bluuebunny/crossref_metadata_2025_split huggingface dataset:
Docking-based three-dimensional quantitative structure–activity relationship (3D-QSAR) predicts binding affinities to aryl hydrocarbon receptor for polychlorinated dibenzodioxins, dibenzofurans, and biphenyls
Authors: Yuan Jintao , Pu Yuepu , Yin Lihong 
Published: February 2013

Abstract

Polychlorinated dibenzodioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), and polychlorinated biphenyls (PCBs) cause toxic effects after binding to an intracellular cytosolic receptor called the aryl hydrocarbon receptor (AhR). Thymic atrophy, weight loss, immunotoxicity, acute lethality, and induction of cytochrome P4501A1 have all been correlated with the binding affinity to AhR. To study the key molecular features for determining binding affinity to AhR, a homology model of AhR ligand-binding domains was developed, a molecular docking approach was employed to obtain docking-based conformations of all molecules in the whole set, and 3-dimensional quantitative structure–activity relationship (3D-QSAR) methodology, namely, comparative molecular field analysis (CoMFA), was applied. A partial least square analysis was performed, and QSAR models were generated for a training set of 59 compounds. The generated QSAR model showed good internal and external statistical reliability, and in a comparison with other reported CoMFA models using different alignment methods, the docking-based CoMFA model showed some advantages. Environ Toxicol Chem 2013;32:1453–1458. © 2013 SETAC
Bioavailability-based chronic toxicity measurements of permethrin to Chironomus dilutus
Authors: Du Juan , Pang Junxiao , You Jing 
Published: February 2013

ABSTRACT

Compared with acute toxicity, chronic exposures to low levels of contaminants are more environmentally relevant, but fewer data are available. In the present study, sediment toxicity of the pyrethoid permethrin to Chironomus dilutus was determined. The whole-life-cycle toxicity testing was conducted with the endpoints covering survival, growth, emergence, and reproduction. Permethrin caused 50% lethality in C. dilutus at 1.83 ± 1.13 µg/g organic carbon (OC) and 1.20 ± 0.55 µg/g OC after exposures of 20 d (before pupation) and 58 d (the end of the testing), respectively. The 5% and median effect concentrations (EC5 and EC50) represented the marginal and toxic levels of the sublethal effects, respectively, and effect data were all normalized to the controls before Probit analysis. The EC5s for growth, emergence, and reproduction were 0.034 ± 0.006 µg/g OC, 0.016 ± 0.008 µg/g OC, and 0.009 ± 0.008 µg/g OC, respectively; the respective EC50s were 1.09 ± 0.56 µg/g OC, 0.838 ± 0.077 µg/g OC, and 0.039 ± 0.105 µg/g OC. In addition, a 24-h Tenax extraction was employed to better assess permethrin bioavailability. Ultimately, response spectra with a series of endpoints were developed for permethrin using either OC-normalized bulk sediment concentrations or bioavailability-based Tenax extractable concentrations as the dose metric. The development of bioavailability-based chronic toxicity endpoints for sediment-associated permethrin would provide valuable benchmarks for evaluating ecological risk of this contaminant and contributing to improve sediment management policies. Environ Toxicol Chem 2013;32:1403–1411. © 2013 SETAC
Multiple lines of evidence risk assessment of american robins exposed to polychlorinated dibenzofurans (PCDFS) and polychlorinated dibenzo-P-dioxins (PCDDS) in the tittabawassee river floodplain, Midland, Michigan, Usa
Authors: Tazelaar Dustin L. , Fredricks Timothy B. , Seston Rita M. , Coefield Sarah J. , Bradley Patrick W. , Roark Shaun A. , Kay Denise P. , Newsted John L. , Giesy John P. , Bursian Steven J. , Zwiernik Matthew J. 
Published: February 2013

Abstract

Concentrations of polychlorinated dibenzofurans (PCDFs) and polychlorinated dibenzo-p-dioxins (PCDDs) in Tittabawassee River floodplain soils and biota downstream of Midland, Michigan, USA, are greater than regional background concentrations. From 2005 to 2008, a multiple lines of evidence approach was utilized to evaluate the potential for effects of PCDD/DFs on American robins (Turdus migratorius) breeding in the floodplains. A dietary-based assessment indicated there was potential for adverse effects for American robins predicted to have the greatest exposures. Conversely, a tissue-based risk assessment based on site-specific PCDD/DF concentrations in American robin eggs indicated minimal potential for adverse effects. An assessment based on reproductive endpoints indicated that measures of hatch success in study areas were significantly less than those of reference areas. However, there was no dose-response relationship between that endpoint and concentrations of PCDD/DF. Although dietary-based exposure and reproductive endpoint assessments predicted potential for adverse effects to resident American robins, the tissue-based assessment indicates minimal to no potential for adverse effects, which is reinforced by the fact the response was not dose related. It is likely that the dietary assessment is overly conservative given the inherent uncertainties of estimating dietary exposure relative to direct tissue-based assessment measures. Based on the available data, it can be concluded that exposure to PCDD/DFs in the Tittabawassee River floodplain would not likely result in adverse population-level effects to American robins. Environ Toxicol Chem 2013;32:1304–1316. © 2013 SETAC
Air–plant exchange of brominated flame retardants at a rural site: Influencing factor, interspecies difference, and forest scavenging
Authors: Tian Mi , Chen She-Jun , Luo Yong , Wang Jing , Zhu Zhi-Cheng , Luo Xiao-Jun , Mai Bi-Xian 
Published: February 2013

Abstract

Brominated flame retardants (BFRs) in eucalyptus leaves and pine needles from a rural site in southern China were measured to investigate the air–plant exchange. Mean concentrations of BFRs were higher in pine needles (79.8 ng/g dry wt) than in eucalyptus leaves (74.5 ng/g), whereas an inverse result was found for the leaf surface particles, with mean concentrations of 3490 ng/g and 5718 ng/g, respectively. For most of the BFRs, the correlations between their concentrations in plants and those in the vapor phase, atmospheric particles, leaf surface particles, and the environmental variables (temperature, wind speed, and relative humidity) at this site were in contrast to the results the authors observed at an electronic waste site previously, indicating that ambient air level plays a vital role in the relationships. The interspecies difference in the BFR profiles and the correlations above implied that pine needles likely have more advantages for uptake of BFRs from gaseous deposition than eucalyptus leaves, for which particle-bound deposition is more important. Like the electronic waste site, the leaf scavenging ratios of BFRs were also controlled by their octanol–air partition coefficient. It was estimated that approximately 154 kg of BFRs in the atmosphere are scavenged annually by forest in this region, which was 1.7 times larger than that via atmospheric deposition to nonforest ground. Environ Toxicol Chem 2013;32:1248–1253. © 2013 SETAC
SILAGE MAIZE GROWTH SIMULATION USING PILOTE AND CROPSYST MODEL
Authors: Bouazzama B. , Mailhol J. C. , Xanthoulis D. , Bouaziz A. , Ruelle P. , Belhouchette H. 
Published: February 2013

ABSTRACTModels simulating the effects of water stress on crop growth can be valuable tools for improving water management. PILOTE, an operative crop model, and CropSyst, a more sophisticated one, are compared on the basis of the simulation of silage maize (Zea maize L.) growth for 2 years (2009–2010) under different water supply regimes in the semi‐arid climate of Tadla (Morocco). Both based on Beer's law via the intercepted potential active radiation (IPAR) regarding dry matter accumulation, the models differ in the level of complexity describing crop development, biomass growth, root water uptake principle and consequently, in the number of input parameters. The models were calibrated on an unstressed irrigation treatment in 2009, and were validated on other stressed and unstressed treatments in 2009 and 2010. Although PILOTE required fewer input parameters and data than CropSyst, it performed similarly and often better when simulating both biomass and soil water balance. Therefore, for water management purposes only, the use of a simpler model such as PILOTE can be recommended. Copyright © 2013 John Wiley & Sons, Ltd.
MODELLING IRRIGATED WHEAT PRODUCTION USING THE FAO AQUACROP MODEL IN WEST BENGAL, INDIA, FOR SUSTAINABLE AGRICULTURE
Authors: Singh Ajai , Saha Sankar , Mondal Sanchita 
Published: February 2013

ABSTRACTThe AquaCrop model clarifies the effects of water on crop yield and is a useful tool for improving farm‐level water management and optimizing water use efficiency. AquaCrop is a water‐driven simulation model that requires a relatively low number of parameters and input data to simulate the yield response to water of most of the major field and vegetable crops cultivated worldwide. Although the model is simple, it pays particular attention to the fundamental processes involved in crop productivity and in the responses to water, from a physiological and agronomic perspective. Good agreement was obtained by AquaCrop in simulating wheat yields under full irrigation. The experiment was conducted with 10 varieties (DBW 17, RAJ 4120, PBW 621, K 0307, HD 2733, HD 2687, CBW 38, DBW 39, HD 2985 and PBW 343) of wheat during 2008–2009 and 2009–2010 at the farm of Uttar Banga Krishi Viswavidyalaya at Majhian located in Dakshin Dinajpur District of West Bengal, India, during December to April, and growth stages and production were simulated using the AquaCrop model for the best variety. The model simulated wheat yield as 4.16 t ha−1as compared to the actual yield of 4.10 t ha−1 in the year 2008–2009. The model was validated in 2009–2010 for simulating wheat yield and performance of the model was quite satisfactory. The model simulated 4.01 t ha−1 as compared to the actual yield of 3.90 t ha−1. The model did not perform very well for the validation period. The simplicity of AquaCrop in its required minimum input data, which are readily available or can easily be collected, makes it user‐friendly. It is also a very useful model for scenario simulations and for planning purposes to be used by economists, water administrators and managers working in West Bengal, India. Copyright © 2013 John Wiley & Sons, Ltd.
Combined use of fluorescence cystoscopy and cross‐polarization OCT for diagnosis of bladder cancer and correlation with immunohistochemical markers
Authors: Gladkova Natalia , Kiseleva Elena , Streltsova Olga , Prodanets Natalia , Snopova Ludmila , Karabut Maria , Gubarkova Ekaterina , Zagaynova Elena 
Published: February 2013

AbstractThe combined use of fluorescence cystoscopy and cross‐polarization optical coherence tomography (CP OCT) with quantitative estimation of the OCT signal was assessed in 92 bladder zones. It demonstrated the diagnostic accuracy in detecting superficial bladder cancer of 93.6%, sensitivity 96.4%, specificity 92.1%, positive predictive value 87% and negative predictive value 97.9%. Quantitative estimation of OCT signal standard deviation in cross‐polarization (CP OCT SD index) makes the visual criteria of CP OCT image assessment more objective. The level of CP OCT SD index for diagnosing superficial bladder cancer, including cancer in situ, was 4.32 dB and lower. When tumor is located on a postoperative scar, CP OCT SD index may be higher than the threshold level of 4.32 dB due to strong scattering and depolarization in scar fibrous tissue. A high inverse correlation was found between CP OCT SD index and the level expressed by p63, Ki‐67, p53, CD44v6 markers. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Market Competition and the Use of Performance Measures in Chinese Firms
Authors: Zhang Chuan , Pan Fei , Lin Thomas W. 
Published: February 2013

AbstractThis article shows that use of new performance measures by Chinese firms is a key to maintaining competitive advantage. As competition intensifies, merely cutting price and reducing cost is not neces‐sarily a good strategy: Chinese firms need to use an appropriate mix of relevant financial and nonfinancial measures. © 2013 Wiley Periodicals, Inc.
Grand challenges in quantum‐classical modeling of molecule–surface interactions
Authors: Herbers Claudia R. , Li Chunli , van der Vegt Nico F. A. 
Published: February 2013

AbstractA detailed understanding of the adsorption of small molecules or macromolecules to a materials surface is of importance, for example, in the context of material and biomaterial research. Classical atomistic simulations in principle provide microscopic insight in the complex entropic and enthalpic interplay at the interface. However, an application of classical atomistic simulation techniques to such interface systems is a nontrivial problem, mostly because commonly used force fields cannot be straightforwardly applied, as they are usually developed to reproduce bulk properties of either solids or liquids but not the interfacial region between two phases. Therefore, a dual‐scale modeling approach has often been the method of choice in the past, in which the classical force field is parameterized such that quantum chemical information on near‐surface conformations and adsorption energies is reproduced by the classical force field. We will discuss in this review the current state‐of‐the‐art of quantum‐classical modeling of molecule–surface interactions and outline the major challenges in this field. In this context, we will, among other things, lay emphasis on discussing ways to obtain representable force fields and propose systematic and system‐independent strategies to optimize the quantum‐classical fitting procedure. © 2013 Wiley Periodicals, Inc.
Desiccation Resistance in Embryos of the Killifish, Fundulus heteroclitus: Single Embryo Measurements
Authors: CHUAYPANANG SIRILAK , KIDDER GEORGE W. , PRESTON ROBERT L. 
Published: February 2013

ABSTRACTNorthern killifish, Fundulus heteroclitus macrolepidotus, spawn in estuaries at high tides. Embryos may be stranded in air at stream margins as the water recedes. These aerially incubated embryos are exposed to desiccation stress and may survive and develop normally to hatching at ∼14 days post‐fertilization (dpf). We developed a technique to quantitatively measure the kinetics of water loss at various developmental stages from single embryos in controlled relative humidities (RHs). Embryos were able to tolerate short periods (2 hr) of severe desiccation and survive to hatching. Mid‐stage (7 dpf) embryos showed the highest degree of desiccation tolerance compared to early‐stage (2 dpf) and late‐stage (14 dpf) embryos. We classified the patterns of water loss into four phases, the perivitelline space (PVS) phase, the resistance phase, the desiccation phase, and the equilibration phase. In the PVS phase, water loss was rapid at all developmental stages and all RHs (∼25% of total embryo weight). The water loss rate was slower during the resistance phase. It decreased as RH increased and length of this phase was longer in mid‐stage than in early‐ and late‐stage embryos. The water loss rate and length of the desiccation phase also depended on RH. These data support the hypothesis that low permeability embryonic compartment surface membranes retard water loss significantly and promote prolonged survival of these embryos during desiccation. We also show this mechanism cannot completely account for the survival of severely desiccated embryos (especially in 23% RH) and that there must also be complementary cellular responses. J. Exp. Zool. 319A:179–201, 2013. © 2013 Wiley Periodicals, Inc.
Investigative Decision Making: Missing People and Sexual Offences, Crossroads to an Uncertain Future
Authors: Alys L. , Massey K. , Tong S. 
Published: February 2013

AbstractIn recent years, detective competence and particularly investigative decision making have been subject to serious criticism and a number of high‐profile reviews. Concerns around investigative competence do not just focus around decisions made on the ground but police attitudes to certain crimes. This paper examines police decision making in the context of missing people and sexual violence and identifies challenges in the development of investigative competence in the context of police budget cuts and substantial reform. Copyright © 2013 John Wiley & Sons, Ltd.
The State of Leadership Studies
Authors: Perruci Gama , McManus Robert M. 
Published: February 2013

AbstractThis article begins a symposium in the Journal of Leadership Studies on the subject of a formal review process for academic programs in leadership studies. The authors argue that such a process would be a way for the field to achieve more legitimacy in higher education, establish itself as a discipline, and delineate parameters of its intellectual distinctiveness. In so doing, the authors present a brief history of the development of leadership studies literature, a central question to theory building and program development, and common goals pursued by academic programs in leadership studies. Finally, the authors call for the development of standards that can help leadership programs expand their curricular and cocurricular initiatives to reflect the intellectual maturity of the field.
Assessment Adrift: Review of the Current State of Assessment of Academically Based Leadership Education Programs
Authors: Goertzen Brent J. 
Published: February 2013

AbstractAssessment is a growing priority among the academy and also appears to be of increasing interest among academic‐based leadership education programs. This article offers a brief history of assessment within higher education as well as an overview of the current state of assessment in the context of academic‐based leadership education programs. While there are numerous studies reporting on assignment‐ and course‐level assessment activities, comparatively limited literature addresses program‐level assessment. It is the author's assertion that we must raise the level of conversation within our emerging discipline to identify effective best practices.
Favored isolation and rapid identification of the astaxanthin‐producing yeast Xanthophyllomyces dendrorhous(Phaffia rhodozyma) from environmental samples
Authors: Tognetti Celia , Moliné Martín , van Broock María , Libkind Diego 
Published: February 2013

AbstractXanthophyllomyces dendrorhous (Phaffia rhodozyma) yeasts are biotechnologically exploited as a natural source of astaxanthin for aquaculture. Based on results of recent studies, it has become clear that this species possesses a greater genetic variability generating the necessity to uncover it and assess its potential for the astaxanthin industry. However, difficulties for the isolation of the X. dendrorhous hinder extensive environmental surveys which need to be carried out to better understand the habitat, distribution and genetic diversity of this species. We extensively searched for distinctive physiological traits of X. dendrorhours by testing phenotypic properties simultaneously with a panel of common sympatric fungi. As a result we obtained a new and innovative strategy for improving X. dendrorhous recovery rate and identification from environmental samples. This strategy involved the use of trehalose‐based media, and a rapid X. dendrorhous identification method based on the simultaneous spectrophotometric detection of astaxanthin and UV‐absorbing compounds (mycosporines). The proposed procedures proved effective in field trials conducted in natural environments of Patagonia (Argentina) and thus represent an important tool for the discovery of new astaxanthin‐producing strains of X. dendrorhous useful for the aquaculture industry.
Serum cartilage oligomeric matrix protein (COMP) in knee osteoarthritis: A novel diagnostic and prognostic biomarker
Authors: Verma Priyanka , Dalal Krishna 
Published: February 2013

ABSTRACTA case–control study was conducted to estimate the association of cartilage oligomeric matrix protein (COMP) with knee osteoarthritis (OA) and to examine the potential utility of COMP as a diagnostic and prognostic biomarker in early knee OA. The COMP levels were estimated in the blood sera of 150 subjects belonging to study group (n = 100) and control one (n = 50). Patients with confirmed clinical isolated knee OA diagnosed through American College of Rheumatology criteria were included and were without any other cause of knee pain. ELISA was used to determine the levels of COMP, interleukin‐1β (IL‐1β) and tumor necrosis factor‐α (TNF‐α). The median (range) serum COMP levels were observed to be 1117.21 ng/ml (125.03–4209.75 ng/ml) in OA patients and 338.62 ng/ml (118–589 ng/ml) in control subjects with p < 0.001. The COMP levels of study group were negatively correlated (correlation factor −0.88) with disease duration and positively correlated with age, BMI, pain score and IL‐1β with correlation factors 0.86, 0.63, 0.76, and 0.79, respectively with p < 0.001. Gender differentiation was found in study group with 52% higher COMP level in males as compared to that of females. There was no significant correlation of COMP levels with radiological grading, erythrocyte sedimentation rate (ESR), hemoglobin (Hb), and TNF‐α. The serum COMP levels may be used as a diagnostic OA marker along with prognostic value in determining the patients at risk of rapidly progressing this debilitating joint disease. The serum COMP level remains significantly high in first 3 years of disease duration. © 2013 Orthopaedic Research Society Published by Wiley Periodicals, Inc. J Orthop Res 31:999–1006, 2013
Population ecology of polar bears in Davis Strait, Canada and Greenland
Authors: Peacock Elizabeth , Taylor Mitchell K. , Laake Jeffrey , Stirling Ian 
Published: February 2013

AbstractUntil recently, the sea ice habitat of polar bears was understood to be variable, but environmental variability was considered to be cyclic or random, rather than progressive. Harvested populations were believed to be at levels where density effects were considered not significant. However, because we now understand that polar bear demography can also be influenced by progressive change in the environment, and some populations have increased to greater densities than historically lower numbers, a broader suite of factors should be considered in demographic studies and management. We analyzed 35 years of capture and harvest data from the polar bear (Ursus maritimus) subpopulation in Davis Strait, including data from a new study (2005–2007), to quantify its current demography. We estimated the population size in 2007 to be 2,158 ± 180 (SE), a likely increase from the 1970s. We detected variation in survival, reproductive rates, and age‐structure of polar bears from geographic sub‐regions. Survival and reproduction of bears in southern Davis Strait was greater than in the north and tied to a concurrent dramatic increase in breeding harp seals (Pagophilus groenlandicus) in Labrador. The most supported survival models contained geographic and temporal variables. Harp seal abundance was significantly related to polar bear survival. Our estimates of declining harvest recovery rate, and increasing total survival, suggest that the rate of harvest declined over time. Low recruitment rates, average adult survival rates, and high population density, in an environment of high prey density, but deteriorating and variable ice conditions, currently characterize the Davis Strait polar bears. Low reproductive rates may reflect negative effects of greater densities or worsening ice conditions. © 2013 The Wildlife Society.