is used in close synchrony with voluntary movement, although the neural mechanisms that underlie the clinical successes reported with therapeutic FES are unknown. One possibility is that therapeutic FES takes advantage of the sensory consequences of an internal model. Here, we investigate fMRI cortical activity when FES is combined with voluntary effort (FESVOL) and we compare this activity to that produced when FES and voluntary activity (VOL) are performed alone. FESVOL revealed greater cerebellar activity compared with FES alone and reduced activity bilaterally in secondary somatosensory areas (SII) compared with VOL alone. Reduced activity was also observed for FESVOL compared with FES alone in the angular gyrus, middle frontal gyrus and inferior frontal gyrus. These findings indicate that during the VOL condition the cerebellum predicts the sensory consequences of the movement and this reduces the subsequent activation in SII. The decreased SII activity may reflect a better match between the internal model and the actual sensory feedback. The greater cerebellar activity coupled with reduced angular gyrus activity in FESVOL compared with FES suggests that the cortex may interpret sensory information during the FES condition as an error‐like signal due to the lack of a voluntary component in the movement. Hum Brain Mapp, 2012. © 2011 Wiley Periodicals, Inc.
The Less BOLD, the Wiser: Support for the latent resource hypothesis after traumatic brain injury
Authors: Medaglia John D. , Chiou Kathy S. , Slocomb Julia , Fitzpatrick Neal M. , Wardecker Britney M. , Ramanathan Deepa , Vesek Jeffrey , Good David C. , Hillary Frank G. 
Published: May 2011

AbstractPrevious studies of the BOLD response in the injured brain have revealed neural recruitment relative to controls during working memory tasks in several brain regions, most consistently the right prefrontal cortex and anterior cingulate cortices. We previously proposed that the recruitment observed in this literature represents auxiliary support resources, and that recruitment of PFC is not abnormal or injury specific and should reduce as novelty and challenge decrease. The current study directly tests this hypothesis in the context of practice of a working memory task. It was hypothesized that individuals with brain injury would demonstrate recruitment of previously indicated regions, behavioral improvement following task practice, and a reduction in the BOLD signal in recruited regions after practice. Individuals with traumatic brain injury and healthy controls performed the n‐back during fMRI acquisition, practiced each task out of the scanner, and returned to the scanner for additional fMRI n‐back acquisition. Statistical parametric maps demonstrated a number of regions of recruitment in the 1‐back in individuals with brain injury and a number of corresponding regions of reduced activation in individuals with brain injury following practice in both the 1‐back and 2‐back. Regions of interest demonstrated reduced activation following practice, including the anterior cingulate and right prefrontal cortices. Individuals with brain injury demonstrated modest behavioral improvements following practice. These findings suggest that neural recruitment in brain injury does not represent reorganization but a natural extension of latent mechanisms that engage transiently and are contingent upon cerebral challenge. Hum Brain Mapp, 2012. © 2011 Wiley Periodicals, Inc.
The MP2‐F12 method in the TURBOMOLE program package
Authors: Bachorz Rafał A. , Bischoff Florian A. , Glöß Andreas , Hättig Christof , Höfener Sebastian , Klopper Wim , Tew David P. 
Published: May 2011

AbstractA detailed description of the explicitly correlated second‐order Møller–Plesset perturbation theory (MP2‐F12) method, as implemented in the TURBOMOLE program package, is presented. The TURBOMOLE implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states of open‐ and closed‐shell species, using unrestricted as well as restricted (open‐shell) Hartree–Fock reference determinants. Various methodological choices and approximations are discussed. The performance of the TURBOMOLE implementation is illustrated by example calculations of the molecules leflunomide, prednisone, methotrexate, ethylenedioxytetrafulvalene, and a cluster model for the adsorption of methanol on the zeolite H‐ZSM‐5. Various basis sets are used, including the correlation‐consistent basis sets specially optimized for explicitly correlated calculations (cc‐pVXZ‐F12). © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011
Receptor‐attached amphiphilic terpolymer for selective drug recognition in aqueous solutions
Authors: Loizidou Eriketi Z. , Sun Lifang , Zeinalipour‐Yazdi Constantinos 
Published: May 2011

AbstractIn the present work, a combination of binding studies and molecular docking were employed to demonstrate drug encapsulation and host–guest chemistry in self‐assembled micelles consisting of amphiphilic terpolymers. The terpolymer is composed of poly(3‐sulfopropyl methacrylate), as the hydrophilic component, poly(n‐dodecyl acrylate), as the hydrophobic component and poly(barbiturate receptor), as the component for drug recognition. The combined approach was tested on four model compounds from the family of barbiturates, phenobarbital, mephobarbital, secobarbital, and thiopental, chosen based on their differential hydrogen bonding capabilities. Drug encapsulation and hydrogen‐bonding based recognition within the micellar core of the receptor–terpolymer was demonstrated by micellar electrokinetic chromatography. The resulting trends in the binding affinity of the barbiturates to the receptor–terpolymer, were correlated to the trends obtained from computational docking simulations. This receptor‐modified polymeric micelle is intended to serve as a model for the design of novel, versatile, and highly selective molecular scaffolds that will provide suitable environment for host–guest chemistry and act as simplified mimics to more complex biological systems. Copyright © 2011 John Wiley & Sons, Ltd.