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Sample records for model toxicants electronic

  1. Electron Beam Treatment of Toxic Chemicals

    International Nuclear Information System (INIS)

    Jung, In Ha; Lee, Myun Joo; Lee, Oh Mi; Kim, Tae Hoon

    2011-01-01

    Polychlorinated biphenyls (PCBs) were commercially produced from 1920s as complex mixtures containing multiple isomers for a variety of applications. They are very toxic, chemically stable and resist microbial, photochemical, chemical, and thermal degradation. The public, legal, and scientific concerns about PCBs arose from research indicating they were environmental contaminants that had a potential to adversely impact the environment, and, therefore, were undesirable as commercial products. Eventually, most producers reduced or stopped production of PCBs in the 1970s. Stockholm convention on POPs (Persistent Organic Pollutants), which was effective on May 2004 and 151 nations including Korea were joined on June 2005, asked to dispose of PCBs by 2028 with environmental friendly methods. Korean government also has declared to perform by 2015. According to the Environmental law of Korea, over 2 ppm of PCBs has to be decomposed by legal methods of incineration and thermal destruction. But those are inapplicable owing to the environmental groups. KAERI(Korea Atomic Energy Research Institute) has recently developed a remarkable technology for radiation treatment of toxic chemicals including chlorides using an electron beam accelerator

  2. Estimation of oil toxicity using an additive toxicity model

    International Nuclear Information System (INIS)

    French, D.

    2000-01-01

    The impacts to aquatic organisms resulting from acute exposure to aromatic mixtures released from oil spills can be modeled using a newly developed toxicity model. This paper presented a summary of the model development for the toxicity of monoaromatic and polycyclic aromatic hydrocarbon mixtures. This is normally difficult to quantify because oils are mixtures of a variety of hydrocarbons with different toxicities and environmental fates. Also, aromatic hydrocarbons are volatile, making it difficult to expose organism to constant concentrations in bioassay tests. This newly developed and validated model corrects toxicity for time and temperature of exposure. In addition, it estimates the toxicity of each aromatic in the oil-derived mixture. The toxicity of the mixture can be estimated by the weighted sum of the toxicities of the individual compounds. Acute toxicity is estimated as LC50 (lethal concentration to 50 per cent of exposed organisms). Sublethal effects levels are estimated from LC50s. The model was verified with available oil bioassay data. It was concluded that oil toxicity is a function of the aromatic content and composition in the oil as well as the fate and partitioning of those components in the environment. 81 refs., 19 tabs., 1 fig

  3. Salicylate toxicity model of tinnitus

    Science.gov (United States)

    Stolzberg, Daniel; Salvi, Richard J.; Allman, Brian L.

    2012-01-01

    Salicylate, the active component of the common drug aspirin, has mild analgesic, antipyretic, and anti-inflammatory effects at moderate doses. At higher doses, however, salicylate temporarily induces moderate hearing loss and the perception of a high-pitch ringing in humans and animals. This phantom perception of sound known as tinnitus is qualitatively similar to the persistent subjective tinnitus induced by high-level noise exposure, ototoxic drugs, or aging, which affects ∼14% of the general population. For over a quarter century, auditory scientists have used the salicylate toxicity model to investigate candidate biochemical and neurophysiological mechanisms underlying phantom sound perception. In this review, we summarize some of the intriguing biochemical and physiological effects associated with salicylate-induced tinnitus, some of which occur in the periphery and others in the central nervous system. The relevance and general utility of the salicylate toxicity model in understanding phantom sound perception in general are discussed. PMID:22557950

  4. Salicylate toxicity model of tinnitus

    Directory of Open Access Journals (Sweden)

    Daniel eStolzberg

    2012-04-01

    Full Text Available Salicylate, the active component of the common drug aspirin, has mild analgesic, antipyretic, and anti-inflammatory effects at moderate doses. At higher doses, however, salicylate temporarily induces moderate hearing loss and the perception of a high-pitch ringing in humans and animals. This phantom perception of sound known as tinnitus is qualitatively similar to the persistent subjective tinnitus induced by high-level noise exposure, ototoxic drugs or aging which affects ~14% of the general population. For over a quarter century, auditory scientists have used the salicylate toxicity model to investigate candidate biochemical and neurophysiological mechanisms underlying phantom sound perception. In this review, we summarize some of the intriguing biochemical and physiological effects associated with salicylate-induced tinnitus, some of which occur in the periphery and others in the central nervous system. The relevance and general utility of the salicylate toxicity model in understanding phantom sound perception in general are discussed.

  5. Stationary Electron Atomic Model

    Science.gov (United States)

    Pressler, David E.

    1998-04-01

    I will present a novel theory concerning the position and nature of the electron inside the atom. This new concept is consistant with present experimental evidence and adheres strictly to the valence-shell electron-pair repulsion (VSEPR) model presently used in chemistry for predicting the shapes of molecules and ions. In addition, I will discuss the atomic model concept as being a true harmonic oscillator, periodic motion at resonant frequency which produces radiation at discrete frequencies or line spectra is possible because the electron is under the action of two restoring forces, electrostatic attraction and superconducting respulsion of the electron's magnetic field by the nucleus.

  6. Modeling Aquatic Toxicity through Chromatographic Systems.

    Science.gov (United States)

    Fernández-Pumarega, Alejandro; Amézqueta, Susana; Farré, Sandra; Muñoz-Pascual, Laura; Abraham, Michael H; Fuguet, Elisabet; Rosés, Martí

    2017-08-01

    Environmental risk assessment requires information about the toxicity of the growing number of chemical products coming from different origins that can contaminate water and become toxicants to aquatic species or other living beings via the trophic chain. Direct toxicity measurements using sensitive aquatic species can be carried out but they may become expensive and ethically questionable. Literature refers to the use of chromatographic measurements that correlate to the toxic effect of a compound over a specific aquatic species as an alternative to get toxicity information. In this work, we have studied the similarity in the response of the toxicity to different species and we have selected eight representative aquatic species (including tadpoles, fish, water fleas, protozoan, and bacteria) with known nonspecific toxicity to chemical substances. Next, we have selected four chromatographic systems offering good perspectives for surrogation of the eight selected aquatic systems, and thus prediction of toxicity from the chromatographic measurement. Then toxicity has been correlated to the chromatographic retention factor. Satisfactory correlation results have been obtained to emulate toxicity in five of the selected aquatic species through some of the chromatographic systems. Other aquatic species with similar characteristics to these five representative ones could also be emulated by using the same chromatographic systems. The final aim of this study is to model chemical products toxicity to aquatic species by means of chromatographic systems to reduce in vivo testing.

  7. Electron beam treatment of toxic volatile organic compounds and dioxins

    International Nuclear Information System (INIS)

    Kojima, Takuji

    2006-01-01

    Considerations of wastes based on the reduction, reuse and recycle in daily life are primary measures to conserve our environment, but the control technology is necessary to support these measures. The electron beam (EB) process is promising as an advanced purification process having advantages such as a quick treatment of big volume gas, applicability even for very low concentration pollutants as the further purification at the downstream of existing process, and decomposition of pollutants into non-toxic substances by one process. The EB technology has been developed for treatment of toxic volatile organic compounds (VOCs) in ventilation gas and dioxins in solid waste incineration flue gas. (author)

  8. Predictive Model of Systemic Toxicity (SOT)

    Science.gov (United States)

    In an effort to ensure chemical safety in light of regulatory advances away from reliance on animal testing, USEPA and L’Oréal have collaborated to develop a quantitative systemic toxicity prediction model. Prediction of human systemic toxicity has proved difficult and remains a ...

  9. Modeling Respiratory Toxicity of Authentic Lunar Dust

    Science.gov (United States)

    Santana, Patricia A.; James, John T.; Lam, Chiu-Wing

    2010-01-01

    The lunar expeditions of the Apollo operations from the 60 s and early 70 s have generated awareness about lunar dust exposures and their implication towards future lunar explorations. Critical analyses on the reports from the Apollo crew members suggest that lunar dust is a mild respiratory and ocular irritant. Currently, NASA s space toxicology group is functioning with the Lunar Airborne Dust Toxicity Assessment Group (LADTAG) and the National Institute for Occupational Safety and Health (NIOSH) to investigate and examine toxic effects to the respiratory system of rats in order to establish permissible exposure levels (PELs) for human exposure to lunar dust. In collaboration with the space toxicology group, LADTAG and NIOSH the goal of the present research is to analyze dose-response curves from rat exposures seven and twenty-eight days after intrapharyngeal instillations, and model the response using BenchMark Dose Software (BMDS) from the Environmental Protection Agency (EPA). Via this analysis, the relative toxicities of three types of Apollo 14 lunar dust samples and two control dust samples, titanium dioxide (TiO2) and quartz will be determined. This will be executed for several toxicity endpoints such as cell counts and biochemical markers in bronchoaveolar lavage fluid (BALF) harvested from the rats.

  10. Sublethal toxicant effects with dynamic energy budget theory: model formulation

    OpenAIRE

    Muller, Erik B.; Nisbet, Roger M.; Berkley, Heather A.

    2009-01-01

    We develop and test a general modeling framework to describe the sublethal effects of pollutants by adding toxicity modules to an established dynamic energy budget (DEB) model. The DEB model describes the rates of energy acquisition and expenditure by individual organisms; the toxicity modules describe how toxicants affect these rates by changing the value of one or more DEB parameters, notably the parameters quantifying the rates of feeding and maintenance. We investigate four toxicity modul...

  11. COMPUTER-BASED PREDICTION OF TOXICITY USING THE ELECTRON-CONFORMATIONAL METHOD. APPLICATION TO FRAGRANCE ALLERGENS AND OTHER ENVIRONMENTAL POLLUTANTS

    Directory of Open Access Journals (Sweden)

    Natalia N. Gorinchoy

    2012-06-01

    Full Text Available The electron-conformational (EC method is employed for the toxicophore (Tph identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity. EC parameters are evaluated on the base of conformational analysis and ab initio electronic structure calculations (including solvent influence. The Tph consists of four sites which in this series of compounds are represented by three carbon and one oxygen atoms, but may be any other atoms that have the same electronic and geometric features within the tolerance limits. The regression model taking into consideration the Tph flexibility, anti-Tph shielding, and influence of out-of-Tph functional groups predicts well the experimental values of toxicity (R2 = 0.93 with a reasonable leaveone- out cross-validation.

  12. Acute toxicity assessment of crude lead-extract from electronic waste ...

    African Journals Online (AJOL)

    Lead, with its toxic emission and pollution, is one of the hazardous chemical components of electronic wastes (e-wastes) rapidly generated in developing countries. This study assessed the environmental health effects of crude lead extracted from e-wastes materials, as determined by its acute toxicity (rat, oral). Diluted ...

  13. Assessing the toxic effects of ethylene glycol ethers using Quantitative Structure Toxicity Relationship models

    International Nuclear Information System (INIS)

    Ruiz, Patricia; Mumtaz, Moiz; Gombar, Vijay

    2011-01-01

    Experimental determination of toxicity profiles consumes a great deal of time, money, and other resources. Consequently, businesses, societies, and regulators strive for reliable alternatives such as Quantitative Structure Toxicity Relationship (QSTR) models to fill gaps in toxicity profiles of compounds of concern to human health. The use of glycol ethers and their health effects have recently attracted the attention of international organizations such as the World Health Organization (WHO). The board members of Concise International Chemical Assessment Documents (CICAD) recently identified inadequate testing as well as gaps in toxicity profiles of ethylene glycol mono-n-alkyl ethers (EGEs). The CICAD board requested the ATSDR Computational Toxicology and Methods Development Laboratory to conduct QSTR assessments of certain specific toxicity endpoints for these chemicals. In order to evaluate the potential health effects of EGEs, CICAD proposed a critical QSTR analysis of the mutagenicity, carcinogenicity, and developmental effects of EGEs and other selected chemicals. We report here results of the application of QSTRs to assess rodent carcinogenicity, mutagenicity, and developmental toxicity of four EGEs: 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, and 2-butoxyethanol and their metabolites. Neither mutagenicity nor carcinogenicity is indicated for the parent compounds, but these compounds are predicted to be developmental toxicants. The predicted toxicity effects were subjected to reverse QSTR (rQSTR) analysis to identify structural attributes that may be the main drivers of the developmental toxicity potential of these compounds.

  14. The Acute Toxicity of Major Ion Salts to Ceriodaphnia dubia. III. Mathematical models for mixture toxicity

    Data.gov (United States)

    U.S. Environmental Protection Agency — This dataset concerns the development of models for describing the acute toxicity of major ions to Ceriodaphnia dubia using data from single salt tests and binary...

  15. Modeling Incoherent Electron Cloud Effects

    International Nuclear Information System (INIS)

    Vay, Jean-Luc; Benedetto, E.; Fischer, W.; Franchetti, G.; Ohmi, K.; Schulte, D.; Sonnad, K.; Tomas, R.; Vay, J.-L.; Zimmermann, F.; Rumolo, G.; Pivi, M.; Raubenheimer, T.

    2007-01-01

    Incoherent electron effects could seriously limit the beam lifetime in proton or ion storage rings, such as LHC, SPS, or RHIC, or blow up the vertical emittance of positron beams, e.g., at the B factories or in linear-collider damping rings. Different approaches to modeling these effects each have their own merits and drawbacks. We describe several simulation codes which simplify the descriptions of the beam-electron interaction and of the accelerator structure in various different ways, and present results for a toy model of the SPS. In addition, we present evidence that for positron beams the interplay of incoherent electron-cloud effects and synchrotron radiation can lead to a significant increase in vertical equilibrium emittance. The magnitude of a few incoherent e+e- scattering processes is also estimated. Options for future code development are reviewed

  16. The acute toxicity of major ion salts to Ceriodaphnia dubia. III. Mathematical models for mixture toxicity.

    Science.gov (United States)

    Erickson, Russell J; Mount, David R; Highland, Terry L; Hockett, J Russell; Hoff, Dale J; Jenson, Correne T; Norberg-King, Teresa J; Peterson, Kira N

    2018-01-01

    Based on previous research on the acute toxicity of major ions (Na + , K + , Ca 2+ , Mg 2+ , Cl - , SO 4 2- , and HCO 3 - /CO 3 2- ) to Ceriodaphnia dubia, a mathematical model was developed for predicting the median lethal concentration (LC50) for any ion mixture, excepting those dominated by K-specific toxicity. One component of the model describes a mechanism of general ion toxicity to which all ions contribute and predicts LC50s as a function of osmolarity and Ca activity. The other component describes Mg/Ca-specific toxicity to apply when such toxicity exceeds the general ion toxicity and predicts LC50s as a function of Mg and Ca activities. This model not only tracks well the observed LC50s from past research used for model development but also successfully predicts LC50s from new toxicity tests on synthetic mixtures of ions emulating chemistries of various ion-enriched effluents and receiving waters. It also performs better than a previously published model for major ion toxicity. Because of the complexities of estimating chemical activities and osmolarity, a simplified model based directly on ion concentrations was also developed and found to provide useful predictions. Environ Toxicol Chem 2018;37:247-259. Published 2017 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America. Published 2017 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.

  17. Review Article: Toxic Effects of Some Reagents Used in Electron ...

    African Journals Online (AJOL)

    Ultrathin sections prepared for electron microscopy and histochemistry are indispensable in cytological, histological and histochemical studies. The paper discusses the various reagents used in these fields of study. Unfortunately, these reagents and chemicals are hazardous to health. There is wisdom in informing the ...

  18. 78 FR 52860 - Electronic Reporting of Toxics Release Inventory Data

    Science.gov (United States)

    2013-08-27

    ... previously classified in SIC 5169, Chemicals and Allied Products, Not Elsewhere Classified); 424710... regulatory requirements, including submitting TRI reports in a timely fashion. EPA believes TRI reporters... general trend toward electronic reporting. EPA appreciates the support offered by these comments and...

  19. 77 FR 13061 - Electronic Reporting of Toxics Release Inventory Data

    Science.gov (United States)

    2012-03-05

    ... characters, any form of encryption, and be free of any defects or viruses. For additional information about.... What is the history of electronic reporting of TRI data to EPA? D. How does a facility report TRI data... strongly recommends that TRI facilities that submit TRI trade secret information use a computer or...

  20. Assessing reproductive toxicity of two environmental toxicants with a novel in vitro human spermatogenic model

    Directory of Open Access Journals (Sweden)

    Charles A. Easley, IV

    2015-05-01

    Full Text Available Environmental influences and insults by reproductive toxicant exposure can lead to impaired spermatogenesis or infertility. Understanding how toxicants disrupt spermatogenesis is critical for determining how environmental factors contribute to impaired fertility. While current animal models are available, understanding of the reproductive toxic effects on human fertility requires a more robust model system. We recently demonstrated that human pluripotent stem cells can differentiate into spermatogonial stem cells/spermatogonia, primary and secondary spermatocytes, and haploid spermatids; a model that mimics many aspects of human spermatogenesis. Here, using this model system, we examine the effects of 2-bromopropane (2-BP and 1,2,dibromo-3-chloropropane (DBCP on in vitro human spermatogenesis. 2-BP and DBCP are non-endocrine disrupting toxicants that are known to impact male fertility. We show that acute treatment with either 2-BP or DBCP induces a reduction in germ cell viability through apoptosis. 2-BP and DBCP affect viability of different cell populations as 2-BP primarily reduces spermatocyte viability, whereas DBCP exerts a much greater effect on spermatogonia. Acute treatment with 2-BP or DBCP also reduces the percentage of haploid spermatids. Both 2-BP and DBCP induce reactive oxygen species (ROS formation leading to an oxidized cellular environment. Taken together, these results suggest that acute exposure with 2-BP or DBCP causes human germ cell death in vitro by inducing ROS formation. This system represents a unique platform for assessing human reproductive toxicity potential of various environmental toxicants in a rapid, efficient, and unbiased format.

  1. Metabolism related toxicity of diclofenac in yeast as model system

    NARCIS (Netherlands)

    van Leeuwen, J.S.; Vredenburg, G.; Dragovic, S.; Tjong, T.F.; Vos, J.C.; Vermeulen, N.P.E.

    2010-01-01

    Diclofenac is a widely used drug that can cause serious hepatotoxicity, which has been linked to metabolism by cytochrome P450s (P450). To investigate the role of oxidative metabolites in diclofenac toxicity, a model for P450-related toxicity was set up in Saccharomyces cerevisiae. We expressed a

  2. Exploring BSEP Inhibition-Mediated Toxicity with a Mechanistic Model of Drug-Induced Liver Injury

    Directory of Open Access Journals (Sweden)

    Jeffrey L Woodhead

    2014-11-01

    Full Text Available Inhibition of the bile salt export pump (BSEP has been linked to incidence of drug-induced liver injury (DILI, presumably by the accumulation of toxic bile acids in the liver. We have previously constructed and validated a model of bile acid disposition within DILIsym®, a mechanistic model of DILI. In this paper, we use DILIsym® to simulate the DILI response of the hepatotoxic BSEP inhibitors bosentan and CP-724,714 and the non-hepatotoxic BSEP inhibitor telmisartan in humans in order to explore whether we can predict that hepatotoxic BSEP inhibitors can cause bile acid accumulation to reach toxic levels. We also simulate bosentan in rats in order to illuminate potential reasons behind the lack of toxicity in rats compared to the toxicity observed in humans. DILIsym® predicts that bosentan, but not telmisartan, will cause mild hepatocellular ATP decline and serum ALT elevation in a simulated population of humans. The difference in hepatotoxic potential between bosentan and telmisartan is consistent with clinical observations. However, DILIsym® underpredicts the incidence of bosentan toxicity. DILIsym® also predicts that bosentan will not cause toxicity in a simulated population of rats, and that the difference between the response to bosentan in rats and in humans is primarily due to the less toxic bile acid pool in rats. Our simulations also suggest a potential synergistic role for bile acid accumulation and mitochondrial electron transport chain inhibition in producing the observed toxicity in CP-724,714, and suggest that CP-724,714 metabolites may also play a role in the observed toxicity. Our work also compares the impact of competitive and noncompetitive BSEP inhibition for CP-724,714 and demonstrates that noncompetitive inhibition leads to much greater bile acid accumulation and potential toxicity. Our research demonstrates the potential for mechanistic modeling to contribute to the understanding of how bile acid transport inhibitors

  3. Levels of selected carcinogens and toxicants in vapour from electronic cigarettes.

    Science.gov (United States)

    Goniewicz, Maciej Lukasz; Knysak, Jakub; Gawron, Michal; Kosmider, Leon; Sobczak, Andrzej; Kurek, Jolanta; Prokopowicz, Adam; Jablonska-Czapla, Magdalena; Rosik-Dulewska, Czeslawa; Havel, Christopher; Jacob, Peyton; Benowitz, Neal

    2014-03-01

    Electronic cigarettes, also known as e-cigarettes, are devices designed to imitate regular cigarettes and deliver nicotine via inhalation without combusting tobacco. They are purported to deliver nicotine without other toxicants and to be a safer alternative to regular cigarettes. However, little toxicity testing has been performed to evaluate the chemical nature of vapour generated from e-cigarettes. The aim of this study was to screen e-cigarette vapours for content of four groups of potentially toxic and carcinogenic compounds: carbonyls, volatile organic compounds, nitrosamines and heavy metals. Vapours were generated from 12 brands of e-cigarettes and the reference product, the medicinal nicotine inhaler, in controlled conditions using a modified smoking machine. The selected toxic compounds were extracted from vapours into a solid or liquid phase and analysed with chromatographic and spectroscopy methods. We found that the e-cigarette vapours contained some toxic substances. The levels of the toxicants were 9-450 times lower than in cigarette smoke and were, in many cases, comparable with trace amounts found in the reference product. Our findings are consistent with the idea that substituting tobacco cigarettes with e-cigarettes may substantially reduce exposure to selected tobacco-specific toxicants. E-cigarettes as a harm reduction strategy among smokers unwilling to quit, warrants further study. (To view this abstract in Polish and German, please see the supplementary files online.).

  4. Characterization of Airborne Particles in an Electronic Waste Recycling Facility and Their Toxicity Assessment

    Science.gov (United States)

    Improper disposal of electronic waste (e-waste) can lead to release of toxic chemicals into the environment and also may pose health risks. Thus, recycling e-waste, instead of landfilling, is considered to be an effective way to reduce pollutant release and exposure. However, lit...

  5. Ranking of aquatic toxicity of esters modelled by QSAR.

    Science.gov (United States)

    Papa, Ester; Battaini, Francesca; Gramatica, Paola

    2005-02-01

    Alternative methods like predictions based on Quantitative Structure-Activity Relationships (QSARs) are now accepted to fill data gaps and define priority lists for more expensive and time consuming assessments. A heterogeneous data set of 74 esters was studied for their aquatic toxicity, and available experimental toxicity data on algae, Daphnia and fish were used to develop statistically validated QSAR models, obtained using multiple linear regression (MLR) by the OLS (Ordinary Least Squares) method and GA-VSS (Variable Subset Selection by Genetic Algorithms) to predict missing values. An ESter Aquatic Toxicity INdex (ESATIN) was then obtained by combining, by PCA, experimental and predicted toxicity data, from which model outliers and esters highly influential due to their structure had been eliminated. Finally this integrated aquatic toxicity index, defined by the PC1 score, was modelled using only a few theoretical molecular descriptors. This last QSAR model, statistically validated for its predictive power, could be proposed as a preliminary evaluative method for screening/prioritising esters according to their integrated aquatic toxicity, just starting from their molecular structure.

  6. A review of toxicity models for realistic atmospheric applications

    Science.gov (United States)

    Gunatilaka, Ajith; Skvortsov, Alex; Gailis, Ralph

    2014-02-01

    There are many applications that need to study human health effects caused by exposure to toxic chemicals. Risk analysis for industrial sites, study of population health impacts of atmospheric pollutants, and operations research for assessing the potential impacts of chemical releases in military contexts are some examples. Because of safety risks and the high cost of field trials involving hazardous chemical releases, computer simulations are widely used for such studies. Modelling of atmospheric transport and dispersion of chemicals released into the atmosphere to determine the toxic chemical concentrations to which individuals will be exposed is one main component of these simulations, and there are well established atmospheric dispersion models for this purpose. Estimating the human health effects caused by the exposure to these predicted toxic chemical concentrations is the other main component. A number of different toxicity models for assessing the health effects of toxic chemical exposure are found in the literature. Because these different models have been developed based on different assumptions about the plume characteristics, chemical properties, and physiological response, there is a need to review and compare these models to understand their applicability. This paper reviews several toxicity models described in the literature. The paper also presents results of applying different toxicity models to simulated concentration time series data. These results show that the use of ensemble mean concentrations, which are what atmospheric dispersion models typically provide, to estimate human health effects of exposure to hazardous chemical releases may underestimate their impact when toxic exponent, n, of the chemical is greater than one; the opposite phenomenon appears to hold when n biological recovery processes may predict greater toxicity than the explicitly parameterised models. Despite the wide variety of models of varying degrees of complexity that is

  7. QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity

    Directory of Open Access Journals (Sweden)

    Marjan Vračko

    2010-03-01

    Full Text Available Reproductive toxicity is an important regulatory endpoint, which is required in registration procedures of chemicals used for different purposes (for example pesticides. The in vivo tests are expensive, time consuming and require large numbers of animals, which must be sacrificed. Therefore an effort is ongoing to develop alternative In vitro and in silico methods to evaluate reproductive toxicity. In this review we describe some modeling approaches. In the first example we describe the CAESAR model for prediction of reproductive toxicity; the second example shows a classification model for endocrine disruption potential based on counter propagation artificial neural networks; the third example shows a modeling of relative binding affinity to rat estrogen receptor, and the fourth one shows a receptor dependent modeling experiment.

  8. Assessment of toxicity potential of metallic elements in discarded electronics: a case study of mobile phones in China.

    Science.gov (United States)

    Wu, B Y; Chan, Y C; Middendorf, A; Gu, X; Zhong, H W

    2008-01-01

    The electronic waste (e-waste) is increasingly flooding Asia, especially China. E-waste could precipitate a growing volume of toxic input to the local environment if it was not handed properly. This makes the evaluation of environmental impact from electronics an essentially important task for the life cycle assessment (LCA) and the end-of-life management of electronic products. This study presented a quantitative investigation on the environmental performance of typical electronics. Two types of disposed mobile phones (MPs), as a representative of consumer electronics, were evaluated in terms of toxicity potential indicator (TPI) with an assumption of worst-case scenario. It is found that the composition and the percentages of constituents in MPs are similar. More than 20 metallic elements make up 35 wt.%-40 wt.% of the total weight, of which 12 elements are identified to be highly hazardous and 12 are less harmful. With the TPI technique, the environmental performance of Pb is attributed to be 20.8 mg(-1). The total TPIs of metallic elements in the old and new type MP is 255,403 and 127,639 units, respectively, which is equivalent to the effect of releasing 6.14 and 12.28 g Pb into the environment. The average TPI of the old and new type MP is 4.1 and 4.5 mg(-1), respectively, which suggests a similar eco-efficiency per unit mass. The new model of MP is more eco-effective than the old one, which is not due to a reduction in the type of hazardous elements, but rather due to a significant miniaturization of the package with less weight. A single MP can have a considerable toxicity to the environment as referred to Pb, which suggests a major concern for the environmental impact of the total e-waste with a huge quantity and a heavy mass in China.

  9. Assaying environmental nickel toxicity using model nematodes

    Science.gov (United States)

    Rudel, David; Douglas, Chandler; Huffnagle, Ian; Besser, John M.; Ingersoll, Christopher G.

    2013-01-01

    Although nickel exposure results in allergic reactions, respiratory conditions, and cancer in humans and rodents, the ramifications of excess nickel in the environment for animal and human health remain largely undescribed. Nickel and other cationic metals travel through waterways and bind to soils and sediments. To evaluate the potential toxic effects of nickel at environmental contaminant levels (8.9-7,600 µg Ni/g dry weight of sediment and 50-800 µg NiCl2/L of water), we conducted assays using two cosmopolitan nematodes, Caenorhabditis elegans and Pristionchus pacificus. We assayed the effects of both sediment-bound and aqueous nickel upon animal growth, developmental survival, lifespan, and fecundity. Uncontaminated sediments were collected from sites in the Midwestern United States and spiked with a range of nickel concentrations. We found that nickel-spiked sediment substantially impairs both survival from larval to adult stages and adult longevity in a concentration-dependent manner. Further, while aqueous nickel showed no adverse effects on either survivorship or longevity, we observed a significant decrease in fecundity, indicating that aqueous nickel could have a negative impact on nematode physiology. Intriguingly, C. elegansand P. pacificus exhibit similar, but not identical, responses to nickel exposure. Moreover, P. pacificus could be tested successfully in sediments inhospitable to C. elegans. Our results add to a growing body of literature documenting the impact of nickel on animal physiology, and suggest that environmental toxicological studies could gain an advantage by widening their repertoire of nematode species.

  10. Assaying environmental nickel toxicity using model nematodes.

    Directory of Open Access Journals (Sweden)

    David Rudel

    Full Text Available Although nickel exposure results in allergic reactions, respiratory conditions, and cancer in humans and rodents, the ramifications of excess nickel in the environment for animal and human health remain largely undescribed. Nickel and other cationic metals travel through waterways and bind to soils and sediments. To evaluate the potential toxic effects of nickel at environmental contaminant levels (8.9-7,600 µg Ni/g dry weight of sediment and 50-800 µg NiCl2/L of water, we conducted assays using two cosmopolitan nematodes, Caenorhabditis elegans and Pristionchus pacificus. We assayed the effects of both sediment-bound and aqueous nickel upon animal growth, developmental survival, lifespan, and fecundity. Uncontaminated sediments were collected from sites in the Midwestern United States and spiked with a range of nickel concentrations. We found that nickel-spiked sediment substantially impairs both survival from larval to adult stages and adult longevity in a concentration-dependent manner. Further, while aqueous nickel showed no adverse effects on either survivorship or longevity, we observed a significant decrease in fecundity, indicating that aqueous nickel could have a negative impact on nematode physiology. Intriguingly, C. elegans and P. pacificus exhibit similar, but not identical, responses to nickel exposure. Moreover, P. pacificus could be tested successfully in sediments inhospitable to C. elegans. Our results add to a growing body of literature documenting the impact of nickel on animal physiology, and suggest that environmental toxicological studies could gain an advantage by widening their repertoire of nematode species.

  11. Assaying environmental nickel toxicity using model nematodes.

    Science.gov (United States)

    Rudel, David; Douglas, Chandler D; Huffnagle, Ian M; Besser, John M; Ingersoll, Christopher G

    2013-01-01

    Although nickel exposure results in allergic reactions, respiratory conditions, and cancer in humans and rodents, the ramifications of excess nickel in the environment for animal and human health remain largely undescribed. Nickel and other cationic metals travel through waterways and bind to soils and sediments. To evaluate the potential toxic effects of nickel at environmental contaminant levels (8.9-7,600 µg Ni/g dry weight of sediment and 50-800 µg NiCl2/L of water), we conducted assays using two cosmopolitan nematodes, Caenorhabditis elegans and Pristionchus pacificus. We assayed the effects of both sediment-bound and aqueous nickel upon animal growth, developmental survival, lifespan, and fecundity. Uncontaminated sediments were collected from sites in the Midwestern United States and spiked with a range of nickel concentrations. We found that nickel-spiked sediment substantially impairs both survival from larval to adult stages and adult longevity in a concentration-dependent manner. Further, while aqueous nickel showed no adverse effects on either survivorship or longevity, we observed a significant decrease in fecundity, indicating that aqueous nickel could have a negative impact on nematode physiology. Intriguingly, C. elegans and P. pacificus exhibit similar, but not identical, responses to nickel exposure. Moreover, P. pacificus could be tested successfully in sediments inhospitable to C. elegans. Our results add to a growing body of literature documenting the impact of nickel on animal physiology, and suggest that environmental toxicological studies could gain an advantage by widening their repertoire of nematode species.

  12. Evaluation of toxicity and removal of color in textile effluent treated with electron beam

    International Nuclear Information System (INIS)

    Morais, Aline Viana de

    2015-01-01

    The textile industry is among the main activities Brazil, being relevant in number of jobs, quantity and diversity of products and mainly by the volume of water used in industrial processes and effluent generation. These effluents are complex mixtures which are characterized by the presence of dyes, surfactants, metal sequestering agents, salts and other potentially toxic chemicals for the aquatic biota. Considering the lack of adequate waste management to these treatments, new technologies are essential in highlighting the advanced oxidation processes such as ionizing radiation electron beam. This study includes the preparation of a standard textile effluent chemical laboratory and its treatment by electron beam from electron accelerator in order to reduce the toxicity and intense staining resulting from Cl. Blue 222 dye. The treatment caused a reduction in toxicity to exposed organisms with 34.55% efficiency for the Daphnia similis micro crustacean and 47.83% for Brachionus plicatilis rotifer at a dose of 2.5 kGy. The Vibrio fischeri bacteria obtained better results after treatment with a dose of 5 kGy showing 57.29% efficiency. Color reduction was greater than 90% at a dose of 2.5 kGy. This experiment has also carried out some preliminary tests on the sensitivity of the D. similis and V. fischeri organisms to exposure of some of the products used in this bleaching and dyeing and two water reuse simulations in new textile processing after the treating the effluent with electron beam. (author)

  13. On the pulmonary toxicity of oxygen. 5. Electronic structure and the paramagnetic property of oxygen.

    Science.gov (United States)

    Shanklin, D Radford

    2012-12-01

    Oxygen uptake by the pulmonary circulation is a chemical reaction. The physicochemical attributes of oxygen are critical when studying pulmonary oxygen toxicity. Extent of lung injury depends on the percentage of oxygen in an oxygen-nitrogen mix in polybaric circumstances (Shanklin, 1969). Further change in extent of lesion follows when other gases are used in the inhalant mix instead of nitrogen (Shanklin and Lester, 1972), with oxygen at 21-100% of the mix. Comparative subatmospheric oxygen levels down to 3% in hydrogen, helium, nitrogen, argon, or sulfur hexafluoride, were run with and without ventilatory distress by the Farber (1937) model, bilateral cervical vagotomy (BCV). This yielded coherent results indicating a need to consider molecular characteristics at the atomic level. Molecular mass and size, gas viscosity, and thermal conductivity yielded no obvious correlates to lung injury. Saturation of the outer electron shells of the diluents fit the empiric data, prospectively an interaction between oxygen and nitrogen from their electronegativity and closely approximate molecular mass, size, and shape. The lesion is essentially eliminated at 7% oxygen in nitrogen. At 3% oxygen, the least lesion is found with N(2), H(2), and SF(6), all gases with incomplete outer electron shells, allowing for transient, possibly polarized, covalent bonding with oxygen as the significant minority component in the mix. Argon and helium do not interfere with oxygen. With 3% oxygen in argon without BCV, the experiments ran so long (>70hours) they were terminated once the point had been made. 3% oxygen in argon after BCV yielded a mean survival more than twice that of BCV in air, indicating a remarkable degree of nitrogen interference with oxygen in the respiratory medium of terrestrial animal life. Argon displayed other advantages for the lung compared to nitrogen. Hydrogen, nitrogen, and oxygen are diatomic molecules, a feature which does relate to the extent of lung injury, but

  14. Toxicity of Nanoparticles and an Overview of Current Experimental Models.

    Science.gov (United States)

    Bahadar, Haji; Maqbool, Faheem; Niaz, Kamal; Abdollahi, Mohammad

    2016-01-01

    Nanotechnology is a rapidly growing field having potential applications in many areas. Nanoparticles (NPs) have been studied for cell toxicity, immunotoxicity, and genotoxicity. Tetrazolium-based assays such as MTT, MTS, and WST-1 are used to determine cell viability. Cell inflammatory response induced by NPs is checked by measuring inflammatory biomarkers, such as IL-8, IL-6, and tumor necrosis factor, using ELISA. Lactate dehydrogenase (LDH) assay is used for cell membrane integrity. Different types of cell cultures, including cancer cell lines have been employed as in vitro toxicity models. It has been generally agreed that NPs interfere with either assay materials or with detection systems. So far, toxicity data generated by employing such models are conflicting and inconsistent. Therefore, on the basis of available experimental models, it may be difficult to judge and list some of the more valuable NPs as more toxic to biological systems and vice versa. Considering the potential applications of NPs in many fields and the growing apprehensions of FDA about the toxic potential of nanoproducts, it is the need of the hour to look for new internationally agreed free of bias toxicological models by focusing more on in vivo studies.

  15. How safe is bisphenol A? Fundamentals of toxicity: metabolism, electron transfer and oxidative stress.

    Science.gov (United States)

    Kovacic, Peter

    2010-07-01

    The FDA recently announced concern about the safety of bisphenol A (BPA) and the need for more research. In the current controversy, scant attention is being paid to toxicity at the fundamental, molecular level, which is the topic of this report. Important information is provided by extensive studies on metabolism. The principal pathway is detoxification, mainly by conjugation leading to a glucuronide. A minor route entails oxidation by hydroxylation to a catechol followed by further transformation to an o-quinone. The catechol-o-quinone couple is capable of redox cycling with generation of reactive oxygen species (ROS) and oxidative stress (OS). o-Quinones are highly electron affinic with very favorable reduction potentials that permit electron transfer (ET) under physiological conditions. Only small amounts are sufficient to generate large quantities of ROS catalytically. There is extensive evidence for production of ROS, which buttresses ET by o-quinone as a plausible source. In addition, there are numerous reports on toxicity to body constituents by BPA. Those adversely affected include the liver, DNA, genes, CNS, reproductive system and kidney. Since a plethora of prior studies links ROS-OS with toxicity, it is reasonable to propose a similar connection for BPA. Cell signaling also plays a role. There are various other factors involved with toxic responses, including age, with the fetus and infants being the most vulnerable. A report concludes that human exposure to BPA is not negligible. The present overview represents a novel, integrated approach to BPA toxicity. A similar article was recently published in this journal which deals with toxicity of prevalent phthalate plasticizers. Copyright 2010 Elsevier Ltd. All rights reserved.

  16. Endangered species toxicity extrapolation using ICE models

    Science.gov (United States)

    The National Research Council’s (NRC) report on assessing pesticide risks to threatened and endangered species (T&E) included the recommendation of using interspecies correlation models (ICE) as an alternative to general safety factors for extrapolating across species. ...

  17. A deterministic model of electron transport for electron probe microanalysis

    Science.gov (United States)

    Bünger, J.; Richter, S.; Torrilhon, M.

    2018-01-01

    Within the last decades significant improvements in the spatial resolution of electron probe microanalysis (EPMA) were obtained by instrumental enhancements. In contrast, the quantification procedures essentially remained unchanged. As the classical procedures assume either homogeneity or a multi-layered structure of the material, they limit the spatial resolution of EPMA. The possibilities of improving the spatial resolution through more sophisticated quantification procedures are therefore almost untouched. We investigate a new analytical model (M 1-model) for the quantification procedure based on fast and accurate modelling of electron-X-ray-matter interactions in complex materials using a deterministic approach to solve the electron transport equations. We outline the derivation of the model from the Boltzmann equation for electron transport using the method of moments with a minimum entropy closure and present first numerical results for three different test cases (homogeneous, thin film and interface). Taking Monte Carlo as a reference, the results for the three test cases show that the M 1-model is able to reproduce the electron dynamics in EPMA applications very well. Compared to classical analytical models like XPP and PAP, the M 1-model is more accurate and far more flexible, which indicates the potential of deterministic models of electron transport to further increase the spatial resolution of EPMA.

  18. Safty and acute toxicities of intraoperative electron radiotherapy for patients with abdominal tumors

    International Nuclear Information System (INIS)

    Zhai Yirui; Feng Qinfu; Li Minghui

    2010-01-01

    Objective: To investigate the safety and acute toxicities of intraoperative electron radiotherapy for patients with abdominal tumors. Methods: From May 2008 to August 2009, 52 patients with abdominal tumors were treated with intraoperative electron radiotherapy, including 14 patients with breast cancer,19 with pancreatic cancer, 3 with cervical cancer, 4 with ovarian cancer, 6 with sarcoma, and 6 with other tumors. Fifteen patients were with recurrent tumors. The intraoperative radiotherapy was performed using Mobetron mobile electron accelerator, with total dose of 9 - 18 Gy. In all, 29, 4 and 19 patients received complete resection, palliative resection and surgical exploration, respectively. The complications during the operations and within 6 months after operations were graded according to Common Terminology Criteria for Adverse Events v3.0 (CTC 3.0). Results: The median duration of surgery was 190 minutes. Intraoperative complications were observed in 5 patients, including 3 with hemorrhage, 1 with hypotension,and 1 with hypoxaemia, all of which were treated conservatively. The median hospitalization time and time to take out stitches was 12 and 13 days, respectively. And the in-hospital mortality was 4% (2/52). Twenty-four patients suffered post-operative adverse events, including 3 postoperative infections. With a median follow-up time of 183 days, 20% of patients suffered from grade 3 to 5 adverse events, with hematological toxicities being the most common complication, followed by bellyache. Grade 1 and 2 toxicities which were definitely associated with intraoperative radiotherapy was 28% and 4%, respectively. None of grade 3 to 5 complications were proved to be caused by intraoperative radiotherapy. Conclusions: Intraoperative electron radiotherapy is well tolerable and could be widely used for patients with abdominal tumors, with a little longer time to take out stitches but without more morbidities and toxicities compared surgery alone. (authors)

  19. Modelling interactions of toxicants and density dependence in wildlife populations

    Science.gov (United States)

    Schipper, Aafke M.; Hendriks, Harrie W.M.; Kauffman, Matthew J.; Hendriks, A. Jan; Huijbregts, Mark A.J.

    2013-01-01

    1. A major challenge in the conservation of threatened and endangered species is to predict population decline and design appropriate recovery measures. However, anthropogenic impacts on wildlife populations are notoriously difficult to predict due to potentially nonlinear responses and interactions with natural ecological processes like density dependence. 2. Here, we incorporated both density dependence and anthropogenic stressors in a stage-based matrix population model and parameterized it for a density-dependent population of peregrine falcons Falco peregrinus exposed to two anthropogenic toxicants [dichlorodiphenyldichloroethylene (DDE) and polybrominated diphenyl ethers (PBDEs)]. Log-logistic exposure–response relationships were used to translate toxicant concentrations in peregrine falcon eggs to effects on fecundity. Density dependence was modelled as the probability of a nonbreeding bird acquiring a breeding territory as a function of the current number of breeders. 3. The equilibrium size of the population, as represented by the number of breeders, responded nonlinearly to increasing toxicant concentrations, showing a gradual decrease followed by a relatively steep decline. Initially, toxicant-induced reductions in population size were mitigated by an alleviation of the density limitation, that is, an increasing probability of territory acquisition. Once population density was no longer limiting, the toxicant impacts were no longer buffered by an increasing proportion of nonbreeders shifting to the breeding stage, resulting in a strong decrease in the equilibrium number of breeders. 4. Median critical exposure concentrations, that is, median toxicant concentrations in eggs corresponding with an equilibrium population size of zero, were 33 and 46 μg g−1 fresh weight for DDE and PBDEs, respectively. 5. Synthesis and applications. Our modelling results showed that particular life stages of a density-limited population may be relatively insensitive to

  20. Embryonic Zebrafish Model - A Well-Established Method for Rapidly Assessing the Toxicity of Homeopathic Drugs - Toxicity Evaluation of Homeopathic Drugs Using Zebrafish Embryo Model -

    Directory of Open Access Journals (Sweden)

    Himanshu R Gupta

    2016-12-01

    Full Text Available Objectives: Advancements in nanotechnology have led to nanoparticle (NP use in various fields of medicine. Although the potential of NPs is promising, the lack of documented evidence on the toxicological effects of NPs is concerning. A few studies have documented that homeopathy uses NPs. Unfortunately, very few sound scientific studies have explored the toxic effects of homeopathic drugs. Citing this lack of high-quality scientific evidence, regulatory agencies have been reluctant to endorse homeopathic treatment as an alternative or adjunct treatment. This study aimed to enhance our insight into the impact of commercially-available homeopathic drugs, to study the presence of NPs in those drugs and any deleterious effects they might have, and to determine the distribution pattern of NPs in zebrafish embryos (Danio rerio. Methods: Homeopathic dilutions were studied using high-resolution transmission electron microscopy with selected area electron diffraction (SAED. For the toxicity assessment on Zebrafish, embryos were exposed to a test solution from 4 - 6 hours post-fertilization, and embryos/larvae were assessed up to 5 days post-fertilization (dpf for viability and morphology. Toxicity was recorded in terms of mortality, hatching delay, phenotypic defects and metal accumulation. Around 5 dpf was found to be the optimum developmental stage for evaluation. Results: The present study aimed to conclusively prove the presence of NPs in all high dilutions of homeopathic drugs. Embryonic zebrafish were exposed to three homeopathic drugs with two potencies (30CH, 200CH during early embryogenesis. The resulting morphological and cellular responses were observed. Exposure to these potencies produced no visibly significant malformations, pericardial edema, and mortality and no necrotic and apoptotic cellular death. Conclusion: Our findings clearly demonstrate that no toxic effects were observed for these three homeopathic drugs at the potencies and

  1. Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

    Science.gov (United States)

    Zhu, Hao; Tropsha, Alexander; Fourches, Denis; Varnek, Alexandre; Papa, Ester; Gramatica, Paola; Oberg, Tomas; Dao, Phuong; Cherkasov, Artem; Tetko, Igor V

    2008-04-01

    Selecting most rigorous quantitative structure-activity relationship (QSAR) approaches is of great importance in the development of robust and predictive models of chemical toxicity. To address this issue in a systematic way, we have formed an international virtual collaboratory consisting of six independent groups with shared interests in computational chemical toxicology. We have compiled an aqueous toxicity data set containing 983 unique compounds tested in the same laboratory over a decade against Tetrahymena pyriformis. A modeling set including 644 compounds was selected randomly from the original set and distributed to all groups that used their own QSAR tools for model development. The remaining 339 compounds in the original set (external set I) as well as 110 additional compounds (external set II) published recently by the same laboratory (after this computational study was already in progress) were used as two independent validation sets to assess the external predictive power of individual models. In total, our virtual collaboratory has developed 15 different types of QSAR models of aquatic toxicity for the training set. The internal prediction accuracy for the modeling set ranged from 0.76 to 0.93 as measured by the leave-one-out cross-validation correlation coefficient ( Q abs2). The prediction accuracy for the external validation sets I and II ranged from 0.71 to 0.85 (linear regression coefficient R absI2) and from 0.38 to 0.83 (linear regression coefficient R absII2), respectively. The use of an applicability domain threshold implemented in most models generally improved the external prediction accuracy but at the same time led to a decrease in chemical space coverage. Finally, several consensus models were developed by averaging the predicted aquatic toxicity for every compound using all 15 models, with or without taking into account their respective applicability domains. We find that consensus models afford higher prediction accuracy for the

  2. Degradation and toxicity assessment of sulfamethoxazole and chlortetracycline using electron beam, ozone and UV

    International Nuclear Information System (INIS)

    Kim, Tae-Hun; Kim, Sang Don; Kim, Hyun Young; Lim, Seung Joo; Lee, Myunjoo; Yu, Seungho

    2012-01-01

    Highlights: ► The degradation efficiency and trends for antibiotics were different between AOPs. ► The toxicities of target antibiotics were mainly affected by parent compounds. ► E-beam was electrically more energy efficient than ozone and UV-C. ► Application of AOPs should be considered according to the types of pharmaceuticals. - Abstract: Recently, the occurrence of antibiotics in sewage treatment plant effluent, as well as drinking water, has raised concern about their potential impacts on the environment and public health. Antibiotics are found in surface and ground waters, which indicate their ineffective removal by conventional wastewater treatment processes. Therefore, advanced oxidation processes (AOPs) have received considerable attention for the removal of antibiotics. This study was conducted to evaluate the degradation and mineralization of antibiotics (sulfamethoxazole and chlortetracycline) using an electron beam, ozone and UV, and the change of toxicity. Also, the electrical energy consumption based on the EE/O parameter (the electrical energy required per order of pollutants removal in 1 m 3 wastewater) was used to quantify the energy cost associated with the different AOPs (electron beam, ozone and UV) for the degradation of antibiotics. The results showed that an electron beam effective for the removals of both sulfamethoxazole and chlortetracycline in aqueous solutions. However, degradation of the target compounds by ozone and UV showed different trends. The oxidation efficiency of each organic compound was very dependent upon the AOP used. Algal toxicity was significantly reduced after each treatment. However, based on the electrical energy, the electron beam was more efficient than ozone and UV. Electron beam treatment could be an effective and safe method for the removal of antibiotic compounds.

  3. Degradation and toxicity assessment of sulfamethoxazole and chlortetracycline using electron beam, ozone and UV

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Tae-Hun [Department of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Research Division for Industry and Environment, Korea Atomic Energy Research Institute, Jeongeup, Jeonbuk 580-185 (Korea, Republic of); Kim, Sang Don; Kim, Hyun Young [Department of Environmental Science and Engineering, Gwangju Institute of Science and Technology (GIST), 1 Oryong-dong, Buk-gu, Gwangju 500-712 (Korea, Republic of); Lim, Seung Joo; Lee, Myunjoo [Research Division for Industry and Environment, Korea Atomic Energy Research Institute, Jeongeup, Jeonbuk 580-185 (Korea, Republic of); Yu, Seungho, E-mail: seunghoyu68@gmail.com [Research Division for Industry and Environment, Korea Atomic Energy Research Institute, Jeongeup, Jeonbuk 580-185 (Korea, Republic of)

    2012-08-15

    Highlights: Black-Right-Pointing-Pointer The degradation efficiency and trends for antibiotics were different between AOPs. Black-Right-Pointing-Pointer The toxicities of target antibiotics were mainly affected by parent compounds. Black-Right-Pointing-Pointer E-beam was electrically more energy efficient than ozone and UV-C. Black-Right-Pointing-Pointer Application of AOPs should be considered according to the types of pharmaceuticals. - Abstract: Recently, the occurrence of antibiotics in sewage treatment plant effluent, as well as drinking water, has raised concern about their potential impacts on the environment and public health. Antibiotics are found in surface and ground waters, which indicate their ineffective removal by conventional wastewater treatment processes. Therefore, advanced oxidation processes (AOPs) have received considerable attention for the removal of antibiotics. This study was conducted to evaluate the degradation and mineralization of antibiotics (sulfamethoxazole and chlortetracycline) using an electron beam, ozone and UV, and the change of toxicity. Also, the electrical energy consumption based on the EE/O parameter (the electrical energy required per order of pollutants removal in 1 m{sup 3} wastewater) was used to quantify the energy cost associated with the different AOPs (electron beam, ozone and UV) for the degradation of antibiotics. The results showed that an electron beam effective for the removals of both sulfamethoxazole and chlortetracycline in aqueous solutions. However, degradation of the target compounds by ozone and UV showed different trends. The oxidation efficiency of each organic compound was very dependent upon the AOP used. Algal toxicity was significantly reduced after each treatment. However, based on the electrical energy, the electron beam was more efficient than ozone and UV. Electron beam treatment could be an effective and safe method for the removal of antibiotic compounds.

  4. Modeling of power electronic systems with EMTP

    Science.gov (United States)

    Tam, Kwa-Sur; Dravid, Narayan V.

    1989-01-01

    In view of the potential impact of power electronics on power systems, there is need for a computer modeling/analysis tool to perform simulation studies on power systems with power electronic components as well as to educate engineering students about such systems. The modeling of the major power electronic components of the NASA Space Station Freedom Electric Power System is described along with ElectroMagnetic Transients Program (EMTP) and it is demonstrated that EMTP can serve as a very useful tool for teaching, design, analysis, and research in the area of power systems with power electronic components. EMTP modeling of power electronic circuits is described and simulation results are presented.

  5. Analytical local electron-electron interaction model potentials for atoms

    International Nuclear Information System (INIS)

    Neugebauer, Johannes; Reiher, Markus; Hinze, Juergen

    2002-01-01

    Analytical local potentials for modeling the electron-electron interaction in an atom reduce significantly the computational effort in electronic structure calculations. The development of such potentials has a long history, but some promising ideas have not yet been taken into account for further improvements. We determine a local electron-electron interaction potential akin to those suggested by Green et al. [Phys. Rev. 184, 1 (1969)], which are widely used in atom-ion scattering calculations, electron-capture processes, and electronic structure calculations. Generalized Yukawa-type model potentials are introduced. This leads, however, to shell-dependent local potentials, because the origin behavior of such potentials is different for different shells as has been explicated analytically [J. Neugebauer, M. Reiher, and J. Hinze, Phys. Rev. A 65, 032518 (2002)]. It is found that the parameters that characterize these local potentials can be interpolated and extrapolated reliably for different nuclear charges and different numbers of electrons. The analytical behavior of the corresponding localized Hartree-Fock potentials at the origin and at long distances is utilized in order to reduce the number of fit parameters. It turns out that the shell-dependent form of Green's potential, which we also derive, yields results of comparable accuracy using only one shell-dependent parameter

  6. Developing predictive models for toxicity of organic chemicals to green algae based on mode of action.

    Science.gov (United States)

    Bakire, Serge; Yang, Xinya; Ma, Guangcai; Wei, Xiaoxuan; Yu, Haiying; Chen, Jianrong; Lin, Hongjun

    2018-01-01

    Organic chemicals in the aquatic ecosystem may inhibit algae growth and subsequently lead to the decline of primary productivity. Growth inhibition tests are required for ecotoxicological assessments for regulatory purposes. In silico study is playing an important role in replacing or reducing animal tests and decreasing experimental expense due to its efficiency. In this work, a series of theoretical models was developed for predicting algal growth inhibition (log EC 50 ) after 72 h exposure to diverse chemicals. In total 348 organic compounds were classified into five modes of toxic action using the Verhaar Scheme. Each model was established by using molecular descriptors that characterize electronic and structural properties. The external validation and leave-one-out cross validation proved the statistical robustness of the derived models. Thus they can be used to predict log EC 50 values of chemicals that lack authorized algal growth inhibition values (72 h). This work systematically studied algal growth inhibition according to toxic modes and the developed model suite covers all five toxic modes. The outcome of this research will promote toxic mechanism analysis and be made applicable to structural diversity. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Boltzmann-Electron Model in Aleph.

    Energy Technology Data Exchange (ETDEWEB)

    Hughes, Thomas Patrick; Hooper, Russell

    2014-11-01

    We apply the Boltzmann-electron model in the electrostatic, particle-in-cell, finite- element code Aleph to a plasma sheath. By assuming a Boltzmann energy distribution for the electrons, the model eliminates the need to resolve the electron plasma fre- quency, and avoids the numerical "grid instability" that can cause unphysical heating of electrons. This allows much larger timesteps to be used than with kinetic electrons. Ions are treated with the standard PIC algorithm. The Boltzmann-electron model re- quires solution of a nonlinear Poisson equation, for which we use an iterative Newton solver (NOX) from the Trilinos Project. Results for the spatial variation of density and voltage in the plasma sheath agree well with an analytic model

  8. In silico assessment of the acute toxicity of chemicals: recent advances and new model for multitasking prediction of toxic effect.

    Science.gov (United States)

    Kleandrova, Valeria V; Luan, Feng; Speck-Planche, Alejandro; Cordeiro, M Natália D S

    2015-01-01

    The assessment of acute toxicity is one of the most important stages to ensure the safety of chemicals with potential applications in pharmaceutical sciences, biomedical research, or any other industrial branch. A huge and indiscriminate number of toxicity assays have been carried out on laboratory animals. In this sense, computational approaches involving models based on quantitative-structure activity/toxicity relationships (QSAR/QSTR) can help to rationalize time and financial costs. Here, we discuss the most significant advances in the last 6 years focused on the use of QSAR/QSTR models to predict acute toxicity of drugs/chemicals in laboratory animals, employing large and heterogeneous datasets. The advantages and drawbacks of the different QSAR/QSTR models are analyzed. As a contribution to the field, we introduce the first multitasking (mtk) QSTR model for simultaneous prediction of acute toxicity of compounds by considering different routes of administration, diverse breeds of laboratory animals, and the reliability of the experimental conditions. The mtk-QSTR model was based on artificial neural networks (ANN), allowing the classification of compounds as toxic or non-toxic. This model correctly classified more than 94% of the 1646 cases present in the whole dataset, and its applicability was demonstrated by performing predictions of different chemicals such as drugs, dietary supplements, and molecules which could serve as nanocarriers for drug delivery. The predictions given by the mtk-QSTR model are in very good agreement with the experimental results.

  9. Export of toxic chemicals - a review of the case of uncontrolled electronic-waste recycling.

    Science.gov (United States)

    Wong, M H; Wu, S C; Deng, W J; Yu, X Z; Luo, Q; Leung, A O W; Wong, C S C; Luksemburg, W J; Wong, A S

    2007-09-01

    This paper reviews the concentrations of persistent organic pollutants such as flame retardants (PBDEs), dioxins/furans (PCDD/Fs), polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and heavy metals/metalloid concentrations of different environmental media at Guiyu, a traditional rice-growing village located in southeastern Guangdong Province (PR China), which has turned into an intensive electronic-waste (e-waste) recycling site. Incomplete combustion of e-waste in open air and dumping of processed materials are the major sources of various toxic chemicals. By comparing with existing data available in other areas and also guidelines adopted in different countries, it is obvious that the environment is highly contaminated by these toxic chemicals derived from the recycling processes. For example, the monthly concentration of the sum of 22 PBDE congeners contained in PM(2.5) (16.8ngm(-3)) of air samples at Guiyu was 100 times higher than published data. In order to safeguard the environment and human health, detailed investigations are urgently needed, especially on tracking the exposure pathways of different toxic chemicals which may affect the workers and local residents especially mothers, infants and children.

  10. Export of toxic chemicals - A review of the case of uncontrolled electronic-waste recycling

    International Nuclear Information System (INIS)

    Wong, M.H.; Wu, S.C.; Deng, W.J.; Yu, X.Z.; Luo, Q.; Leung, A.O.W.; Wong, C.S.C.; Luksemburg, W.J.; Wong, A.S.

    2007-01-01

    This paper reviews the concentrations of persistent organic pollutants such as flame retardants (PBDEs), dioxins/furans (PCDD/Fs), polycyclic aromatic hydrocarbons (PAHs), polychlorinated biphenyls (PCBs) and heavy metals/metalloid concentrations of different environmental media at Guiyu, a traditional rice-growing village located in southeastern Guangdong Province (PR China), which has turned into an intensive electronic-waste (e-waste) recycling site. Incomplete combustion of e-waste in open air and dumping of processed materials are the major sources of various toxic chemicals. By comparing with existing data available in other areas and also guidelines adopted in different countries, it is obvious that the environment is highly contaminated by these toxic chemicals derived from the recycling processes. For example, the monthly concentration of the sum of 22 PBDE congeners contained in PM 2.5 (16.8 ng m -3 ) of air samples at Guiyu was 100 times higher than published data. In order to safeguard the environment and human health, detailed investigations are urgently needed, especially on tracking the exposure pathways of different toxic chemicals which may affect the workers and local residents especially mothers, infants and children. - Uncontrolled e-waste recycling is ruining the environment

  11. Regional Air Toxics Modeling in California's San Francisco Bay Area

    Science.gov (United States)

    Martien, P. T.; Tanrikulu, S.; Tran, C.; Fairley, D.; Jia, Y.; Fanai, A.; Reid, S.; Yarwood, G.; Emery, C.

    2011-12-01

    Regional toxics modeling conducted for California's San Francisco Bay Area (SFBA) estimated potential cancer risk from diesel particulate matter (DPM) and four key reactive toxic gaseous pollutants (1,3-butadiene, benzene, formaldehyde, and acetaldehyde). Concentrations of other non-cancerous gaseous toxic air contaminants, including acrolein, were also generated. In this study, meteorological fields generated from July and December periods in 2000 and emissions from 2005 provided inputs to a three-dimensional air quality model at high spatial resolution (1x1 km^2 grid), from which a baseline set of annual risk values was estimated. Simulated risk maps show highest annual average DPM concentrations and cancer risks were located near and downwind of major freeways and near the Port of Oakland, a major container port in the area. Population weighted risks, using 2000 census data, were found to be highest in highly urbanized areas adjacent to significant DPM sources. For summer, the ratio of mean measured elemental carbon to mean modeled DPM was 0.78, conforming roughly to expectations. But for winter the ratio is 1.13, suggesting other sources of elemental carbon, such as wood smoke, are important. Simulated annual estimates for benzene and 1-3, butadiene compared well to measured annual estimates. Simulated acrolein and formaldehyde significantly under-predicted observed values. Simulations repeated using projected 2015 toxic emissions predicted that potential cancer risk dropped significantly in all areas throughout the SFBA. Emissions estimates for 2015 included the State of California's recently adopted on-road truck rule. Emission estimates of DPM are projected to drop about 70% between 2005 and 2015 in the SFBA, with a commensurate reduction in potential cancer risks. However, due to projected shifts in population during this period, with urban densification close to DPM sources outpacing emission reductions, there are some areas where population-weighted risks

  12. Predictive QSAR Models for the Toxicity of Disinfection Byproducts.

    Science.gov (United States)

    Qin, Litang; Zhang, Xin; Chen, Yuhan; Mo, Lingyun; Zeng, Honghu; Liang, Yanpeng

    2017-10-09

    Several hundred disinfection byproducts (DBPs) in drinking water have been identified, and are known to have potentially adverse health effects. There are toxicological data gaps for most DBPs, and the predictive method may provide an effective way to address this. The development of an in-silico model of toxicology endpoints of DBPs is rarely studied. The main aim of the present study is to develop predictive quantitative structure-activity relationship (QSAR) models for the reactive toxicities of 50 DBPs in the five bioassays of X-Microtox, GSH+, GSH-, DNA+ and DNA-. All-subset regression was used to select the optimal descriptors, and multiple linear-regression models were built. The developed QSAR models for five endpoints satisfied the internal and external validation criteria: coefficient of determination ( R ²) > 0.7, explained variance in leave-one-out prediction ( Q ² LOO ) and in leave-many-out prediction ( Q ² LMO ) > 0.6, variance explained in external prediction ( Q ² F1 , Q ² F2 , and Q ² F3 ) > 0.7, and concordance correlation coefficient ( CCC ) > 0.85. The application domains and the meaning of the selective descriptors for the QSAR models were discussed. The obtained QSAR models can be used in predicting the toxicities of the 50 DBPs.

  13. Predictive QSAR Models for the Toxicity of Disinfection Byproducts

    Directory of Open Access Journals (Sweden)

    Litang Qin

    2017-10-01

    Full Text Available Several hundred disinfection byproducts (DBPs in drinking water have been identified, and are known to have potentially adverse health effects. There are toxicological data gaps for most DBPs, and the predictive method may provide an effective way to address this. The development of an in-silico model of toxicology endpoints of DBPs is rarely studied. The main aim of the present study is to develop predictive quantitative structure–activity relationship (QSAR models for the reactive toxicities of 50 DBPs in the five bioassays of X-Microtox, GSH+, GSH−, DNA+ and DNA−. All-subset regression was used to select the optimal descriptors, and multiple linear-regression models were built. The developed QSAR models for five endpoints satisfied the internal and external validation criteria: coefficient of determination (R2 > 0.7, explained variance in leave-one-out prediction (Q2LOO and in leave-many-out prediction (Q2LMO > 0.6, variance explained in external prediction (Q2F1, Q2F2, and Q2F3 > 0.7, and concordance correlation coefficient (CCC > 0.85. The application domains and the meaning of the selective descriptors for the QSAR models were discussed. The obtained QSAR models can be used in predicting the toxicities of the 50 DBPs.

  14. Tobacco Consumption and Toxicant Exposure of Cigarette Smokers Using Electronic Cigarettes.

    Science.gov (United States)

    Pulvers, Kim; Emami, Ashley S; Nollen, Nicole L; Romero, Devan R; Strong, David R; Benowitz, Neal L; Ahluwalia, Jasjit S

    2018-01-05

    There is considerable debate about the benefits and risks of electronic cigarettes (ECs). To better understand the risk-benefit ratio of ECs, more information is needed about net nicotine consumption and toxicant exposure of cigarette smokers switching to ECs. Forty cigarette smokers (≥1 year of smoking) interested in switching to ECs but not necessarily quitting smoking were enrolled in a 4-week observational study and provided an e-Go C non-variable battery and refillable atomizers and choice of eight flavors in 12 or 24 mg nicotine dosage. Measurement of urinary cotinine (metabolite of nicotine), 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL; a pulmonary carcinogen), and eight volatile organic compounds (VOCs) that are toxic tobacco smoke constituents was conducted at baseline and week 4. All participants with follow-up data (92.5%) reported using the study EC. Of the 40 smokers, 16 reported no cigarettes at week 2 (40%) and six continued to report no cigarettes at week 4 (15%). Change in nicotine intake over the 4 weeks was non-significant (p = .90). Carbon monoxide (p < .001), NNAL (p < .01) and metabolites of benzene (p < .01) and acrylonitrile (p = .001) were significantly decreased in the study sample. Smokers switching exclusively to ECs for at least half of the study period demonstrated significant reductions in metabolites of ethylene oxide (p = .03) and acrylamide (p < .01). Smokers using ECs over 4 weeks maintained cotinine levels and experienced significant reductions in carbon monoxide, NNAL, and two out of eight measured VOC metabolites. Those who switched exclusively to ECs for at least half of the study period significantly reduced two additional VOCs. This study extends current literature by measuring change in smoking dependence and disease-associated biomarkers, NNAL and a panel of eight common VOCs that are toxic tobacco smoke constituents in smokers who switch to ECs. The findings support the idea of harm reduction, however some

  15. Transcriptomic responses of European flounder (Platichthys flesus) to model toxicants

    International Nuclear Information System (INIS)

    Williams, Tim D.; Diab, Amer; Ortega, Fernando; Sabine, Victoria S.; Godfrey, Rita E.; Falciani, Francesco; Chipman, J. Kevin; George, Stephen G.

    2008-01-01

    The temporal transcriptomic responses in liver of Platichthys flesus to model environmental pollutants were studied over a 16-day time span after intraperitoneal injection with cadmium chloride (50 μg/kg in saline), 3-methylcholanthrene (25 mg/kg in olive oil), Aroclor 1254 (50 mg/kg in olive oil), tert-butyl-hydroperoxide (5 mg/kg in saline), Lindane (25 mg/kg in olive oil), perfluoro-octanoic acid (100 mg/kg in olive oil) and their vehicles, olive oil (1 ml/kg) or saline (0.9%). Statistical, gene ontology and supervised analysis clearly demonstrated the progression from acute effects, biological responses to and recovery from the treatments. Key biological processes disturbed by the individual treatments were characterised by gene ontology analyses and individual toxicant-responsive genes and pathways were identified by supervised analyses. Responses to the polyaromatic and chlorinated aromatic compounds showed a degree of commonality but were distinguishable and they were clearly segregated from the responses to the pro-oxidants cadmium and the organic hydroperoxide, as well as from the peroxisomal proliferator, perfluoro-octanoic acid. This study demonstrated the utility of the microarray technique in the identification of toxicant-responsive genes and in discrimination between modes of toxicant action

  16. Toxicity reduction for pharmaceuticals mixture in water by electron beam irradiation

    International Nuclear Information System (INIS)

    Boiani, Nathalia Fonseca; Tominaga, Flavio Kiyoshi; Borrely, Sueli Ivone

    2015-01-01

    The incorrect disposal of products is committing the environment quality once the aquatic environment is the main vehicle for dispersion of pollutants. Among the highlighted contaminants there are the pharmaceuticals, which are also released to the aquatic environment through the domestic sewage, hospitals and effluents. The monitoring of these pharmaceuticals in the environment has grown, showing many of them as persistent pollutants. Pharmaceuticals from different therapeutic classes have been detected in domestic sewage, surface water and groundwater around the world. Several studies evidenced Fluoxetine Hydrochloride residues in waters. Another important product is the Propranolol, used for heart disease treatments as far as fluoxetine is applied for treating mental diseases. The objective of this study was to apply the radiation processing for the abatement of pollutant in waters. Electron beam accelerator was used during irradiation of the mixture (Propranolol + Fluoxetine Hydrochloride) in aqueous solution. Acute toxicity assays were carried out for Vibrio fischeri marine bacterium, 15 minutes exposure. The results showed that irradiation (2.5kGy and 5.0kGy) enhanced the average effective concentration of the mixture, which means reduction of toxicity (56.34%, 55.70% respectively). Inverse effect was obtained with 7.5 kGy and 10 kGy. (author)

  17. A Portable Electronic Nose for Toxic Vapor Detection, Identification, and Quantification

    Science.gov (United States)

    Linnell, B. R.; Young, R. C.; Griffin, T. P.; Meneghelli, B. J.; Peterson, B. V.; Brooks, K. B.

    2005-01-01

    The Space Program and military use large quantities of hydrazine and monomethyl hydrazine as rocket propellant, which are very toxic and suspected human carcinogens. Current off-the-shelf portable instruments require 10 to 20 minutes of exposure to detect these compounds at the minimum required concentrations and are prone to false positives, making them unacceptable for many operations. In addition, post-mission analyses of grab bag air samples from the Shuttle have confirmed the occasional presence of on-board volatile organic contaminants, which also need to be monitored to ensure crew safety. A new prototype instrument based on electronic nose (e-nose) technology has demonstrated the ability to qualify (identify) and quantify many of these vapors at their minimum required concentrations, and may easily be adapted to detect many other toxic vapors. To do this, it was necessary to develop algorithms to classify unknown vapors, recognize when a vapor is not any of the vapors of interest, and estimate the concentrations of the contaminants. This paper describes the design of the portable e-nose instrument, test equipment setup, test protocols, pattern recognition algorithms, concentration estimation methods, and laboratory test results.

  18. Evaluation of toxicity reduction of sodium dodecyl sulfate submitted to electron beam radiation

    Science.gov (United States)

    Romanelli, M. F.; Moraes, M. C. F.; Villavicencio, A. L. C. H.; Borrely, S. I.

    2004-09-01

    Surfactants, as detergent active substances, are an important source of pollution causing biological adverse effects to aquatic organisms. Several data have been showing ecological disturbance due to the high concentration of surfactants on receiving waters and on wastewater treatment plants. Ionizing radiation has been proved as an effective technology to decompose organic substances and few papers have included ecotoxicological aspects. This paper shows the reduction of acute toxicity of a specific surfactant, sodium dodecyl sulfate (SDS), when diluted in distilled water and submitted to electron beam radiation. The study included two test-organisms, the marine bacteria Vibrio fischeri and the crustacean Daphnia similis. Radiation processing resulted in an important acute toxicity removal for both assays, which can be summarized between 70% and 96%, using 3.0, 6.0, 9.0 and 12.0 kGy as radiation doses. Nevertheless, lower doses demonstrated better effect than 9.0 and 12.0 kGy and the bacterium assay was more sensitive to SDS than crustacean assay.

  19. Toxicity reduction for pharmaceuticals mixture in water by electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Boiani, Nathalia Fonseca; Tominaga, Flavio Kiyoshi; Borrely, Sueli Ivone, E-mail: flavio_tominaga@hotmail.com, E-mail: sborrely@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

    2015-07-01

    The incorrect disposal of products is committing the environment quality once the aquatic environment is the main vehicle for dispersion of pollutants. Among the highlighted contaminants there are the pharmaceuticals, which are also released to the aquatic environment through the domestic sewage, hospitals and effluents. The monitoring of these pharmaceuticals in the environment has grown, showing many of them as persistent pollutants. Pharmaceuticals from different therapeutic classes have been detected in domestic sewage, surface water and groundwater around the world. Several studies evidenced Fluoxetine Hydrochloride residues in waters. Another important product is the Propranolol, used for heart disease treatments as far as fluoxetine is applied for treating mental diseases. The objective of this study was to apply the radiation processing for the abatement of pollutant in waters. Electron beam accelerator was used during irradiation of the mixture (Propranolol + Fluoxetine Hydrochloride) in aqueous solution. Acute toxicity assays were carried out for Vibrio fischeri marine bacterium, 15 minutes exposure. The results showed that irradiation (2.5kGy and 5.0kGy) enhanced the average effective concentration of the mixture, which means reduction of toxicity (56.34%, 55.70% respectively). Inverse effect was obtained with 7.5 kGy and 10 kGy. (author)

  20. Electronic cigarette: A recent update of its toxic effects on humans.

    Science.gov (United States)

    Huang, Shu-Jie; Xu, Yan-Ming; Lau, Andy T Y

    2018-06-01

    Electronic cigarettes (e-cigarettes), battery-powered and liquid-vaporizing devices, were invented to replace the conventional cigarette (c-cigarette) smoking for the sake of reducing the adverse effects on multiple organ systems that c-cigarettes have induced. Although some of the identified harmful components in e-cigarettes were alleged to be measured in lower quantity than those in c-cigarettes, researchers unveiled that the toxic effects of e-cigarettes should not be understated. This review is sought for an attempt to throw light on several typical types of e-cigarette components (tobacco-specific nitrosamines, carbonyl compounds, and volatile organic compounds) by revealing their possible impacts on human bodies through different action mechanisms characterized by alteration of specific biomarkers on cellular and molecular levels. In addition, this review is intended to draw the limelight that like c-cigarettes, e-cigarettes could also be accompanied with toxic effects on whole human body, which are especially apparent on respiratory system. From head to foot, from physical aspect to chemical aspect, from genotype to phenotype, potential alterations will take place upon the intake of the liquid aerosol. © 2017 Wiley Periodicals, Inc.

  1. Multidisciplinary Modelling Tools for Power Electronic Circuits

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad

    package, e.g. power module, DFR approach meets trade-offs in electrical, thermal and mechanical design of the device. Today, virtual prototyping of power electronic circuits using advanced simulation tools is becoming attractive due to cost/time saving in building potential designs. With simulations......This thesis presents multidisciplinary modelling techniques in a Design For Reliability (DFR) approach for power electronic circuits. With increasing penetration of renewable energy systems, the demand for reliable power conversion systems is becoming critical. Since a large part of electricity...... is processed through power electronics, highly efficient, sustainable, reliable and cost-effective power electronic devices are needed. Reliability of a product is defined as the ability to perform within its predefined functions under given conditions in a specific time. Because power electronic devices...

  2. Electron-Ionic Model of Ball Lightening

    OpenAIRE

    Fedosin, Sergey G.; Kim, Anatolii S.

    2001-01-01

    The model of ball lightning is presented where outside electron envelope is kept by inside volume of positive charges. The moving of electron in outside envelope is a reason of strong magnetic field, which controls the state of hot ionized air inside of ball lightning. The conditions of origins of ball lightning are investigated and the values of parameters for ball lightning of maximum power are calculated.

  3. From basic physics to mechanisms of toxicity: the ``liquid drop'' approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles

    Science.gov (United States)

    Sizochenko, Natalia; Rasulev, Bakhtiyor; Gajewicz, Agnieszka; Kuz'min, Victor; Puzyn, Tomasz; Leszczynski, Jerzy

    2014-10-01

    established. A new approach for representation of nanoparticles' structure is presented. For description of the supramolecular structure of nanoparticles the ``liquid drop'' model was applied. It is expected that a novel, proposed approach could be of general use for predictions related to nanomaterials. In addition, in our study fragmental simplex descriptors and several ligand-metal binding characteristics were calculated. The developed nano-QSAR models were validated and reliably predict the toxicity of all studied metal oxide nanoparticles. Based on the comparative analysis of contributed properties in both models the LDM-based descriptors were revealed to have an almost similar level of contribution to toxicity in both cases, while other parameters (van der Waals interactions, electronegativity and metal-ligand binding characteristics) have unequal contribution levels. In addition, the models developed here suggest different mechanisms of nanotoxicity for these two types of cells. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr03487b

  4. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  5. Studies of toxic metals removal in industrial wastewater after electron-beam treatment

    International Nuclear Information System (INIS)

    Ribeiro, Marcia Almeida

    2002-01-01

    The Advanced Oxidation Process, using electron-beam, have been studied by scientific community due to its capacity to mineralize the toxic organic compound from highly reactive radical's formation. The electron-beam treatment process has been adopted by several countries for organic compounds removal and to effluents and sewers biological degradation. In this work, studies of metals removal in the simulated aqueous solutions and in the actual industrial effluents were carried out, using electron-beam treatment. The effluents samples were collected at ETE/SABESP (Governmental Wastewater Treatment Plant) in Suzano, SP city. The sampling was outlined at three distinctive sites: Industrial Receiver Unit, Medium Bar, and Final Effluent. The effluents samples were irradiated using different irradiation doses (20, 50, 100, 200 and 500 kGy). The removal behavior of metals Ca, CI, S, P, K, Al, Fe, As, Ni, Cr, Zn, Si, Co, Mn, As, Se, Cd, Hg and Pb was verified. The elements determination was accomplished with the x-ray fluorescence (WD-XRFS) technique using Fundamental Parameters method and thin film samples. The elements Fe, Zn, Cr and Co presented a removal > 99% to 200 kGy of irradiation dose in industrial effluent. At the same dose, P, Al and Si presented a removal of 81.8%, 97.6% and 98.7%, respectively. Ca and S were removed more than 80% at 20 kGy and Na, CI and K did not presented any degree of removal. As, Se, Cd, Hg and Pb removal was studied in the simulated aqueous solutions and industrial effluents with scavengers addition (EDTA and HCOONa). The elements As and Hg presented a removal of 92% and 99%, respectively, with HCOONa, at 500 kGy irradiation dose. The Se presented a 96.5% removal at same irradiation dose without scavengers addition. The removal of Cd and Pb did not give a significant removal, once all of the assay were carried out in the oxidant medium. (author)

  6. Exact diagonalization library for quantum electron models

    Science.gov (United States)

    Iskakov, Sergei; Danilov, Michael

    2018-04-01

    We present an exact diagonalization C++ template library (EDLib) for solving quantum electron models, including the single-band finite Hubbard cluster and the multi-orbital impurity Anderson model. The observables that can be computed using EDLib are single particle Green's functions and spin-spin correlation functions. This code provides three different types of Hamiltonian matrix storage that can be chosen based on the model.

  7. Assessment of dermal toxicity of nanosilica using cultured keratinocytes, a human skin equivalent model and an invivo model

    International Nuclear Information System (INIS)

    Park, Yoon-Hee; Kim, Ji Na; Jeong, Sang Hoon; Choi, Jae Eun; Lee, Seung-Ho; Choi, Byeong Hyeok; Lee, Jung Pyo; Sohn, Kyung Hee; Park, Kui Lea; Kim, Meyoung-Kon; Son, Sang Wook

    2010-01-01

    Assessments of skin irritation potentials are important aspects of the development of nanotechnology. Nanosilica is currently being widely used for commercial purposes, but little literature is available on its skin toxicity and irritation potential. This study was designed to determine whether nanosilica has the potential to cause acute cutaneous toxicity, using cultured HaCaT keratinocytes (CHK), a human skin equivalent model (HSEM), and invivo model. Nanosilica was characterized by scanning electron microscopy. We evaluated the cytotoxic effects of nanosilica on CHKs and the HSEM. In addition, we also investigated whether two commercially available nanosilicas with different sizes (7 and 10-20 nm) have different effects. To confirm invitro results, we evaluated the irritation potentials of nanosilicas on rabbit skin. Nanosilicas reduced the cell viabilities of CHKs in a dose-dependent manner. However, the HSEM revealed no irritation at 500 μg/ml of nanosilica. Furthermore, this result concurred with Draize skin irritation test findings. The present study data indicate that nanosilica does not cause acute cutaneous irritation. Furthermore, this study shows that the HSEM used provides more useful screening data than the conventional cell culture model on the relative toxicities of NPs.

  8. Distribution, quantification and toxicity of cinnamaldehyde in electronic cigarette refill fluids and aerosols.

    Science.gov (United States)

    Behar, Rachel Z; Luo, Wentai; Lin, Sabrina C; Wang, Yuhuan; Valle, Jackelyn; Pankow, James F; Talbot, Prue

    2016-11-01

    The aim of this study was to evaluate the distribution, concentration and toxicity of cinnamaldehyde in electronic cigarette (e-cigarette) refill fluids and aerosols. The distribution and concentration of cinnamaldehyde were determined in 39 e-cigarette refill fluids plus 6 duplicates using gas chromatography and mass spectrometry (GC/MS). A cinnamaldehyde toxicity profile was established for embryonic and adult cells using a live cell imaging assay, immunocytochemistry, the comet assay and a recovery assay. Twenty of the 39 refill fluids contained cinnamaldehyde at concentrations that are cytotoxic to human embryonic and lung cells in the MTT assay. Cinnamon Ceylon aerosol produced in a cartomizer-style e-cigarette was cytotoxic. Cinnamon Ceylon aerosols and refill fluid aerosols (80% propylene glycol or cinnamaldehyde/propylene glycol) made using a tank/boxmod e-cigarette were more cytotoxic at 5 V than 3 V. Using GC/MS, aerosols produced at 5 V contained 10 additional peaks not present in aerosol generated at 3 V. One of these, 2,3-butandione (diacetyl), was confirmed with an authentic standard. Cinnamaldehyde depolymerised microtubules in human pulmonary fibroblasts. At concentrations that produced no effect in the MTT assay, cinnamaldehyde decreased growth, attachment and spreading; altered cell morphology and motility; increased DNA strand breaks; and increased cell death. At the MTT IC 50 concentration, lung cells were unable to recover from cinnamaldehyde after 2 hours of treatment, whereas embryonic cells recovered after 8 hours. Cinnamaldehyde-containing refill fluids and aerosols are cytotoxic, genotoxic and low concentrations adversely affect cell processes and survival. These data indicate that cinnamaldehyde in e-cigarette refill fluids/aerosols may impair homeostasis in the respiratory system. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/.

  9. Low-dose total skin electron beam therapy for cutaneous lymphoma : Minimal risk of acute toxicities.

    Science.gov (United States)

    Kroeger, Kai; Elsayad, Khaled; Moustakis, Christos; Haverkamp, Uwe; Eich, Hans Theodor

    2017-12-01

    Low-dose total skin electron beam therapy (TSEBT) is attracting increased interest for the effective palliative treatment of primary cutaneous T‑cell lymphoma (pCTCL). In this study, we compared toxicity profiles following various radiation doses. We reviewed the records of 60 patients who underwent TSEBT for pCTCL between 2000 and 2016 at the University Hospital of Munster. The treatment characteristics of the radiotherapy (RT) regimens and adverse events (AEs) were then analyzed and compared. In total, 67 courses of TSEBT were administered to 60 patients. Of these patients, 34 (51%) received a standard dose with a median surface dose of 30 Gy and 33 patients (49%) received a low dose with the median surface dose of 12 Gy (7 salvage low-dose TSEBT courses were administered to 5 patients). After a median follow-up of 15 months, the overall AE rate was 100%, including 38 patients (57%) with grade 2 and 7 (10%) with grade 3 AEs. Patients treated with low-dose TSEBT had significantly fewer grade 2 AEs than those with conventional dose regimens (33 vs. 79%, P dose regimen compared to those with the conventional dose regimens (6 vs. 15%, P = 0.78). Multiple/salvage low-dose TSEBT courses were not associated with an increased risk of acute AEs. Low-dose TSEBT regimens are associated with significantly fewer grade 2 acute toxicities compared with conventional doses of TSEBT. Repeated/Salvage low-dose TSEBT, however, appears to be tolerable and can even be applied safely in patients with cutaneous relapses.

  10. Toxicity of imine-iminium dyes and pigments: electron transfer, radicals, oxidative stress and other physiological effects.

    Science.gov (United States)

    Kovacic, Peter; Somanathan, Ratnasamy

    2014-08-01

    Although conjugation is well known as an important contributor to color, there is scant recognition concerning involvement of imine and iminium functions in the physiological effects of this class of dyes and pigments. The group includes the dyes methylene blue, rhodamine, malachite green, fuchsin, crystal violet, auramine and cyanins, in addition to the pigments consisting of pyocyanine, phthalocyanine and pheophytin. The physiological effects consist of both toxicity and beneficial aspects. The unifying theme of electron transfer-reactive oxygen species-oxidative stress is used as the rationale in both cases. Toxicity is frequently prevented or alleviated by antioxidants. The apparent dichotomy of methylene blue action as both oxidant and antioxidant is rationalized based on similar previous cases. This mechanistic approach may have practical benefit. This review is important in conveying, for the first time, a unifying mechanism for toxicity based on electron transfer-reactive oxygen species-oxidative stress arising from imine-iminium. Copyright © 2014 John Wiley & Sons, Ltd.

  11. The toxicity of aromatic nitrocompounds to bovine leukemia virus-transformed fibroblasts: the role of single-electron reduction.

    Science.gov (United States)

    Cènas, N; Nemeikaitè, A; Dickancaitè, E; Anusevicius, Z; Nivinskas, H; Bironaitè, D

    1995-08-31

    Bovine leukemia virus-transformed lamb embryo fibroblasts (line FLK) possess activity of DT-diaphorase of ca. 260 U/mg protein and similar levels of other NADP(H)-oxidizing enzymes: NADH:oxidase, 359 U/mg; NADPH:oxidase, 43 U/mg; NADH:cytochrome-c reductase, 141 U/mg; NADPH:cytochrome-c reductase, 43 U/mg. In general, the toxicity of aromatic nitrocompounds towards FLK cells increases on increase of single-electron reduction potentials (E1(1)) of nitrocompounds or the log of their reduction rate constants by single-electron-transferring enzymes, microsomal NADPH:cytochrome P-450 reductase (EC 1.6.2.4) and mitochondrial NADH:ubiquinone reductase (EC 1.6.99.3). No correlation between the toxicity and reduction rate of nitrocompounds by rat liver DT-diaphorase (EC 1.6.99.2) was observed. The toxicity is not significantly affected by dicumarol, an inhibitor of DT-diaphorase. Nitrocompounds examined were poor substrates for DT-diaphorase, being 10(4) times less active than menadione. Their poor reactivity is most probably determined by their preferential binding to a NADPH binding site, but not to menadione binding site of diaphorase. These data indicate that at comparable activities of DT-diaphorase and single-electron-transferring NAD(P)H dehydrogenases in the cell, the toxicity of nitrocompounds will be determined mainly by their single-electron reduction reactions.

  12. Evaluation of acute and chronic toxicity of DSS and LAS surfactants undergoing the irradiation with electron beam

    International Nuclear Information System (INIS)

    Romanelli, Maria Fernanda

    2004-01-01

    Surfactants are synthetic organic compounds widely used in cosmetic, food, textile, dyers and paper production industries and in particular detergents and others cleaning products industries. The world consumption is nearly 8 million tons per year. One of the main environmental issues coming from the use of these compounds is their toxicity that compromises the biological treatment of effluents and the quality of receiving waters. The objective of this work was the application of ionizing radiation by electron beam in the degradation and reduction of acute and chronic toxicities of surfactants sodium dodecylsulfate (SDS), dodecyl p-benzenesulfonate acid (LAS) and sodium dodecyl p-benzenesulfonate (LAS). This treatment technology has been studied as a pre-treatment for effluents containing toxic and non-biodegradable compounds, before the biological treatment. Two acute toxicity assays were employed, one with the micro-crustacean Daphnia similis and the other with the luminescent bacterium Vibrio fischeri along with a chronic toxicity assay with the micro-crustacean Ceriodaphnia dubia (just for SDS and acid LAS) for the non-irradiated and irradiated samples and radiation doses 3.0 kGy, 6.0 kGy, 9.0 kGy and 12.0 kGy. Physical-chemical parameters were evaluated for the following up the degradation of the surfactant molecules. The reductions of acute toxicity varied between 72.49% and 90.98% for SDS, 18.22% and 78.98% for acid LAS and 82.66% and 94.26% for sodium LAS. For the chronic toxicity, the reduction percentages varied between 64.03% and 83.01% for SDS and 47.48% and 64.91% for acid LAS. When one considers the application of the electron beam as a pre-treatment of effluents containing high concentrations of surfactants, the toxicity is an essential parameter allowing the further biological treatment of these effluents. (author)

  13. Two new animal models for actinide toxicity studies

    International Nuclear Information System (INIS)

    Taylor, G.N.; Gardner, P.A.; Jones, C.W.; Lloyd, R.D.; Mays, C.W.

    1979-01-01

    Two small rodent species, the grasshopper mouse (Onychomys leucogaster) and the deer mouse (Peromyscus maniculatus) have tenacious retention in the liver and skeleton of plutonium and americium. The retention following intraperitoneal injection of Pu and Am in citrate solution ranged from 20 to 47% (liver) and 19 to 42% (skeleton), relatively independent of post-injection times, varying from 30 to 125 days. Based on observations extended to 125 days post-injection, the biological half-times appeared to be long. Both of these rodents are relatively long-lived (median lifespans of approximately 1400 days), breed well in captivity, and adapt suitably to laboratory conditions. It is suggested that these two species of mice, in which plutonium is partitioned between the skeleton and liver in a manner similar to that of man, may be useful animal models for actinide toxicity studies

  14. Two new rodent models for actinide toxicity studies

    International Nuclear Information System (INIS)

    Taylor, G.N.; Jones, C.W.; Gardner, P.A.; Lloyd, R.D.; Mays, C.W.; Charrier, K.E.

    1981-01-01

    Two small rodent species, the grasshopper mouse (Onychomys leucogaster) and the deer mouse (Peromyscus maniculatus), have tenacious and high retention in the liver and skeleton of plutonium and americium following intraperitoneal injection of Pu and Am in citrate solution. Liver retention of Pu and Am in the grasshopper mouse is higher than liver retention in the deer mouse. Both of these rodents are relatively long-lived, breed well in captivity, and adapt suitably to laboratory conditions. It is suggested that these two species of mice, in which plutonium retention is high and prolonged in both the skeleton and liver, as it is in man, may be useful animal models for actinide toxicity studies

  15. Erythrocytes as a biological model for screening of xenobiotics toxicity.

    Science.gov (United States)

    Farag, Mayada Ragab; Alagawany, Mahmoud

    2018-01-05

    Erythrocytes are the main cells in circulation. They are devoid of internal membrane structures and easy to be isolated and handled providing a good model for different assays. Red blood cells (RBCs) plasma membrane is a multi-component structure that keeps the cell morphology, elasticity, flexibility and deformability. Alteration of membrane structure upon exposure to xenobiotics could induce various cellular abnormalities and releasing of intracellular components. Therefore the morphological changes and extracellular release of haemoglobin [hemolysis] and increased content of extracellular adenosine triphosphate (ATP) [as signs of membrane stability] could be used to evaluate the cytotoxic effects of various molecules. The nucleated RBCs from birds, fish and amphibians can be used to evaluate genotoxicity of different xenobiotics using comet, DNA fragmentation and micronucleus assays. The RBCs could undergo programmed cell death (eryptosis) in response to injury providing a useful model to analyze some mechanisms of toxicity that could be implicated in apoptosis of nucleated cells. Erythrocytes are vulnerable to peroxidation making it a good biological membrane model for analyzing the oxidative stress and lipid peroxidation of various xenobiotics. The RBCs contain a large number of enzymatic and non-enzymatic antioxidants. The changes of the RBCs antioxidant capacity could reflect the capability of xenobiotics to generate reactive oxygen species (ROS) resulting in oxidative damage of tissue. These criteria make RBCs a valuable in vitro model to evaluate the cytotoxicity of different natural or synthetic and organic or inorganic molecules by cellular damage measures. Copyright © 2017. Published by Elsevier B.V.

  16. Toxicity of Nanoparticles on the Reproductive System in Animal Models: A Review

    Directory of Open Access Journals (Sweden)

    Rahim Dad Brohi

    2017-09-01

    Full Text Available In the last two decades, nanotechnologies demonstrated various applications in different fields, including detection, sensing, catalysis, electronics, and biomedical sciences. However, public concerns regarding the well-being of human may hinder the wide utilization of this promising innovation. Although, humans are exposed to airborne nanosized particles from an early age, exposure to such particles has risen dramatically within the last century due to anthropogenic sources of nanoparticles. The wide application of nanomaterials in industry, consumer products, and medicine has raised concerns regarding the potential toxicity of nanoparticles in humans. In this review, the effects of nanomaterials on the reproductive system in animal models are discussed. Females are particularly more vulnerable to nanoparticle toxicity, and toxicity in this population may affect reproductivity and fetal development. Moreover, various types of nanoparticles have negative impacts on male germ cells, fetal development, and the female reproductive system. These impacts are associated with nanoparticle modification, composition, concentration, route of administration, and the species of the animal. Therefore, understanding the impacts of nanoparticles on animal growth and reproduction is essential. Many studies have examined the effects of nanoparticles on primary and secondary target organs, with a concentration on the in vivo and in vitro effects of nanoparticles on the male and female reproductive systems at the clinical, cellular, and molecular levels. This review provides important information regarding organism safety and the potential hazards of nanoparticle use and supports the application of nanotechnologies by minimizing the adverse effects of nanoparticles in vulnerable populations.

  17. Toxicity of Nanoparticles on the Reproductive System in Animal Models: A Review

    Science.gov (United States)

    Brohi, Rahim Dad; Wang, Li; Talpur, Hira Sajjad; Wu, Di; Khan, Farhan Anwar; Bhattarai, Dinesh; Rehman, Zia-Ur; Farmanullah, F.; Huo, Li-Jun

    2017-01-01

    In the last two decades, nanotechnologies demonstrated various applications in different fields, including detection, sensing, catalysis, electronics, and biomedical sciences. However, public concerns regarding the well-being of human may hinder the wide utilization of this promising innovation. Although, humans are exposed to airborne nanosized particles from an early age, exposure to such particles has risen dramatically within the last century due to anthropogenic sources of nanoparticles. The wide application of nanomaterials in industry, consumer products, and medicine has raised concerns regarding the potential toxicity of nanoparticles in humans. In this review, the effects of nanomaterials on the reproductive system in animal models are discussed. Females are particularly more vulnerable to nanoparticle toxicity, and toxicity in this population may affect reproductivity and fetal development. Moreover, various types of nanoparticles have negative impacts on male germ cells, fetal development, and the female reproductive system. These impacts are associated with nanoparticle modification, composition, concentration, route of administration, and the species of the animal. Therefore, understanding the impacts of nanoparticles on animal growth and reproduction is essential. Many studies have examined the effects of nanoparticles on primary and secondary target organs, with a concentration on the in vivo and in vitro effects of nanoparticles on the male and female reproductive systems at the clinical, cellular, and molecular levels. This review provides important information regarding organism safety and the potential hazards of nanoparticle use and supports the application of nanotechnologies by minimizing the adverse effects of nanoparticles in vulnerable populations. PMID:28928662

  18. Mathematical model I. Electron and quantum mechanics

    Directory of Open Access Journals (Sweden)

    Nitin Ramchandra Gadre

    2011-03-01

    Full Text Available The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is ‘difficult’ to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.

  19. Mathematical model I. Electron and quantum mechanics

    Science.gov (United States)

    Gadre, Nitin Ramchandra

    2011-03-01

    The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like electron which make it obey postulates of modern theories. As it is `difficult' to find structure of electron experimentally, we make a mathematical attempt. For a classical approach, we require well defined systems and we have studied a system with two charged particles, proton and electron in a hydrogen atom. An attempt has been made to give a model to describe electron as seen by the proton. We then discuss how the model can satisfy the requirements of the three modern theories in a classical manner. The paper discusses basic aspects of relativity and electrodynamics. However the focus of the paper is on quantum mechanics.

  20. QSAR models for reproductive toxicity and endocrine disruption in regulatory use – a preliminary investigation

    DEFF Research Database (Denmark)

    Jensen, Gunde Egeskov; Niemelä, Jay Russell; Wedebye, Eva Bay

    2008-01-01

    the new legislation. This article focuses on a screening exercise by use of our own and commercial QSAR models for identification of possible reproductive toxicants. Three QSAR models were used for reproductive toxicity for the endpoints teratogenic risk to humans (based on animal tests, clinical data...... for humans owing to possible developmental toxic effects: Xn (Harmful) and R63 (Possible risk of harm to the unborn child). The chemicals were also screened in three models for endocrine disruption....

  1. Models of fast-electron penetration

    International Nuclear Information System (INIS)

    Perry, D.J.; Raisis, S.K.

    1994-01-01

    We introduce multiple scattering models of charged-particle penetration which are based on the previous analyses of Yang and Perry. Our development removes the main limitations of the Fermi-Eyges approach while retaining its considerable potential as a theory which is useful for applied work. We illustrate key predictions with sample calculations that are of particular interest in therapeutic applications, 5-20 MeV electrons incident on water. 8 refs., 5 figs

  2. Ontological modeling of electronic health information exchange.

    Science.gov (United States)

    McMurray, J; Zhu, L; McKillop, I; Chen, H

    2015-08-01

    Investments of resources to purposively improve the movement of information between health system providers are currently made with imperfect information. No inventories of system-level electronic health information flows currently exist, nor do measures of inter-organizational electronic information exchange. Using Protégé 4, an open-source OWL Web ontology language editor and knowledge-based framework, we formalized a model that decomposes inter-organizational electronic health information flow into derivative concepts such as diversity, breadth, volume, structure, standardization and connectivity. The ontology was populated with data from a regional health system and the flows were measured. Individual instance's properties were inferred from their class associations as determined by their data and object property rules. It was also possible to visualize interoperability activity for regional analysis and planning purposes. A property called Impact was created from the total number of patients or clients that a health entity in the region served in a year, and the total number of health service providers or organizations with whom it exchanged information in support of clinical decision-making, diagnosis or treatment. Identifying providers with a high Impact but low Interoperability score could assist planners and policy-makers to optimize technology investments intended to electronically share patient information across the continuum of care. Finally, we demonstrated how linked ontologies were used to identify logical inconsistencies in self-reported data for the study. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Low-dose total skin electron beam therapy for cutaneous lymphoma. Minimal risk of acute toxicities

    Energy Technology Data Exchange (ETDEWEB)

    Kroeger, Kai; Elsayad, Khaled; Moustakis, Christos; Haverkamp, Uwe; Eich, Hans Theodor [University Hospital of Muenster, Department of Radiation Oncology, Muenster (Germany)

    2017-12-15

    Low-dose total skin electron beam therapy (TSEBT) is attracting increased interest for the effective palliative treatment of primary cutaneous T-cell lymphoma (pCTCL). In this study, we compared toxicity profiles following various radiation doses. We reviewed the records of 60 patients who underwent TSEBT for pCTCL between 2000 and 2016 at the University Hospital of Munster. The treatment characteristics of the radiotherapy (RT) regimens and adverse events (AEs) were then analyzed and compared. In total, 67 courses of TSEBT were administered to 60 patients. Of these patients, 34 (51%) received a standard dose with a median surface dose of 30 Gy and 33 patients (49%) received a low dose with the median surface dose of 12 Gy (7 salvage low-dose TSEBT courses were administered to 5 patients). After a median follow-up of 15 months, the overall AE rate was 100%, including 38 patients (57%) with grade 2 and 7 (10%) with grade 3 AEs. Patients treated with low-dose TSEBT had significantly fewer grade 2 AEs than those with conventional dose regimens (33 vs. 79%, P < 0.001). A lower grade 3 AE rate was also observed in patients who had received the low-dose regimen compared to those with the conventional dose regimens (6 vs. 15%, P = 0.78). Multiple/salvage low-dose TSEBT courses were not associated with an increased risk of acute AEs. Low-dose TSEBT regimens are associated with significantly fewer grade 2 acute toxicities compared with conventional doses of TSEBT. Repeated/Salvage low-dose TSEBT, however, appears to be tolerable and can even be applied safely in patients with cutaneous relapses. (orig.) [German] Eine niedrigdosierte Ganzhautelektronenbestrahlung (TSEBT) wird vermehrt zur effektiven palliativen Behandlung von Patienten mit primaer kutanen T-Zell-Lymphomen (pCTCL) eingesetzt. In dieser Studie vergleichen wir die Toxizitaetsprofile verschiedener Dosiskonzepte. Untersucht wurden 60 zwischen 2000 und 2016 am Universitaetsklinikum Muenster mittels TSEBT

  4. Analysis of operating model of electronic invoice colombian Colombian electronic billing analysis of the operational model

    Directory of Open Access Journals (Sweden)

    Sérgio Roberto da Silva

    2016-06-01

    Full Text Available Colombia has been one of the first countries to introduce electronic billing process on a voluntary basis, from a traditional to a digital version. In this context, the article analyzes the electronic billing process implemented in Colombia and the advantages. Methodological research is applied, qualitative, descriptive and documentary; where the regulatory framework and the conceptualization of the model is identified; the process of adoption of electronic billing is analyzed, and finally the advantages and disadvantages of its implementation is analyzed. The findings indicate that the model applied in Colombia to issue an electronic billing in sending and receiving process, is not complex, but it requires a small adequate infrastructure and trained personnel to reach all sectors, especially the micro and business which is the largest business network in the country.

  5. Evaluation and modeling of the parameters affecting fluoride toxicity level in aquatic environments by bioassay method

    Directory of Open Access Journals (Sweden)

    Hamid Reza Shamsollahi

    2014-04-01

    Full Text Available Background: Fluoride exists in various forms in nature and water resources. , The rising level of fluoride in water resources due to discharge of industrial effluents can cause toxicity in aquatic organisms. To prevent toxicity, it is necessary to determine maximum fluoride toxicity as well as effluent discharge limits. The aim of this study was to determine the maximum fluoride toxicity and the factors affecting fluoride toxicity to provide a model in order to determine the effluent discharge limits. Methods: Daphnia magna bioassay in the absence of confounding factors was used to determine the maximum level of fluoride toxicity. Then, bioassay was repeated in the presence of the confounding factors (hardness, temperature and exposure time to determine their effects. Results: In the absence of intervening factors, fluoride LC50 levels determined after 24, 48 and 72 hours exposure were 4.9, 46.5 and 38.7 mg/l, respectively.. Also, the influence of confounding factors on LC50 values was reported significant by Minitab software. Conclusion: Increasing the water hardness reduced fluoride toxicity, and increasing the water temperature and exposure time increased fluoride toxicity in aquatic environments. Therefore, while determining the wastewater discharge limit in terms of fluoride concentration, it is essential to take the effect of confounding factors on fluoride toxicity into account in order to prevent toxicity in the open water resources.

  6. Electron beam irradiation of textile effluents and non-ionic ethoxylated surfactant for toxicity and color removal

    International Nuclear Information System (INIS)

    Sole, Stephanie V. Del; Garcia, Vanessa S.G.; Boiani, Nathalia F.; Rosa, Jorge M.; Andrade e Silva, Leonardo G. de; Borrely, Sueli I.

    2017-01-01

    Textile industry has an expressive scenario in the world economy and Brazil is the 5 th in the textile production. By 2015, Brazilian textile production represented US $ 39.3 billion, accounting for more than 1.8 million tons of fabric (ABIT, 2017). The effluents from textile industry are highlighted by quantity of wastewater discharged and variety of substances (dyes, bleaching agents, surfactants, salts, acids, among others). Such compounds often prove to be toxic to aquatic biota. This present study aims to assess toxicity of whole effluents, before and after irradiation (by electron beam accelerator, EBI). In addition, the reduction of the effluent color after irradiation is also very important. Daphnia similis and Vibrio fischeri were the biological systems applied for toxicity evaluations. Previous results demonstrated the surfactant as the main toxic compound, in the untreated and irradiated forms, EC 50 = 0.44 ppm ± 0.02 (untreated); EC 50 = 0.46 % ± 0.07 (irradiated). The irradiation was effective in reducing the color of the effluent, starting from 0.5 kGy. EB radiation may be proposed as an alternative treatment for the final effluent from textile processing, mainly for reuse purposes. (author)

  7. Electron beam irradiation of textile effluents and non-ionic ethoxylated surfactant for toxicity and color removal

    Energy Technology Data Exchange (ETDEWEB)

    Sole, Stephanie V. Del; Garcia, Vanessa S.G.; Boiani, Nathalia F.; Rosa, Jorge M.; Andrade e Silva, Leonardo G. de; Borrely, Sueli I., E-mail: vanessagranadeiro@gmail.com, E-mail: steh.vdsole@gmail.com, E-mail: jotarosa@hotmail.com [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); SENAI, Faculdade de Tecnologia Antoine Skaf, Sao Paulo, SP (Brazil)

    2017-11-01

    Textile industry has an expressive scenario in the world economy and Brazil is the 5{sup th} in the textile production. By 2015, Brazilian textile production represented US $ 39.3 billion, accounting for more than 1.8 million tons of fabric (ABIT, 2017). The effluents from textile industry are highlighted by quantity of wastewater discharged and variety of substances (dyes, bleaching agents, surfactants, salts, acids, among others). Such compounds often prove to be toxic to aquatic biota. This present study aims to assess toxicity of whole effluents, before and after irradiation (by electron beam accelerator, EBI). In addition, the reduction of the effluent color after irradiation is also very important. Daphnia similis and Vibrio fischeri were the biological systems applied for toxicity evaluations. Previous results demonstrated the surfactant as the main toxic compound, in the untreated and irradiated forms, EC 50 = 0.44 ppm ± 0.02 (untreated); EC 50 = 0.46 % ± 0.07 (irradiated). The irradiation was effective in reducing the color of the effluent, starting from 0.5 kGy. EB radiation may be proposed as an alternative treatment for the final effluent from textile processing, mainly for reuse purposes. (author)

  8. Modeling ion sensing in molecular electronics

    Science.gov (United States)

    Chen, Caroline J.; Smeu, Manuel; Ratner, Mark A.

    2014-02-01

    We examine the ability of molecules to sense ions by measuring the change in molecular conductance in the presence of such charged species. The detection of protons (H+), alkali metal cations (M+), calcium ions (Ca2+), and hydronium ions (H3O+) is considered. Density functional theory (DFT) is used within the Keldysh non-equilibrium Green's function framework (NEGF) to model electron transport properties of quinolinedithiol (QDT, C9H7NS2), bridging Al electrodes. The geometry of the transport region is relaxed with DFT. The transport properties of the device are modeled with NEGF-DFT to determine if this device can distinguish among the M+ + QDT species containing monovalent cations, where M+ = H+, Li+, Na+, or K+. Because of the asymmetry of QDT in between the two electrodes, both positive and negative biases are considered. The electron transmission function and conductance properties are simulated for electrode biases in the range from -0.5 V to 0.5 V at increments of 0.1 V. Scattering state analysis is used to determine the molecular orbitals that are the main contributors to the peaks in the transmission function near the Fermi level of the electrodes, and current-voltage relationships are obtained. The results show that QDT can be used as a proton detector by measuring transport through it and can conceivably act as a pH sensor in solutions. In addition, QDT may be able to distinguish among different monovalent species. This work suggests an approach to design modern molecular electronic conductance sensors with high sensitivity and specificity using well-established quantum chemistry.

  9. Model based design of electronic throttle control

    Science.gov (United States)

    Cherian, Fenin; Ranjan, Ashish; Bhowmick, Pathikrit; Rammohan, A.

    2017-11-01

    With the advent of torque based Engine Management Systems, the precise control and robust performance of the throttle body becomes a key factor in the overall performance of the vehicle. Electronic Throttle Control provides benefits such as improved air-fuel ratio for improving the vehicle performance and lower exhausts emissions to meet the stringent emission norms. Modern vehicles facilitate various features such as Cruise Control, Traction Control, Electronic Stability Program and Pre-crash systems. These systems require control over engine power without driver intervention, which is not possible with conventional mechanical throttle system. Thus these systems are integrated to function with the electronic throttle control. However, due to inherent non-linearities in the throttle body, the control becomes a difficult task. In order to eliminate the influence of this hysteresis at the initial operation of the butterfly valve, a control to compensate the shortage must be added to the duty required for starting throttle operation when the initial operation is detected. Therefore, a lot of work is being done in this field to incorporate the various nonlinearities to achieve robust control. In our present work, the ETB was tested to verify the working of the system. Calibration of the TPS sensors was carried out in order to acquire accurate throttle opening angle. The response of the calibrated system was then plotted against a step input signal. A linear model of the ETB was prepared using Simulink and its response was compared with the experimental data to find out the initial deviation of the model from the actual system. To reduce this deviation, non-linearities from existing literature were introduced to the system and a response analysis was performed to check the deviation from the actual system. Based on this investigation, an introduction of a new nonlinearity parameter can be used in future to reduce the deviation further making the control of the ETB more

  10. Potential carcinogenicity predicted by computational toxicity evaluation of thiophosphate pesticides using QSTR/QSCarciAR model.

    Science.gov (United States)

    Petrescu, Alina-Maria; Ilia, Gheorghe

    2017-07-01

    This study presents in silico prediction of toxic activities and carcinogenicity, represented by the potential carcinogenicity DSSTox/DBS, based on vector regression with a new Kernel activity, and correlating the predicted toxicity values through a QSAR model, namely: QSTR/QSCarciAR (quantitative structure toxicity relationship/quantitative structure carcinogenicity-activity relationship) described by 2D, 3D descriptors and biological descriptors. The results showed a connection between carcinogenicity (compared to the structure of a compound) and toxicity, as a basis for future studies on this subject, but each prediction is based on structurally similar compounds and the reactivation of the substructures of these compounds.

  11. A Conceptual Framework for Predicting the Toxicity of Reactive Chemicals: Modeling Soft Electrophilicity

    Science.gov (United States)

    Although the literature is replete with QSAR models developed for many toxic effects caused by reversible chemical interactions, the development of QSARs for the toxic effects of reactive chemicals lacks a consistent approach. While limitations exit, an appropriate starting-point...

  12. EFFECTS OF WATER CHEMISTRY ON COPPER TOXICITY - WHAT'S MISSING FROM CURRENT MODELS?

    Science.gov (United States)

    Current models for the acute toxicity of cationic metals to aquatic organisms focus on the binding of free metal ions to gill surfaces. This binding, and the resultant toxicity, can be reduced by metal-complexing ligands in the exposure water, which lower the activity of the free...

  13. Development of biotic ligand models for chronic manganese toxicity to fish, invertebrates, and algae.

    Science.gov (United States)

    Peters, Adam; Lofts, Stephen; Merrington, Graham; Brown, Bruce; Stubblefield, William; Harlow, Keven

    2011-11-01

    Ecotoxicity tests were performed with fish, invertebrates, and algae to investigate the effect of water quality parameters on Mn toxicity. Models were developed to describe the effects of Mn as a function of water quality. Calcium (Ca) has a protective effect on Mn toxicity for both fish and invertebrates, and magnesium (Mg) also provides a protective effect for invertebrates. Protons have a protective effect on Mn toxicity to algae. The models derived are consistent with models of the toxicity of other metals to aquatic organisms in that divalent cations can act as competitors to Mn toxicity in fish and invertebrates, and protons act as competitors to Mn toxicity in algae. The selected models are able to predict Mn toxicity to the test organisms to within a factor of 2 in most cases. Under low-pH conditions invertebrates are the most sensitive taxa, and under high-pH conditions algae are most sensitive. The point at which algae become more sensitive than invertebrates depends on the Ca concentration and occurs at higher pH when Ca concentrations are low, because of the sensitivity of invertebrates under these conditions. Dissolved organic carbon concentrations have very little effect on the toxicity of Mn to aquatic organisms. Copyright © 2011 SETAC.

  14. Exposure Space: Integrating Exposure Data and Modeling with Toxicity Information

    Science.gov (United States)

    Recent advances have been made in high-throughput (HTP) toxicity testing, e.g. from ToxCast, which will ultimately be combined with HTP predictions of exposure potential to support next-generation chemical safety assessment. Rapid exposure methods are essential in selecting chemi...

  15. Predictive Modeling of Apical Toxicity Endpoints Using Data ...

    Science.gov (United States)

    The US EPA and other regulatory agencies face a daunting challenge of evaluating potential toxicity for tens of thousands of environmental chemicals about which little is currently known. The EPA’s ToxCast program is testing a novel approach to this problem by screening compounds using a variety of in vitro assays and using the results to prioritize chemicals for further, more detailed testing. Phase I of ToxCast is testing 320 chemicals (mainly pesticide active ingredients) against ~400 cell-based and biochemical assays. In order to anchor these studies, we are using in vivo guideline study data for subchronic, chronic, cancer, reproductive and developmental endpoints. This data is compiled in the EPA toxicity reference database, ToxRefDB. The main goal of ToxCast is the discovery and validation of “signatures” linking in vitro assay data to in vivo toxicity endpoints. These signatures will be collections of assays that are correlated with particular endpoints. These assay collections should also help define molecular-and cellular-level mechanisms of toxicity. This talk will discuss our strategy to use a combination of statistical and machine learning methods, coupled with biochemical network or systems biology approaches. Our initial examples will focus signatures for endpoints from 2 year rodent cancer bioassays. Most of the data we have analyzed is in dose or concentration response series, so to effectively use this data we have developed novel appro

  16. A Bayesian network model for predicting aquatic toxicity mode of action using two dimensional theoretical molecular descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Carriger, John F. [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States); Martin, Todd M. [U.S. Environmental Protection Agency, Office of Research and Development, Sustainable Technology Division, Cincinnati, OH, 45220 (United States); Barron, Mace G., E-mail: barron.mace@epa.gov [U.S. Environmental Protection Agency, Office of Research and Development, Gulf Ecology Division, Gulf Breeze, FL, 32561 (United States)

    2016-11-15

    Highlights: • A Bayesian network was developed to classify chemical mode of action (MoA). • The network was based on the aquatic toxicity MoA for over 1000 chemicals. • A Markov blanket algorithm selected a subset of theoretical molecular descriptors. • Sensitivity analyses found influential descriptors for classifying the MoAs. • Overall precision of the Bayesian MoA classification model was 80%. - Abstract: The mode of toxic action (MoA) has been recognized as a key determinant of chemical toxicity, but development of predictive MoA classification models in aquatic toxicology has been limited. We developed a Bayesian network model to classify aquatic toxicity MoA using a recently published dataset containing over one thousand chemicals with MoA assignments for aquatic animal toxicity. Two dimensional theoretical chemical descriptors were generated for each chemical using the Toxicity Estimation Software Tool. The model was developed through augmented Markov blanket discovery from the dataset of 1098 chemicals with the MoA broad classifications as a target node. From cross validation, the overall precision for the model was 80.2%. The best precision was for the AChEI MoA (93.5%) where 257 chemicals out of 275 were correctly classified. Model precision was poorest for the reactivity MoA (48.5%) where 48 out of 99 reactive chemicals were correctly classified. Narcosis represented the largest class within the MoA dataset and had a precision and reliability of 80.0%, reflecting the global precision across all of the MoAs. False negatives for narcosis most often fell into electron transport inhibition, neurotoxicity or reactivity MoAs. False negatives for all other MoAs were most often narcosis. A probabilistic sensitivity analysis was undertaken for each MoA to examine the sensitivity to individual and multiple descriptor findings. The results show that the Markov blanket of a structurally complex dataset can simplify analysis and interpretation by

  17. Towards Global QSAR Model Building for Acute Toxicity: Munro Database Case Study

    Directory of Open Access Journals (Sweden)

    Swapnil Chavan

    2014-10-01

    Full Text Available A series of 436 Munro database chemicals were studied with respect to their corresponding experimental LD50 values to investigate the possibility of establishing a global QSAR model for acute toxicity. Dragon molecular descriptors were used for the QSAR model development and genetic algorithms were used to select descriptors better correlated with toxicity data. Toxic values were discretized in a qualitative class on the basis of the Globally Harmonized Scheme: the 436 chemicals were divided into 3 classes based on their experimental LD50 values: highly toxic, intermediate toxic and low to non-toxic. The k-nearest neighbor (k-NN classification method was calibrated on 25 molecular descriptors and gave a non-error rate (NER equal to 0.66 and 0.57 for internal and external prediction sets, respectively. Even if the classification performances are not optimal, the subsequent analysis of the selected descriptors and their relationship with toxicity levels constitute a step towards the development of a global QSAR model for acute toxicity.

  18. Removal of toxicity the pharmaceutical propranolol and your mixture with fluoxetine hydrochloride in aqueous solution using radiation with electron beam

    International Nuclear Information System (INIS)

    Boiani, Nathalia Fonseca

    2016-01-01

    Environmental health has been damage due to incorrect disposal of products and by-products. Among emerging pollutants it is possible to account with several pharmaceuticals, causing those problems when disposed in the environment by effluents. Conventional processing techniques are insufficient in removal of the pharmaceuticals, for having resistant waste and low biodegradability. Thus the advanced oxidation processes have been studied as an alternative for the treatment of different types of effluents. The objective of this study was to apply the process of irradiation with electron beam in order to reduce the toxic effects of propranolol, and the mixture with fluoxetine hydrochloride in aqueous solution. Ecotoxicological tests conducted with propranolol, and the mixture with fluoxetine hydrochloride, for Daphnia similis microcrustacean, and the Vibrio fischeri bacterium. It was observed that D. similis was more sensitive to propranolol drug and to the mixture, when compared to bacterium V.fischeri. After being subjected to the treatment with ionizing radiation, all applied doses to the propranolol and the mixture, showed significant reduction of toxicity, for D. similis. Different were the results for V. fischeri, when only 5.0 kGy reduced toxicity to propranolol. The mixture of pharmaceuticals required 2.5 and 5.0 kGy for reducing toxicity. 5.0 kGy showed the best removal efficiency for toxicity: 79.94 % for D. similis and 15.64 % for V. fischeri, when exposed to propranolol. The mixture reduction efficacy were 81.59% and 26.93 % for D.similis and V.fischeri, respectively. (author)

  19. Integration into Big Data: First Steps to Support Reuse of Comprehensive Toxicity Model Modules (SOT)

    Science.gov (United States)

    Data surrounding the needs of human disease and toxicity modeling are largely siloed limiting the ability to extend and reuse modules across knowledge domains. Using an infrastructure that supports integration across knowledge domains (animal toxicology, high-throughput screening...

  20. Model Order Reduction for Electronic Circuits:

    DEFF Research Database (Denmark)

    Hjorth, Poul G.; Shontz, Suzanne

    Electronic circuits are ubiquitous; they are used in numerous industries including: the semiconductor, communication, robotics, auto, and music industries (among many others). As products become more and more complicated, their electronic circuits also grow in size and complexity. This increased...

  1. Human health and ecological toxicity potentials due to heavy metal content in waste electronic devices with flat panel displays

    International Nuclear Information System (INIS)

    Lim, Seong-Rin; Schoenung, Julie M.

    2010-01-01

    Display devices such as cathode-ray tube (CRT) televisions and computer monitors are known to contain toxic substances and have consequently been banned from disposal in landfills in the State of California and elsewhere. New types of flat panel display (FPD) devices, millions of which are now purchased each year, also contain toxic substances, but have not previously been systematically studied and compared to assess the potential impact that could result from their ultimate disposal. In the current work, the focus is on the evaluation of end-of-life toxicity potential from the heavy metal content in select FPD devices with the intent to inform material selection and design-for-environment (DfE) decisions. Specifically, the metals antimony, arsenic, barium, beryllium, cadmium, chromium, cobalt, copper, lead, mercury, molybdenum, nickel, selenium, silver, vanadium, and zinc in plasma TVs, LCD (liquid crystal display) TVs, LCD computer monitors and laptop computers are considered. The human health and ecotoxicity potentials are evaluated through a life cycle assessment perspective by combining data on the respective heavy metal contents, the characterization factors in the U.S. EPA Tool for the Reduction and Assessment of Chemical and other environmental Impacts (TRACI), and a pathway and impact model. Principal contributors to the toxicity potentials are lead, arsenic, copper, and mercury. Although the heavy metal content in newer flat panel display devices creates less human health toxicity potential than that in CRTs, for ecological toxicity, the new devices are worse, especially because of the mercury in LCD TVs and the copper in plasma TVs.

  2. Human health and ecological toxicity potentials due to heavy metal content in waste electronic devices with flat panel displays.

    Science.gov (United States)

    Lim, Seong-Rin; Schoenung, Julie M

    2010-05-15

    Display devices such as cathode-ray tube (CRT) televisions and computer monitors are known to contain toxic substances and have consequently been banned from disposal in landfills in the State of California and elsewhere. New types of flat panel display (FPD) devices, millions of which are now purchased each year, also contain toxic substances, but have not previously been systematically studied and compared to assess the potential impact that could result from their ultimate disposal. In the current work, the focus is on the evaluation of end-of-life toxicity potential from the heavy metal content in select FPD devices with the intent to inform material selection and design-for-environment (DfE) decisions. Specifically, the metals antimony, arsenic, barium, beryllium, cadmium, chromium, cobalt, copper, lead, mercury, molybdenum, nickel, selenium, silver, vanadium, and zinc in plasma TVs, LCD (liquid crystal display) TVs, LCD computer monitors and laptop computers are considered. The human health and ecotoxicity potentials are evaluated through a life cycle assessment perspective by combining data on the respective heavy metal contents, the characterization factors in the U.S. EPA Tool for the Reduction and Assessment of Chemical and other environmental Impacts (TRACI), and a pathway and impact model. Principal contributors to the toxicity potentials are lead, arsenic, copper, and mercury. Although the heavy metal content in newer flat panel display devices creates less human health toxicity potential than that in CRTs, for ecological toxicity, the new devices are worse, especially because of the mercury in LCD TVs and the copper in plasma TVs. Copyright (c) 2009 Elsevier B.V. All rights reserved.

  3. Modelling the effects of toxic metal mixtures on the reproduction of Eisenia veneta in different types of soil

    OpenAIRE

    Sdepanian, Stephanie

    2011-01-01

    Previously, toxicity studies have mainly focused on the responses of organisms to single toxicants; however the importance of studying mixtures of toxicants is now being recognised, along with the importance of speciation as a modifier of toxic effect. The aim of this study was to improve our understanding of the toxic response of the compost worm Eisenia veneta to cadmium, copper and zinc by integrating understanding of speciation effects into existing mixture models. Adult earthworm tests w...

  4. Modeling Electronic Properties of Complex Oxides

    Science.gov (United States)

    Krishnaswamy, Karthik

    Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schrodinger-Poisson (SP) simulation (Abstract shortened by ProQuest.

  5. On the Computation of Secondary Electron Emission Models

    OpenAIRE

    Clerc, Sebastien; Dennison, JR; Hoffmann, Ryan; Abbott, Jonathon

    2006-01-01

    Secondary electron emission is a critical contributor to the charge particle current balance in spacecraft charging. Spacecraft charging simulation codes use a parameterized expression for the secondary electron (SE) yield delta(Eo) as a function of the incident electron energy Eo. Simple three-step physics models of the electron penetration, transport, and emission from a solid are typically expressed in terms of the incident electron penetration depth at normal incidence R(Eo) and the mean ...

  6. A Model for Teaching Electronic Commerce Students

    Directory of Open Access Journals (Sweden)

    Howard C. Woodard

    2002-10-01

    Full Text Available The teaching of information technology in an ever-changing world at universities presents a challenge. Are courses taught as concepts, while ignoring hands-on courses, leaving the hands-on classes to the technical colleges or trade schools? Does this produce the best employees for industry or give students the knowledge and skills necessary to function in a high-tech world? At GeorgiaCollege & StateUniversity (GC&SU a model was developed that combines both concepts and practical hands-on skill to meet this challenge. Using this model, a program was developed that consists of classroom lecture of concepts as well as practical hands-on exercises for mastering the knowledge and developing the skills necessary to succeed in the high-tech world of electronic commerce. The students become productive day one of a new job assignment. This solves the problem of students having the "book knowledge" but not knowing how to apply what has been learned.

  7. Model of electron capture in low-temperature glasses

    International Nuclear Information System (INIS)

    Bartczak, W.M.; Swiatla, D.; Kroh, J.

    1983-01-01

    The new model of electron capture by a statistical variety of traps in glassy matrices is proposed. The electron capture is interpreted as the radiationless transition (assisted by multiphonon emission) of the mobile electron to the localized state in the trap. The conception of 'unfair' and 'fair' traps is introduced. The 'unfair' trap captures the mobile electron by the shallow excited state. In contrast, the 'fair' trap captures the electron by the ground state. The model calculations of the statistical distributions of the occupied electron traps are presented and discussed with respect to experimental results. (author)

  8. Toxicity of chlortetracycline and its metal complexes to model microorganisms in wastewater sludge.

    Science.gov (United States)

    Pulicharla, Rama; Das, Ratul Kumar; Brar, Satinder Kaur; Drogui, Patrick; Sarma, Saurabh Jyoti; Verma, Mausam; Surampalli, Rao Y; Valero, Jose R

    2015-11-01

    Complexation of antibiotics with metals is a well-known phenomenon. Wastewater treatment plants contain metals and antibiotics, thus it is essential to know the effect of these complexes on toxicity towards microorganisms, typically present in secondary treatment processes. In this study, stability constants and toxicity of chlortetracycline (CTC) and metal (Ca, Mg, Cu and Cr) complexes were investigated. The calculated stability constants of CTC-metal complexes followed the order: Mg-CTC>Ca-CTC>Cu-CTC>Cr-CTC. Gram positive Bacillus thuringiensis (Bt) and Gram negative Enterobacter aerogenes (Ea) bacteria were used as model microorganisms to evaluate the toxicity of CTC and its metal complexes. CTC-metal complexes were more toxic than the CTC itself for Bt whereas for Ea, CTC and its metal complexes showed similar toxicity. In contrast, CTC spiked wastewater sludge (WWS) did not show any toxic effect compared to synthetic sewage. This study provides evidence that CTC and its metal complexes are toxic to bacteria when they are biologically available. As for WWS, CTC was adsorbed to solid part and was not biologically available to show measurable toxic effects. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Treatment of toxic gases SO2 and NO X by electron beam irradiation

    International Nuclear Information System (INIS)

    Castro Rubio Poli, D. de; Vieira, J.M.; Campos, C.A. de.

    1993-01-01

    The removal of S O 2 and N O x by electron beam irradiation will be studied using a small scale flow system which is being set up in order to obtain basic data for the process technical and economical feasibility concerning industrial applications. The gas irradiation will be performed using a Electron Beam Accelerator with 1,5 MeV power, 25 m A current from Radiation Dynamics, Inc. USA. (author)

  10. Research on lightning stroke model and characteristics of electronic transformer

    Directory of Open Access Journals (Sweden)

    Li Mu

    2018-01-01

    Full Text Available In order to improve the reliability of power supply, a large number of electronic voltage and current transformers are used in digital substations. In this paper, the mathematical model of the electronic transformer is analyzed firstly, and its circuit model is given. According to the difference of working characteristics between voltage transformer and current transformer, the circuit model of voltage type electronic transformer and current type electronic transformer is given respectively. By analyzing their broadband transmission characteristics, the accuracy of the model is verified, and their lightning analysis models are obtained.

  11. 20180311 - Variability of LD50 Values from Rat Oral Acute Toxicity Studies: Implications for Alternative Model Development (SOT)

    Science.gov (United States)

    Alternative models developed for estimating acute systemic toxicity are generally evaluated using in vivo LD50 values. However, in vivo acute systemic toxicity studies can produce variable results, even when conducted according to accepted test guidelines. This variability can ma...

  12. Estimating the Potential Toxicity of Chemicals Associated with Hydraulic Fracturing Operations Using Quantitative Structure-Activity Relationship Modeling

    Science.gov (United States)

    Researchers facilitated evaluation of chemicals that lack chronic oral toxicity values using a QSAR model to develop estimates of potential toxicity for chemicals used in HF fluids or found in flowback or produced water

  13. Metal-tolerant thermophiles: metals as electron donors and acceptors, toxicity, tolerance and industrial applications.

    Science.gov (United States)

    Ranawat, Preeti; Rawat, Seema

    2018-02-01

    Metal-tolerant thermophiles are inhabitants of a wide range of extreme habitats like solfatara fields, hot springs, mud holes, hydrothermal vents oozing out from metal-rich ores, hypersaline pools and soil crusts enriched with metals and other elements. The ability to withstand adverse environmental conditions, like high temperature, high metal concentration and sometimes high pH in their niche, makes them an interesting subject for understanding mechanisms behind their ability to deal with multiple duress simultaneously. Metals are essential for biological systems, as they participate in biochemistries that cannot be achieved only by organic molecules. However, the excess concentration of metals can disrupt natural biogeochemical processes and can impose toxicity. Thermophiles counteract metal toxicity via their unique cell wall, metabolic factors and enzymes that carry out metal-based redox transformations, metal sequestration by metallothioneins and metallochaperones as well as metal efflux. Thermophilic metal resistance is heterogeneous at both genetic and physiology levels and may be chromosomally, plasmid or transposon encoded with one or more genes being involved. These effective response mechanisms either individually or synergistically make proliferation of thermophiles in metal-rich habitats possibly. This article presents the state of the art and future perspectives of responses of thermophiles to metals at genetic as well as physiological levels.

  14. A novel approach for reducing toxic emissions during high temperature processing of electronic waste.

    Science.gov (United States)

    Saini, R; Khanna, R; Dutta, R K; Cayumil, R; Ikram-Ul-Haq, M; Agarwala, V; Ellamparuthy, G; Jayasankar, K; Mukherjee, P S; Sahajwalla, V

    2017-06-01

    A novel approach is presented to capture some of the potentially toxic elements (PTEs), other particulates and emissions during the heat treatment of e-waste using alumina adsorbents. Waste PCBs from mobile phones were mechanically crushed to sizes less than 1mm; their thermal degradation was investigated using thermo-gravimetric analysis. Observed weight loss was attributed to the degradation of polymers and the vaporization of organic constituents and volatile metals. The sample assembly containing PCB powder and adsorbent was heat treated at 600°C for times ranging between 10 and 30min with air, nitrogen and argon as carrier gases. Weight gains up to ∼17% were recorded in the adsorbent thereby indicating the capture of significant amounts of particulates. The highest level of adsorption was observed in N 2 atmosphere for small particle sizes of alumina. SEM/EDS results on the adsorbent indicated the presence of Cu, Pb, Si, Mg and C. These studies were supplemented with ICP-OES analysis to determine the extent of various species captured as a function of operating parameters. This innovative, low-cost approach has the potential for utilization in the informal sector and/or developing countries, and could play a significant role in reducing toxic emissions from e-waste processing towards environmentally safe limits. Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. Per- and polyfluoro toxicity (LC(50) inhalation) study in rat and mouse using QSAR modeling.

    Science.gov (United States)

    Bhhatarai, Barun; Gramatica, Paola

    2010-03-15

    Fully or partially fluorinated compounds, known as per- and polyfluorinated chemicals are widely distributed in the environment and released because of their use in different household and industrial products. Few of these long chain per- and polyfluorinated chemicals are classified as emerging pollutants, and their environmental and toxicological effects are unveiled in the literature. This has diverted the production of long chain compounds, considered as more toxic, to short chains, but concerns regarding the toxicity of both types of per- and polyfluorinated chemicals are alarming. There are few experimental data available on the environmental behavior and toxicity of these compounds, and moreover, toxicity profiles are found to be different for the types of animals and species used. Quantitative structure-activity relationship (QSAR) is applied to a combination of short and long chain per- and polyfluorinated chemicals, for the first time, to model and predict the toxicity on two species of rodents, rat (Rattus) and mouse (Mus), by modeling inhalation (LC(50)) data. Multiple linear regression (MLR) models using the ordinary-least-squares (OLS) method, based on theoretical molecular descriptors selected by genetic algorithm (GA), were used for QSAR studies. Training and prediction sets were prepared a priori, and these sets were used to derive statistically robust and predictive (both internally and externally) models. The structural applicability domain (AD) of the model was verified on a larger set of per- and polyfluorinated chemicals retrieved from different databases and journals. The descriptors involved, the similarities, and the differences observed between models pertaining to the toxicity related to the two species are discussed. Chemometric methods such as principal component analysis (PCA) and multidimensional scaling (MDS) were used to select most toxic compounds from those within the AD of both models, which will be subjected to experimental tests

  16. Cosmic-ray electrons in the closed-galaxy model

    International Nuclear Information System (INIS)

    Badhwar, G.D.; Stephens, S.A.

    1976-01-01

    We have examined the consequences of the ''closed galaxy'' cosmic-ray confinement model of Rasmussen and Peters with regard to the electron component of cosmic rays. It is found that the predictions of this model are inconsistent with the observed intensity and charge composition of electrons. The model is also inconsistent with the galactic radio emission

  17. Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory.

    Science.gov (United States)

    Concu, Riccardo; Kleandrova, Valeria V; Speck-Planche, Alejandro; Cordeiro, M Natália D S

    2017-09-01

    Nanoparticles (NPs) are part of our daily life, having a wide range of applications in engineering, physics, chemistry, and biomedicine. However, there are serious concerns regarding the harmful effects that NPs can cause to the different biological systems and their ecosystems. Toxicity testing is an essential step for assessing the potential risks of the NPs, but the experimental assays are often very expensive and usually too slow to flag the number of NPs that may cause adverse effects. In silico models centered on quantitative structure-activity/toxicity relationships (QSAR/QSTR) are alternative tools that have become valuable supports to risk assessment, rationalizing the search for safer NPs. In this work, we develop a unified QSTR-perturbation model based on artificial neural networks, aimed at simultaneously predicting general toxicity profiles of NPs under diverse experimental conditions. The model is derived from 54,371 NP-NP pair cases generated by applying the perturbation theory to a set of 260 unique NPs, and showed an accuracy higher than 97% in both training and validation sets. Physicochemical interpretation of the different descriptors in the model are additionally provided. The QSTR-perturbation model is then employed to predict the toxic effects of several NPs not included in the original dataset. The theoretical results obtained for this independent set are strongly consistent with the experimental evidence found in the literature, suggesting that the present QSTR-perturbation model can be viewed as a promising and reliable computational tool for probing the toxicity of NPs.

  18. The electronic-commerce-oriented virtual merchandise model

    Science.gov (United States)

    Fang, Xiaocui; Lu, Dongming

    2004-03-01

    Electronic commerce has been the trend of commerce activities. Providing with Virtual Reality interface, electronic commerce has better expressing capacity and interaction means. But most of the applications of virtual reality technology in EC, 3D model is only the appearance description of merchandises. There is almost no information concerned with commerce information and interaction information. This resulted in disjunction of virtual model and commerce information. So we present Electronic Commerce oriented Virtual Merchandise Model (ECVMM), which combined a model with commerce information, interaction information and figure information of virtual merchandise. ECVMM with abundant information provides better support to information obtainment and communication in electronic commerce.

  19. Lessons on electronic decoherence in molecules from exact modeling

    Science.gov (United States)

    Hu, Wenxiang; Gu, Bing; Franco, Ignacio

    2018-04-01

    Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.

  20. Are Free Ion Activity Models Sufficient Alternatives to Biotic Ligand Models in Evaluating Metal Toxic Impacts in Terrestrial Environments?

    DEFF Research Database (Denmark)

    Owsianiak, Mikolaj; Rosenbaum, Ralph K.; Larsen, Henrik Fred

    Metal partitioning between solid and aqueous phases and speciation in soil pore water control the bioavailability of toxic forms of metals, while protons and base cations can mitigate metal ecotoxicity by competitive interactions with biotic ligands. e employment of BLMs to evaluate toxicity...... potential of metals in soils results in site-specic toxicity scores due to large variability of soil properties and dierences in ionic composition. Unfortunately, terrestrial BMLs are available only for few metals and few organisms, thus their applicability to hazard ranking or toxic impact assessment...... is low and alternatives must be found. In this study, we compared published terrestrial BLMs and their potential alternatives such as free ion activity models (FIAM), for applicability in addressing metal toxic impacts in terrestrial environments. A set of 1300 soils representative for the whole world...

  1. Ecotoxicity interspecies QAAR models from Daphnia toxicity of pharmaceuticals and personal care products.

    Science.gov (United States)

    Sangion, A; Gramatica, P

    2016-10-01

    Pharmaceutical and Personal Care Products (PPCPs) became a class of contaminants of emerging concern because are ubiquitously detected in surface water and soil, where they can affect wildlife. Ecotoxicological data are only available for a few PPCPs, thus modelling approaches are essential tools to maximize the information contained in the existing data. In silico methods may be helpful in filling data gaps for the toxicity of PPCPs towards various ecological indicator organisms. The good correlation between toxicity toward Daphnia magna and those on two fish species (Pimephales promelas and Oncorhynchus mykiss), improved by the addition of one theoretical molecular descriptor, allowed us to develop predictive models to investigate the relationship between toxicities in different species. The aim of this work is to propose quantitative activity-activity relationship (QAAR) models, developed in QSARINS and validated for their external predictivity. Such models can be used to predict the toxicity of PPCPs to a particular species using available experimental toxicity data from a different species, thus reducing the tests on organisms of higher trophic level. Similarly, good QAAR models, implemented by molecular descriptors to improve the quality, are proposed here for fish interspecies. We also comment on the relevance of autocorrelation descriptors in improving all studied interspecies correlations.

  2. VHDL Model of Electronic-Lock System

    Directory of Open Access Journals (Sweden)

    J. Noga

    2000-04-01

    Full Text Available The paper describes the design of an electronic-lock system which wascompleted as part of the Basic VHDL course in the Department of Controland Measurement Faculty of Electrical Engineering and Informatics,Technical University of Ostrava, Czech Republic in co-operation withthe Department if Electronic Engineering, University of Hull, GreatBritain in the frame of TEMPUS project no. S_JEP/09468-95.

  3. Toxicоlogical evaluation of the plant products using Brine Shrimp (Artemia salina L. model

    Directory of Open Access Journals (Sweden)

    Меntor R. Hamidi

    2014-04-01

    Full Text Available Many natural products could serve as the starting point in the development of modern medicines because of their numerous biological and pharmacological activities. However, some of them are known to carry toxicological properties as well. In order to achieve a safe treatment with plant products, numerous research studies have recently been focused on both pharmacology and toxicity of medicinal plants. Moreover, these studies employed efforts for alternative biological assays. Brine Shrimp Lethality Assay is the most convenient system for monitoring biological activities of various plant species. This method is very useful for preliminary assessment of toxicity of the plant extracts. Rapidness, simplicity and low requirements are several advantages of this assay. However, several conditions need to be completed, especially in the means of standardized experimental conditions (temperature, pH of the medium, salinity, aeration and light. The toxicity of herbal extracts using this assay has been determined in a concentration range of 10, 100 and 1000 µg/ml of the examined herbal extract. Most toxicity studies which use the Brine Shrimp Lethality Assay determine the toxicity after 24 hours of exposure to the tested sample. The median lethal concentration (LC50 of the test samples is obtained by a plot of percentage of the dead shrimps against the logarithm of the sample concentration. LC50 values are estimated using a probit regression analysis and compared with either Meyer’s or Clarkson’s toxicity criteria. Furthermore, the positive correlation between Meyer’s toxicity scale for Artemia salina and Gosselin, Smith and Hodge’s toxicity scale for higher animal models confirmed that the Brine Shrimp Lethality Assay is an excellent predictive tool for the toxic potential of plant extracts in humans.

  4. Use of the caco-2 model in the screening of polluting substance toxicity.

    Science.gov (United States)

    Velarde, G; Ait-Aissa, S; Gillet, C; Rogerieux, F; Lambre, C; Vindimian, E; Porcher, J M

    1999-01-01

    The aim of this work was to investigate the oral toxicity of representative chemicals chosen from each class of the list of 132 substances present in industrial effluents after the EEC Directive 76-464. Owing to its characterization as a model of the intestinal epithelium, the CaCo-2 cell line model was chosen. Cytotoxicity was assayed using the tetrazolium blue (MTT) test. For most of the substances, a linear correlation was observed between the octanol/water partition coefficient (log Kw) and the median inhibition concentration (IC(50)). This relationship between lipophilicity and toxicity is the hallmark of a narcotic mechanism of action. However, diethylamine appeared more toxic than the correlation would predict. Other amines were then tested (tert-butylamine, n-butylamine and benzylamine). All of these did not fit into the baseline correlation. The IC(50) were corrected by taking into account only the non-ionized, lipid insoluble, concentration at pH7.3. The amines still did not fit into the correlation, reinforcing the idea of a non-narcotic mechanism. The toxicity of a large number of substances can thus be predicted from their physico-chemical properties only when the substances exert a direct and non-specific effect. The amines appeared more toxic than substances with the same partition coefficient, showing that knowledge of the only lipophilicity is too restrictive to predict toxicity.

  5. Toxicity data for modeling impacts of oil components in an Arctic ecosystem

    NARCIS (Netherlands)

    Olsen, G.H.; Klok, C.; Hendriks, A.J.; Geraudie, P.; Hoop, de L.

    2013-01-01

    Ecological impact assessment modeling systems are valuable support tools for managing impacts from commercial activities on marine habitats and species. The inclusion of toxic effects modeling in these systems is predicated on the availability and quality of ecotoxicology data. Here we report on a

  6. Kinetic models for detection of toxicity in a microbial fuel cell based biosensor

    NARCIS (Netherlands)

    Stein, N.E.; Keesman, K.J.; Hamelers, H.V.M.; Straten, van G.

    2011-01-01

    Currently available models describing microbial fuel cell (MFC) polarization curves, do not describe the effect of the presence of toxic components. A bioelectrochemical model combined with enzyme inhibition kinetics, that describes the polarization curve of an MFC-based biosensor, was modified to

  7. GLOBOX : A spatially differentiated global fate, intake and effect model for toxicity assessment in LCA

    NARCIS (Netherlands)

    Wegener Sleeswijk, Anneke; Heijungs, Reinout

    GLOBOX is a model for the calculation of spatially differentiated LCA toxicity characterisation factors on a global scale. It can also be used for human and environmental risk assessment. The GLOBOX model contains equations for the calculation of fate, intake and effect factors, and equations for

  8. Predicting copper toxicity to different earthworm species using a multicomponent Freundlich model.

    Science.gov (United States)

    Qiu, Hao; Vijver, Martina G; He, Erkai; Peijnenburg, Willie J G M

    2013-05-07

    This study aimed to develop bioavailability models for predicting Cu toxicity to earthworms (Lumbricus rubellus, Aporrectodea longa, and Eisenia fetida) in a range of soils of varying properties. A multicomponent Freundlich model, complying with the basic assumption of the biotic ligands model, was used to relate Cu toxicity to the free Cu(2+) activity and possible protective cations in soil porewater. Median lethal concentrations (LC50s) of Cu based on the total Cu concentration varied in each species from soil to soil, reaching differences of approximately a factor 9 in L. rubellus, 49 in A. longa and 45 in E. fetida. The relative sensitivity of the earthworms to Cu in different soils followed the same order: L. rubellus > A. longa > E. fetida. Only pH not other cations (K(+), Ca(2+), Na(+), and Mg(2+)) were found to exert significant protective effects against Cu toxicity to earthworms. The Freundlich-type model in which the protective effects of pH were included, explained 84%, 94%, and 96% of variations in LC50s of Cu (expressed as free ion activity) for L. rubellus, A. longa, and E. fetida, respectively. Predicted LC50s never differed by a factor of more than 2 from the observed LC50s. External validation of the model showed a similar level of precision, even though toxicity data for other soil organisms and for different endpoints were used. The findings of the present study showed the possibility of extrapolating the developed toxicity models for one earthworm species to another species. Moreover, the Freundlich-type model in which the free Cu(2+) activity and pH in soil porewater are considered can even be used to predict toxicity for other soil invertebrates and plants.

  9. Inhibition of galactosamine cytotoxicity in an in vivo/in vitro hepatocellular toxicity model

    International Nuclear Information System (INIS)

    MacDonald, J.R.; Thayer, K.J.; White, C.

    1987-01-01

    A combined in vivo/in vitro model of galactosamine hepatotoxicity was employed to test whether previously reported cytoprotective actions of cystamine administration on galactosamine-induced hepatic injury in vivo could be attributed to a direct action of cystamine on toxicant-challenged hepatocytes. In this model, male Sprague-Dawley rats received a 400 mg/kg galactosamine challenge via intraperitoneal injection 1 hr prior to portal vein cannulation for hepatocyte isolation. Isolated cells are established in monolayer culture and galactosamine-induced cellular injury is then expressed over the ensuing 24-48 hr in culture. Consistent with the biochemical basis of galactosamine-induced hepatocellular injury in vivo, cytotoxicity could be prevented by in vitro uridine treatments within 3 hr of the in vivo galactosamine challenge, but not when added 12 hr later. Cystamine, in contrast, exhibited a cytoprotective effect even when added to cultures 12 hr after the in vivo toxicant challenge. Post-toxicant cytoprotection by cystamine in vitro was concentration dependent and did not produce an alteration of hepatocyte nonprotein sulfhydryl content. Post-toxicant cytoprotection by uridine and cystamine in this in vivo/in vitro model of toxicity were fully consistent with in vivo protection from galactosamine-induced necrosis by these agents. This model eliminates potential extrahepatic mechanisms for cystamine's hepatoprotective effect and demonstrates a direct cytoprotective action on galactosamine-challenged hepatocytes

  10. A kinetic model for runaway electrons in the ionosphere

    Directory of Open Access Journals (Sweden)

    G. Garcia

    2006-09-01

    Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m2. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.

  11. A kinetic model for runaway electrons in the ionosphere

    Directory of Open Access Journals (Sweden)

    G. Garcia

    2006-09-01

    Full Text Available Electrodynamic models and measurements with satellites and incoherent scatter radars predict large field aligned current densities on one side of the auroral arcs. Different authors and different kinds of studies (experimental or modeling agree that the current density can reach up to hundreds of µA/m2. This large current density could be the cause of many phenomena such as tall red rays or triggering of unstable ion acoustic waves. In the present paper, we consider the issue of electrons moving through an ionospheric gas of positive ions and neutrals under the influence of a static electric field. We develop a kinetic model of collisions including electrons/electrons, electrons/ions and electrons/neutrals collisions. We use a Fokker-Planck approach to describe binary collisions between charged particles with a long-range interaction. We present the essential elements of this collision operator: the Langevin equation for electrons/ions and electrons/electrons collisions and the Monte-Carlo and null collision methods for electrons/neutrals collisions. A computational example is given illustrating the approach to equilibrium and the impact of the different terms (electrons/electrons and electrons/ions collisions on the one hand and electrons/neutrals collisions on the other hand. Then, a parallel electric field is applied in a new sample run. In this run, the electrons move in the z direction parallel to the electric field. The first results show that all the electron distribution functions are non-Maxwellian. Furthermore, runaway electrons can carry a significant part of the total current density, up to 20% of the total current density.

  12. FTL Quantum Models of the Photon and the Electron

    International Nuclear Information System (INIS)

    Gauthier, Richard F.

    2007-01-01

    A photon is modeled by an uncharged superluminal quantum moving at 1.414c along an open 45-degree helical trajectory with radius R = λ/2π (where λ is the helical pitch or wavelength). A mostly superluminal spatial model of an electron is composed of a charged pointlike quantum circulating at an extremely high frequency ( 2.5 x 1020 hz) in a closed, double-looped hehcal trajectory whose helical pitch is one Compton wavelength h/mc. The quantum has energy and momentum but not rest mass, so its speed is not limited by c. sThe quantum's speed is superluminal 57% of the time and subluminal 43% of the time, passing through c twice in each trajectory cycle. The quantum's maximum speed in the electron's rest frame is 2.515c and its minimum speed is .707c. The electron model's helical trajectory parameters are selected to produce the electron's spin (ℎ/2π)/2 and approximate (without small QED corrections) magnetic moment e(ℎ/2π)/2m (the Bohr magneton μB) as well as its Dirac equation-related 'jittery motion' angular frequency 2mc2/(ℎ/2π), amplitude (ℎ/2π)/2mc and internal speed c. The two possible helicities of the electron model correspond to the electron and the positron. With these models, an electron is like a closed circulating photon. The electron's inertia is proposed to be related to the electron model's circulating internal Compton momentum mc. The internal superluminalily of the photon model, the internal superluminahty/subluminality of the electron model, and the proposed approach to the electron's inertia as ''momentum at rest'' within the electron, could be relevant to possible mechanisms of superluminal communication and transportation

  13. Automated workflows for modelling chemical fate, kinetics and toxicity.

    Science.gov (United States)

    Sala Benito, J V; Paini, Alicia; Richarz, Andrea-Nicole; Meinl, Thorsten; Berthold, Michael R; Cronin, Mark T D; Worth, Andrew P

    2017-12-01

    Automation is universal in today's society, from operating equipment such as machinery, in factory processes, to self-parking automobile systems. While these examples show the efficiency and effectiveness of automated mechanical processes, automated procedures that support the chemical risk assessment process are still in their infancy. Future human safety assessments will rely increasingly on the use of automated models, such as physiologically based kinetic (PBK) and dynamic models and the virtual cell based assay (VCBA). These biologically-based models will be coupled with chemistry-based prediction models that also automate the generation of key input parameters such as physicochemical properties. The development of automated software tools is an important step in harmonising and expediting the chemical safety assessment process. In this study, we illustrate how the KNIME Analytics Platform can be used to provide a user-friendly graphical interface for these biokinetic models, such as PBK models and VCBA, which simulates the fate of chemicals in vivo within the body and in vitro test systems respectively. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  14. Modeling mini-orange electron spectrometers

    International Nuclear Information System (INIS)

    Canzian da Silva, Nelson; Dietzsch, Olacio

    1994-01-01

    A method for calculating the transmission of mini-orange electron spectrometers is presented. The method makes use of the analytical solution for the magnetic field of a plane magnet in the calculation of the spectrometer spatial field distribution by superimposing the fields of the several magnets that compose the system. Electron trajectories through the spectrometer are integrated numerically in a Monte Carlo calculation and the transmission of the spectrometer as a function of the electron energy is evaluated. A six-magnet mini-orange spectrometer was built and its transmission functions for several distances from source to detector were measured and compared to the calculations. The overall agreement is found to be good. The method is quite general and can be applied to the design of systems composed of plane magnets, predicting their performance before assembling them. ((orig.))

  15. Utilization of toxic and vapors as alternate electron acceptors in biofilters

    Energy Technology Data Exchange (ETDEWEB)

    Lee, B.D.; Apel, W.A.; Walton, M.R.

    1997-08-01

    Conceptually, biofilters are vapor phase bioreactors that rely on microorganisms in the bed medium to oxidize contaminants in off-gases flowing through the bed to less hazardous compounds. In the most studied and utilized systems reduced compounds such as fuel hydrocarbons are enzymatically oxidized to compounds such as carbon dioxide and water. In these types of reactions the microorganisms in the bed oxidize the contaminant and transfer the electrons to oxygen which is the terminal electron acceptor in the process. In essence the contaminant is the carbon and energy source for the microorganisms in the bed medium and through this catabolic process oxygen is reduced to water. An example of this oxidation process can be seen during the degradation of benzene and similar aromatic compounds. Aromatics are initially attacked by a dioxygenase enzyme which oxidizes the compounds to a labile dihydrodiole which is spontaneously converted to a catechol. The dihydroxylated aromatic rings is then opened by oxidative {open_quotes}ortho{close_quotes} or {open_quotes}meta{close_quotes} cleavage yielding cis, cis-muconic acid or 2-hydroxy-cis, cis-muconic semialdehyde, respectively. These organic compounds are further oxidized to carbon dioxide or are assimilated for cellular material. This paper describes the conversion of carbon tetrachloride using methanol as the primary carbon and energy source.

  16. Probabilistic ecological risk assessment of effluent toxicity of a wastewater reclamation plant based on process modeling.

    Science.gov (United States)

    Zeng, Siyu; Huang, Yunqing; Sun, Fu; Li, Dan; He, Miao

    2016-09-01

    The growing use of reclaimed wastewater for environmental purposes such as stream flow augmentation requires comprehensive ecological risk assessment and management. This study applied a system analysis approach, regarding a wastewater reclamation plant (WRP) and its recipient water body as a whole system, and assessed the ecological risk of the recipient water body caused by the WRP effluent. Instead of specific contaminants, two toxicity indicators, i.e. genotoxicity and estrogenicity, were selected to directly measure the biological effects of all bio-available contaminants in the reclaimed wastewater, as well as characterize the ecological risk of the recipient water. A series of physically based models were developed to simulate the toxicity indicators in a WRP through a typical reclamation process, including ultrafiltration, ozonation, and chlorination. After being validated against the field monitoring data from a full-scale WRP in Beijing, the models were applied to simulate the probability distribution of effluent toxicity of the WRP through Latin Hypercube Sampling to account for the variability of influent toxicity and operation conditions. The simulated effluent toxicity was then used to derive the predicted environmental concentration (PEC) in the recipient stream, considering the variations of the toxicity and flow of the upstream inflow as well. The ratio of the PEC of each toxicity indicator to its corresponding predicted no-effect concentration was finally used for the probabilistic ecological risk assessment. Regional sensitivity analysis was also performed with the developed models to identify the critical control variables and strategies for ecological risk management. Copyright © 2016 Elsevier Ltd. All rights reserved.

  17. Molecular modeling and multiscaling issues for electronic material applications

    CERN Document Server

    Iwamoto, Nancy; Yuen, Matthew; Fan, Haibo

    Volume 1 : Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications.  Part I presents  the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue.  Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example ...

  18. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan

    2012-01-01

    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules w...

  19. Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse.

    Science.gov (United States)

    Bhhatarai, Barun; Gramatica, Paola

    2011-05-01

    Quantitative structure-activity relationship (QSAR) analyses were performed using the LD(50) oral toxicity data of per- and polyfluorinated chemicals (PFCs) on rodents: rat and mouse. PFCs are studied under the EU project CADASTER which uses the available experimental data for prediction and prioritization of toxic chemicals for risk assessment by using the in silico tools. The methodology presented here applies chemometrical analysis on the existing experimental data and predicts the toxicity of new compounds. QSAR analyses were performed on the available 58 mouse and 50 rat LD(50) oral data using multiple linear regression (MLR) based on theoretical molecular descriptors selected by genetic algorithm (GA). Training and prediction sets were prepared a priori from available experimental datasets in terms of structure and response. These sets were used to derive statistically robust and predictive (both internally and externally) models. The structural applicability domain (AD) of the models were verified on 376 per- and polyfluorinated chemicals including those in REACH preregistration list. The rat and mouse endpoints were predicted by each model for the studied compounds, and finally 30 compounds, all perfluorinated, were prioritized as most important for experimental toxicity analysis under the project. In addition, cumulative study on compounds within the AD of all four models, including two earlier published models on LC(50) rodent analysis was studied and the cumulative toxicity trend was observed using principal component analysis (PCA). The similarities and the differences observed in terms of descriptors and chemical/mechanistic meaning encoded by descriptors to prioritize the most toxic compounds are highlighted.

  20. A zebrafish model for uremic toxicity: role of the complement pathway.

    Science.gov (United States)

    Berman, Nathaniel; Lectura, Melisa; Thurman, Josh; Reinecke, James; Raff, Amanda C; Melamed, Michal L; Reinecke, James; Quan, Zhe; Evans, Todd; Meyer, Timothy W; Hostetter, Thomas H

    2013-01-01

    Many organic solutes accumulate in end-stage renal disease (ESRD) and some are poorly removed with urea-based prescriptions for hemodialysis. However, their toxicities have been difficult to assess. We have employed an animal model, the zebrafish embryo, to test the toxicity of uremic serum compared to control. Serum was obtained from stable ESRD patients predialysis or from normal subjects. Zebrafish embryos 24 h postfertilization were exposed to experimental media at a water:human serum ratio of 3:1. Those exposed to serum from uremic subjects had significantly reduced survival at 8 h (19 ± 18 vs. 94 ± 6%, p 50 kDa, respectively). Heating serum abrogated its toxicity. EDTA, a potent inhibitor of complement by virtue of calcium chelation, reduced the toxicity of uremic serum compared to untreated uremic serum (96 ± 5 vs. 28 ± 20% survival, p < 0.016, chelated vs. nonchelated serum, respectively). Anti-factor B, a specific inhibitor of the alternative complement pathway, reduced the toxicity of uremic serum, compared to untreated uremic serum (98 ± 6 vs. 3 ± 9% survival, p < 0.016, anti-factor B treated vs. nontreated, respectively). Uremic serum is thus more toxic to zebrafish embryos than normal serum. Furthermore, this toxicity is associated with a fraction of large size, is inactivated by heat, and is reduced by both specific and nonspecific inhibitors of complement activation. Together these data lend support to the hypothesis that at least some uremic toxicities may be mediated by complement. Copyright © 2013 S. Karger AG, Basel.

  1. A hypothetical model for predicting the toxicity of high aspect ratio nanoparticles (HARN)

    Science.gov (United States)

    Tran, C. L.; Tantra, R.; Donaldson, K.; Stone, V.; Hankin, S. M.; Ross, B.; Aitken, R. J.; Jones, A. D.

    2011-12-01

    The ability to predict nanoparticle (dimensional structures which are less than 100 nm in size) toxicity through the use of a suitable model is an important goal if nanoparticles are to be regulated in terms of exposures and toxicological effects. Recently, a model to predict toxicity of nanoparticles with high aspect ratio has been put forward by a consortium of scientists. The High aspect ratio nanoparticles (HARN) model is a platform that relates the physical dimensions of HARN (specifically length and diameter ratio) and biopersistence to their toxicity in biological environments. Potentially, this model is of great public health and economic importance, as it can be used as a tool to not only predict toxicological activity but can be used to classify the toxicity of various fibrous nanoparticles, without the need to carry out time-consuming and expensive toxicology studies. However, this model of toxicity is currently hypothetical in nature and is based solely on drawing similarities in its dimensional geometry with that of asbestos and synthetic vitreous fibres. The aim of this review is two-fold: (a) to present findings from past literature, on the physicochemical property and pathogenicity bioassay testing of HARN (b) to identify some of the challenges and future research steps crucial before the HARN model can be accepted as a predictive model. By presenting what has been done, we are able to identify scientific challenges and research directions that are needed for the HARN model to gain public acceptance. Our recommendations for future research includes the need to: (a) accurately link physicochemical data with corresponding pathogenicity assay data, through the use of suitable reference standards and standardised protocols, (b) develop better tools/techniques for physicochemical characterisation, (c) to develop better ways of monitoring HARN in the workplace, (d) to reliably measure dose exposure levels, in order to support future epidemiological

  2. A Biological Model of the Effects of Toxic Substances

    Science.gov (United States)

    1991-11-29

    either as a protracted low-level exposure or as a high-level, acute exposure. The Draize rabbit eye test for acute irritancy has come under severe...been tested with the in vivo Draize eye test and because of the necessity of comparing Topical Testing’s in vitro model with the in vivo data, definition...analogous to the Draize eye test in which neurons from the trigeminal ganglion (which normally innervates the ocular surface) are grown in culture with

  3. Electronic Warfare in Army Models - A Survey.

    Science.gov (United States)

    1980-08-01

    CCM) PROVING GROUND TENIAS SAMJAM EIEM SPREAD SPECTRUM US ARMY ELECTRONIC FOREIGN SCIENCE & OFFICE OF MISSILE WARFARE LAB (EWL) TECHNOLOGY CENTER...IPAR MULTIRADAR SPREAD SPECTRUM ECMFUZ IRSS OTOALOC TAC ZINGERS EIEM ITF PATCOM TAM EOCM SIM FAC MGM-H4D RFSS TENIAS GTSF MG(-H4H ROLJAM ZAP I HMSM MSL...USAFAS TRASANA USAPAS TCF ASD WPAFU TENIAS ______ ___ ECAC _________ WAR EAGLE _________CATRADA WARRANT am________ 3DBDM ZAP 1 ____________ MEW EWL ZAP 2

  4. Reliability Modeling of Critical Electronic Devices.

    Science.gov (United States)

    1983-05-01

    Electronics, Vol. QE-15, No. 1, up January 1979, pp. 11-13. 15. Newman, D.H. and Ritchie, S., Degradation Pnenomena in Gallium Aluminium Arsenide Stripe...8217RESERVOIR COLD CATHODE TRAP FIGURE 7.2-1: HELIUM-CADMIUM LASER TUBE Principle design considerations relating to the lifetime of the device include (Ref 1): o...available in two basic design types. The contact design is either screw machined or stamped and formed. The screw machined contacts are close entry

  5. Mathematical model I. Electron and quantum mechanics

    OpenAIRE

    Nitin Ramchandra Gadre

    2011-01-01

    The basic particle electron obeys various theories like electrodynamics, quantum mechanics and special relativity. Particle under different experimental conditions behaves differently, allowing us to observe different characteristics which become basis for these theories. In this paper, we have made an attempt to suggest a classical picture by studying the requirements of these three modern theories. The basic presumption is: There must be certain structural characteristics in a particle like...

  6. Environmental recovery by destruction of toxic organic compounds using electron beam accelerator

    International Nuclear Information System (INIS)

    Duarte, C.L; Sampa, M.H.O.; Rela, P.R.; Oikawa, H.

    2001-01-01

    The oxidation process has attracted many researchers because of the capacity to mineralise organic compounds. The most efficient oxidation is the use of OH radicals. There are various methods to generate OH radicals as the use of ozone, hydrogen peroxide and ultra-violet (AOP - Advanced Oxidation Process). The most simple and efficient method for generating OH radicals in situ is the interaction of ionizing radiation with water. The reactive species formed by the water irradiation are the reducing radical's solvated electron and H atoms and the oxidising radical hydroxyl OH. The reactive species will react with organic compounds in the water inducing their decomposition. The use of ionizing radiation has great ecological and technologies advantages, especially when compared to physical-chemical and biological methods. It degrades organic compounds, generating substances that are easily biodegraded without the necessity of adding chemical compounds. The purpose of the radiation treatment is the conversion of these substances to biodegradable compounds; sometimes the complete decomposition is not necessary for this conversion

  7. Electronic learning and constructivism: a model for nursing education.

    Science.gov (United States)

    Kala, Sasikarn; Isaramalai, Sang-Arun; Pohthong, Amnart

    2010-01-01

    Nurse educators are challenged to teach nursing students to become competent professionals, who have both in-depth knowledge and decision-making skills. The use of electronic learning methods has been found to facilitate the teaching-learning process in nursing education. Although learning theories are acknowledged as useful guides to design strategies and activities of learning, integration of these theories into technology-based courses appears limited. Constructivism is a theoretical paradigm that could prove to be effective in guiding the design of electronic learning experiences for the purpose of providing positive outcomes, such as the acquisition of knowledge and decision-making skills. Therefore, the purposes of this paper are to: describe electronic learning, present a brief overview of what is known about the outcomes of electronic learning, discuss constructivism theory, present a model for electronic learning using constructivism, and describe educators' roles emphasizing the utilization of the model in developing electronic learning experiences in nursing education.

  8. Power Electronic Packaging Design, Assembly Process, Reliability and Modeling

    CERN Document Server

    Liu, Yong

    2012-01-01

    Power Electronic Packaging presents an in-depth overview of power electronic packaging design, assembly,reliability and modeling. Since there is a drastic difference between IC fabrication and power electronic packaging, the book systematically introduces typical power electronic packaging design, assembly, reliability and failure analysis and material selection so readers can clearly understand each task's unique characteristics. Power electronic packaging is one of the fastest growing segments in the power electronic industry, due to the rapid growth of power integrated circuit (IC) fabrication, especially for applications like portable, consumer, home, computing and automotive electronics. This book also covers how advances in both semiconductor content and power advanced package design have helped cause advances in power device capability in recent years. The author extrapolates the most recent trends in the book's areas of focus to highlight where further improvement in materials and techniques can d...

  9. Assessment of toxicity and genotoxicity of the reactive azo dyes Remazol Black B and Remazol Orange 3R and effectiveness of electron beam irradiation in the reduction of color and toxic effects

    International Nuclear Information System (INIS)

    Pinheiro, Alessandro de Sa

    2011-01-01

    The textile industries play an important role in national and global economy. But, their activities are considered potentially polluting. The use of large volumes of water and the production of colored wastewater with high organic matter are among the main issues raised, especially during the stage of dyeing and washing of the textile process. The reactive azo dyes are the main colors used in the industry for dyeing of cotton in Brazil and worldwide. Because of its low setting and variations in the fiber production process, about 30% of the initial concentration used in the dyeing baths are lost and will compose the final effluent. These compounds have a low biodegradability, are highly soluble in water and therefore are not completely removed by conventional biological processes. In addition, other processes do not promote degradation but the transference to solid environment. The dyes discarded without treatment in the water body can cause aesthetic modifications, alter photosynthesis and gas solubility, as well as being toxic and genotoxic. The main objectives of this study were to evaluate the toxicity and genotoxicity of two reactive azo dyes (Remazol Black B - RPB and Remazol Orange 3R - R3AR) and the percentage of color and toxicity reduction after the use of electron beam radiation. The acute toxicity assays performed with Vibrio fischeri, Daphnia similis and Biomphalaria glabrata showed different response patterns for dyes. The different chemical forms of dyes were slightly toxic to Vibrio fischeri and only the RPB dye (vinylsulphone) was toxic (EC50 15min = 6,23 mg L-1). In tests with Daphnia similis, the dye RPB was slightly toxic in its pattern form, sulphatoethylsulphone, (CE50 48h = 91,25 mg L -1 ) and showed no toxicity in other chemical forms. However, the RA3R dye was toxic to the dafnids and the vinylsulphone form very toxic (EC50 48h = 0,54 mg L-1). No toxicity was observed in Biomphalaria glabrata assays. Chronic toxicity was assessed with the

  10. Acute toxicity and treatment interruption related to electron and photon craniospinal irradiation in pediatric patients treated at the University of Texas M. D. Anderson Cancer Center

    International Nuclear Information System (INIS)

    Chang, Eric L.; Allen, Pamela; Wu, Catherine; Ater, Joann; Kuttesch, John; Maor, Moshe H.

    2002-01-01

    Purpose: To determine the incidence of acute toxicity and treatment interruption associated with electron and photon craniospinal irradiation (CSI) in children treated with or without chemotherapy. Methods and Materials: A retrospective study involving a computerized search of the radiotherapy database at the University of Texas M. D. Anderson Cancer Center identified a total of 79 eligible patients ≤18 years old who had received electron (n=46) or photon (n=33) CSI from October 1980 to March 2000. Acute toxicity was graded according to the 1998 National Cancer Institute Common Toxicity Criteria. Chemotherapy sequencing was categorized as before or after CSI or no chemotherapy. The incidences of weight loss and skin toxicity were recorded and differences in treatment interruption and hematologic values with respect to modality used (electron vs. photon), age (≤6 or >6 years), and sequencing of chemotherapy were compared using chi-square tests. Results: The median age of the electron group was lower than that of the photon group (6.7 years and 11.7 years, respectively). The two groups were otherwise well matched in terms of median spinal dose (31.1 vs. 33.3 Gy), fraction size (1.57 vs. 1.63 Gy), and total treatment time (32.4 vs. 30.7 days). Only 2 patients in each group (photon and electron) had a treatment break (>3 days). The mean number of days interrupted was 0.94 (photon) and 1.1 (electron) (p=0.72). The electron and photon groups were well balanced in terms of receiving pre-CSI chemotherapy (37% vs. 41%, p=0.776). Chemotherapy given before radiotherapy vs. after or not at all was associated with an increased incidence of Grade 3-4 leukopenia (76% vs. 49%, p=0.02), thrombocytopenia (90% vs. 10%, p=0), and neutropenia (50% vs. 15%, p=0.005). A younger age was associated with Grade 3-4 thrombocytopenia (29% vs. 8.7%, p=0.034), and decreased hemoglobin (29% vs. 6.5%, p=0.014). The incidence of leukocyte depression of Grade 3-4 toxicity was 62% in the electron

  11. Automatic identification of methotrexate-induced liver toxicity in patients with rheumatoid arthritis from the electronic medical record.

    Science.gov (United States)

    Lin, Chen; Karlson, Elizabeth W; Dligach, Dmitriy; Ramirez, Monica P; Miller, Timothy A; Mo, Huan; Braggs, Natalie S; Cagan, Andrew; Gainer, Vivian; Denny, Joshua C; Savova, Guergana K

    2015-04-01

    To improve the accuracy of mining structured and unstructured components of the electronic medical record (EMR) by adding temporal features to automatically identify patients with rheumatoid arthritis (RA) with methotrexate-induced liver transaminase abnormalities. Codified information and a string-matching algorithm were applied to a RA cohort of 5903 patients from Partners HealthCare to select 1130 patients with potential liver toxicity. Supervised machine learning was applied as our key method. For features, Apache clinical Text Analysis and Knowledge Extraction System (cTAKES) was used to extract standard vocabulary from relevant sections of the unstructured clinical narrative. Temporal features were further extracted to assess the temporal relevance of event mentions with regard to the date of transaminase abnormality. All features were encapsulated in a 3-month-long episode for classification. Results were summarized at patient level in a training set (N=480 patients) and evaluated against a test set (N=120 patients). The system achieved positive predictive value (PPV) 0.756, sensitivity 0.919, F1 score 0.829 on the test set, which was significantly better than the best baseline system (PPV 0.590, sensitivity 0.703, F1 score 0.642). Our innovations, which included framing the phenotype problem as an episode-level classification task, and adding temporal information, all proved highly effective. Automated methotrexate-induced liver toxicity phenotype discovery for patients with RA based on structured and unstructured information in the EMR shows accurate results. Our work demonstrates that adding temporal features significantly improved classification results. © The Author 2014. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  12. Occurrence and Concentrations of Toxic VOCs in the Ambient Air of Gumi, an Electronics-Industrial City in Korea.

    Science.gov (United States)

    Baek, Sung-Ok; Suvarapu, Lakshmi Narayana; Seo, Young-Kyo

    2015-08-05

    This study was carried out to characterize the occurrence and concentrations of a variety of volatile organic compounds (VOCs) including aliphatic, aromatic, halogenated, nitrogenous, and carbonyl compounds, in the ambient air of Gumi City, where a large number of electronics industries are found. Two field monitoring campaigns were conducted for a one year period in 2003/2004 and 2010/2011 at several sampling sites in the city, representing industrial, residential and commercial areas. More than 80 individual compounds were determined in this study, and important compounds were then identified according to their abundance, ubiquity and toxicity. The monitoring data revealed toluene, trichloroethylene and acetaldehyde to be the most significant air toxics in the city, and their major sources were mainly industrial activities. On the other hand, there was no clear evidence of an industrial impact on the concentrations of benzene and formaldehyde in the ambient air of the city. Overall, seasonal variations were not as distinct as locational variations in the VOCs concentrations, whereas the within-day variations showed a typical pattern of urban air pollution, i.e., increase in the morning, decrease in the afternoon, and an increase again in the evening. Considerable decreases in the concentrations of VOCs from 2003 to 2011 were observed. The reductions in the ambient concentrations were confirmed further by the Korean PRTR data in industrial emissions within the city. Significant decreases in the concentrations of benzene and acetaldehyde were also noted, whereas formaldehyde appeared to be almost constant between the both campaigns. The decreased trends in the ambient levels were attributed not only to the stricter regulations for VOCs in Korea, but also to the voluntary agreement of major companies to reduce the use of organic solvents. In addition, a site planning project for an eco-friendly industrial complex is believed to play a contributory role in improving

  13. Occurrence and Concentrations of Toxic VOCs in the Ambient Air of Gumi, an Electronics-Industrial City in Korea

    Directory of Open Access Journals (Sweden)

    Sung-Ok Baek

    2015-08-01

    Full Text Available This study was carried out to characterize the occurrence and concentrations of a variety of volatile organic compounds (VOCs including aliphatic, aromatic, halogenated, nitrogenous, and carbonyl compounds, in the ambient air of Gumi City, where a large number of electronics industries are found. Two field monitoring campaigns were conducted for a one year period in 2003/2004 and 2010/2011 at several sampling sites in the city, representing industrial, residential and commercial areas. More than 80 individual compounds were determined in this study, and important compounds were then identified according to their abundance, ubiquity and toxicity. The monitoring data revealed toluene, trichloroethylene and acetaldehyde to be the most significant air toxics in the city, and their major sources were mainly industrial activities. On the other hand, there was no clear evidence of an industrial impact on the concentrations of benzene and formaldehyde in the ambient air of the city. Overall, seasonal variations were not as distinct as locational variations in the VOCs concentrations, whereas the within-day variations showed a typical pattern of urban air pollution, i.e., increase in the morning, decrease in the afternoon, and an increase again in the evening. Considerable decreases in the concentrations of VOCs from 2003 to 2011 were observed. The reductions in the ambient concentrations were confirmed further by the Korean PRTR data in industrial emissions within the city. Significant decreases in the concentrations of benzene and acetaldehyde were also noted, whereas formaldehyde appeared to be almost constant between the both campaigns. The decreased trends in the ambient levels were attributed not only to the stricter regulations for VOCs in Korea, but also to the voluntary agreement of major companies to reduce the use of organic solvents. In addition, a site planning project for an eco-friendly industrial complex is believed to play a contributory

  14. Occurrence and Concentrations of Toxic VOCs in the Ambient Air of Gumi, an Electronics-Industrial City in Korea

    Science.gov (United States)

    Baek, Sung-Ok; Suvarapu, Lakshmi Narayana; Seo, Young-Kyo

    2015-01-01

    This study was carried out to characterize the occurrence and concentrations of a variety of volatile organic compounds (VOCs) including aliphatic, aromatic, halogenated, nitrogenous, and carbonyl compounds, in the ambient air of Gumi City, where a large number of electronics industries are found. Two field monitoring campaigns were conducted for a one year period in 2003/2004 and 2010/2011 at several sampling sites in the city, representing industrial, residential and commercial areas. More than 80 individual compounds were determined in this study, and important compounds were then identified according to their abundance, ubiquity and toxicity. The monitoring data revealed toluene, trichloroethylene and acetaldehyde to be the most significant air toxics in the city, and their major sources were mainly industrial activities. On the other hand, there was no clear evidence of an industrial impact on the concentrations of benzene and formaldehyde in the ambient air of the city. Overall, seasonal variations were not as distinct as locational variations in the VOCs concentrations, whereas the within-day variations showed a typical pattern of urban air pollution, i.e., increase in the morning, decrease in the afternoon, and an increase again in the evening. Considerable decreases in the concentrations of VOCs from 2003 to 2011 were observed. The reductions in the ambient concentrations were confirmed further by the Korean PRTR data in industrial emissions within the city. Significant decreases in the concentrations of benzene and acetaldehyde were also noted, whereas formaldehyde appeared to be almost constant between the both campaigns. The decreased trends in the ambient levels were attributed not only to the stricter regulations for VOCs in Korea, but also to the voluntary agreement of major companies to reduce the use of organic solvents. In addition, a site planning project for an eco-friendly industrial complex is believed to play a contributory role in improving

  15. Modeling Zebrafish Developmental Toxicity using a Concurrent In vitro Assay Battery (SOT)

    Science.gov (United States)

    We describe the development of computational models that predict activity in a repeat-dose zebrafish embryo developmental toxicity assay using a combination of physico-chemical parameters and in vitro (human) assay measurements. The data set covered 986 chemicals including pestic...

  16. Large Dataset of Acute Oral Toxicity Data Created for Testing in Silico Models (ASCCT meeting)

    Science.gov (United States)

    Acute toxicity data is a common requirement for substance registration in the US. Currently only data derived from animal tests are accepted by regulatory agencies, and the standard in vivo tests use lethality as the endpoint. Non-animal alternatives such as in silico models are ...

  17. A bioethical perspective on risk assessment models for managing toxic wastes, radioactive or non-radioactive

    International Nuclear Information System (INIS)

    Maxey, M.N.

    1982-01-01

    In the interest of developing an adequate and consistent bioethical perspective for reflecting on the ethical issues raised by toxic wastes, this brief paper focuses on the question of whether or not public opposition to past and proposed methods for waste management has been induced as much by technical incompetance as by deficiencies in using risk models for bioethical problem definitions

  18. QSAR models for predicting in vivo aquatic toxicity of chlorinated alkanes to fish

    NARCIS (Netherlands)

    Zvinavashe, E.; Berg, H. van den; Soffers, A.E.M.F.; Vervoort, J.; Freidig, A.; Murk, A.J.; Rietjens, I.M.C.M.

    2008-01-01

    Quantitative structure-activity relationship (QSAR) models are expected to play a crucial role in reducing the number of animals to be used for toxicity testing resulting from the adoption of the new European Union chemical control system called Registration, Evaluation, and Authorization of

  19. Whole toxicity removal for industrial and domestic effluents treated with electron beam radiation, evaluated with Vibrio fischeri, Daphnia similis and Poecilia reticulata

    International Nuclear Information System (INIS)

    Borrely, Sueli Ivone

    2001-01-01

    Several studies have been performed in order to apply ionizing radiation to treat real complexes effluents from different sources, at IPEN. This paper shows the results of such kind of application devoted to influents and effluents from Suzano Wastewater Treatment Plant, Sao Paulo, Suzano WTP, from SABESP. The purpose of the work was to evaluate the radiation technology according to ecotoxicological aspects. The evaluation was carried out on the toxicity bases which included three sampling sites as follows: complex industrial effluents; domestic sewage mixed to the industrial discharge (GM) and final secondary effluent. The tested-organisms for toxicity evaluation were: the marine bacteria Vibrio fischeri, the microcrustacean Daphnia similis and the guppy Poecilia reticulata. The fish tests were applied only for secondary final effluents. The results demonstrated the original acute toxicity levels as well as the efficiency of electron beam for its reduction. An important acute toxicity removal was achieved: from 75% up to 95% with 50 kGy (UNA), 20 kGy (GM) and 5.0 kGy for the final effluent. The toxicity removal was a consequence of several organic solvents decomposed by radiation and acute toxicity reduction was about 95%. When the toxicity was evaluated for fish the radiation efficiency reached from 40% to 60%. The hypothesis tests showed a statistical significant removal in the developed studies condition. No residual hydrogen peroxide was found after 5.0 kGy was applied to final effluent. (author)

  20. Comprehensive mollusk acute toxicity database improves the use of Interspecies Correlation Estimation (ICE) models to predict toxicity of untested freshwater and endangered mussel species

    Science.gov (United States)

    Interspecies correlation estimation (ICE) models extrapolate acute toxicity data from surrogate test species to untested taxa. A suite of ICE models developed from a comprehensive database is available on the US Environmental Protection Agency’s web-based application, Web-I...

  1. Electronic Business Development as a Sustainable Competitive Advantage Model

    Directory of Open Access Journals (Sweden)

    Narimantas Kazimieras Paliulis

    2012-07-01

    Full Text Available The paper examines the practical usefulness of information technologies in business reviewing electronic business concepts provided in science literature and also the newest tendencies of electronic business development. The paper offers a review of various authors works on e-strategies and IT influence on companies’ functionality. An analysis of disadvantages in various electronic business development models is provided. On the basis of analyses done on the theory of electronic business development and on disadvantages of e-business models, the main aspects of e-business development as sustainable competitive advantage are identified. A fully – formed model of electronic business development as sustainable competitive advantage is presented. Conclusions are provided.Article in Lithuanian

  2. Impaired ecosystem process despite little effects on populations: modeling combined effects of warming and toxicants.

    Science.gov (United States)

    Galic, Nika; Grimm, Volker; Forbes, Valery E

    2017-08-01

    Freshwater ecosystems are exposed to many stressors, including toxic chemicals and global warming, which can impair, separately or in combination, important processes in organisms and hence higher levels of organization. Investigating combined effects of warming and toxicants has been a topic of little research, but neglecting their combined effects may seriously misguide management efforts. To explore how toxic chemicals and warming, alone and in combination, propagate across levels of biological organization, including a key ecosystem process, we developed an individual-based model (IBM) of a freshwater amphipod detritivore, Gammarus pseudolimnaeus, feeding on leaf litter. In this IBM, life history emerges from the individuals' energy budgets. We quantified, in different warming scenarios (+1-+4 °C), the effects of hypothetical toxicants on suborganismal processes, including feeding, somatic and maturity maintenance, growth, and reproduction. Warming reduced mean adult body sizes and population abundance and biomass, but only in the warmest scenarios. Leaf litter processing, a key contributor to ecosystem functioning and service delivery in streams, was consistently enhanced by warming, through strengthened interaction between the detritivorous consumer and its resource. Toxicant effects on feeding and maintenance resulted in initially small adverse effects on consumers, but ultimately led to population extinction and loss of ecosystem process. Warming in combination with toxicants had little effect at the individual and population levels, but ecosystem process was impaired in the warmer scenarios. Our results suggest that exposure to the same amount of toxicants can disproportionately compromise ecosystem processing depending on global warming scenarios; for example, reducing organismal feeding rates by 50% will reduce resource processing by 50% in current temperature conditions, but by up to 200% with warming of 4 °C. Our study has implications for

  3. QSAR models for reproductive toxicity and endocrine disruption in regulatory use - a preliminary investigation

    DEFF Research Database (Denmark)

    Jensen, Gunde Egeskov; Niemela, J.R.; Wedebye, Eva Bay

    2008-01-01

    and epidemiological human studies), dominant lethal effect in rodents (in vivo) and Drosophila melanogaster sex-linked recessive lethal effect. A structure set of 57,014 European Inventory of Existing Chemical Substances (EINECS) chemicals was screened. A total of 5240 EINECS chemicals, corresponding to 9.2%, were...... predicted as reproductive toxicants by one or more of the models. The chemicals predicted positive for reproductive toxicity will be submitted to the Danish Environmental Protection Agency as scientific input for a future updated advisory classification list with advisory classifications for concern...

  4. A Unified Model of Secondary Electron Cascades in Diamond

    Energy Technology Data Exchange (ETDEWEB)

    Ziaja, B; London, R A; Hajdu, J

    2004-10-13

    In this paper we present a detailed and unified theoretical treatment of secondary electron cascades that follow the absorption of an X-ray photon. A Monte Carlo model has been constructed that treats in detail the evolution of electron cascades induced by photoelectrons and by Auger electrons following inner shell ionizations. Detailed calculations are presented for cascades initiated by electron energies between 0.1-10 keV. The present paper expands our earlier work by extending the primary energy range, by improving the treatment of secondary electrons, especially at low electron energies, by including ionization by holes, and by taking into account their coupling to the crystal lattice. The calculations describe the three-dimensional evolution of the electron cloud, and monitor the equivalent instantaneous temperature of the free-electron gas as the system cools. The dissipation of the impact energy proceeds predominantly through the production of secondary electrons whose energies are comparable to the binding energies of the valence (40-50 eV) and of the core electrons (300 eV). The electron cloud generated by a 10 keV electron is strongly anisotropic in the early phases of the cascade (t {le} 1 fs). At later times, the sample is dominated by low energy electrons, and these are scattered more isotropically by atoms in the sample. Our results for the total late time number of secondary electrons agree with available experimental data, and show that the emission of secondary electrons approaches saturation within about 100 fs, following the primary impact.

  5. New two-fluid (localized + band electron) model for manganites

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. New two-fluid (localized + band electron) model for manganites. ( With HR Krishnamurthy,GV Pai,SR Hassan,V Shenoy,. Key ideas: T Gupta ….) Two types of eg electronic states arise in doped manganites (due to strong JT coupling, strong U, filling conditions, …):.

  6. Teaching Behavioral Modeling and Simulation Techniques for Power Electronics Courses

    Science.gov (United States)

    Abramovitz, A.

    2011-01-01

    This paper suggests a pedagogical approach to teaching the subject of behavioral modeling of switch-mode power electronics systems through simulation by general-purpose electronic circuit simulators. The methodology is oriented toward electrical engineering (EE) students at the undergraduate level, enrolled in courses such as "Power…

  7. Problem Resolution through Electronic Mail: A Five-Step Model.

    Science.gov (United States)

    Grandgenett, Neal; Grandgenett, Don

    2001-01-01

    Discusses the use of electronic mail within the general resolution and management of administrative problems and emphasizes the need for careful attention to problem definition and clarity of language. Presents a research-based five-step model for the effective use of electronic mail based on experiences at the University of Nebraska at Omaha.…

  8. Modelling uptake and toxicity of nickel in solution to Enchytraeus crypticus with biotic ligand model theory

    NARCIS (Netherlands)

    He, E.; Qiu, Hao; van Gestel, C.A.M.

    2014-01-01

    Protons and other cations may inhibit metal uptake and alleviate metal toxicity in aquatic organisms, but less is known about these interactions in soil organisms. The present study investigated the influence of solution chemistry on uptake and toxicity of Ni in Enchytraeus crypticus after 14 days

  9. Modelling the impact of toxic and disturbance stress on white-tailed eagle (Haliaeetus albicilla) populations.

    Science.gov (United States)

    Korsman, John C; Schipper, Aafke M; Lenders, H J Rob; Foppen, Ruud P B; Hendriks, A Jan

    2012-01-01

    Several studies have related breeding success and survival of sea eagles to toxic or non-toxic stress separately. In the present investigation, we analysed single and combined impacts of both toxic and disturbance stress on populations of white-tailed eagle (Haliaeetus albicilla), using an analytical single-species model. Chemical and eco(toxico)logical data reported from laboratory and field studies were used to parameterise and validate the model. The model was applied to assess the impact of ∑PCB, DDE and disturbance stress on the white-tailed eagle population in The Netherlands. Disturbance stress was incorporated through a 1.6% reduction in survival and a 10-50% reduction in reproduction. ∑PCB contamination from 1950 up to 1987 was found to be too high to allow the return of white-tailed eagle as a breeding species in that period. ∑PCB and population trends simulated for 2006-2050 suggest that future population growth is still reduced. Disturbance stress resulted in a reduced population development. The combination of both toxic and disturbance stress varied from a slower population development to a catastrophical reduction in population size, where the main cause was attributed to the reduction in reproduction of 50%. Application of the model was restricted by the current lack of quantitative dose-response relationships between non-toxic stress and survival and reproduction. Nevertheless, the model provides a first step towards integrating and quantifying the impacts of multiple stressors on white-tailed eagle populations.

  10. Prediction of polycyclic aromatic hydrocarbons toxicity using equilibrium partitioning approach and narcosis model.

    Science.gov (United States)

    Ololade, I A

    2010-09-01

    The study underscores the use of equilibrium partitioning (EqP) to determine bioavailability and the narcosis theory to estimate toxicity of PAHs to benthic invertebrates. Eight PAHs (anthracene, azuleno(2,1-b)thiophene, benz(a)anthracene, carbazole, dibenzothiophene, benz(a)azulene, dibenzo(a,h)anthracene and phenanthrene) were identified with phenanthrene and carbazole recording the highest (6.29 microg/g) and least (0.06 microg/g) concentrations at both seasons. Based on EqP and Narcosis model, the sum of PAHs toxic unit (SigmaTU), at both sites is <1, suggesting no likelihood of PAHs toxicity to benthic invertebrates. The study suggests continuous PAH monitoring especially with aquatic species due to their transfer to human via food chain.

  11. A New In Vivo Model System to Assess the Toxicity of Semiconductor Nanocrystals

    Directory of Open Access Journals (Sweden)

    Angela Tino

    2011-01-01

    Full Text Available In the emerging area of nanotechnology, a key issue is related to the potential impacts of the novel nanomaterials on the environment and human health, so that this technology can be used with minimal risk. Specifically designed to combine on a single structure multipurpose tags and properties, smart nanomaterials need a comprehensive characterization of both chemicophysical properties and adequate toxicological evaluation, which is a challenging endeavour; the in vitro toxicity assays that are often employed for nanotoxicity assessments do not accurately predict in vivo response. To overcome these limitations and to evaluate toxicity characteristics of cadmium telluride quantum dots in relation to surface coatings, we have employed the freshwater polyp Hydra vulgaris as a model system. We assessed in vivo acute and sublethal toxicity by scoring for alteration of morphological traits, population growth rates, and influence on the regenerative capabilities providing new investigation clues for nanotoxicology purposes.

  12. [Predicting copper toxicity to Hypophthalmichthys molitrix and Ctenopharyngodon idellus based on biotic ligand model].

    Science.gov (United States)

    Wang, Wan-Bin; Chen, Sha; Wu, Min; Zhao, Jing

    2014-10-01

    A series of 96 h copper acute toxicity experiments were conducted with Ctenopharyngodon idellus and Hypophthalmichthys molitrix under different concentrations of DOC [ρ(DOC) 0.05, 0.5, 1, 2, 4 mg · L(-1)]. Higher DOC resulted in a reduction of toxicity, which was in line with the concepts of the biotic ligand model (BLM). It was concluded that the mean absolute deviation (MAD) of LC50 with Ctenopharyngodon idellus and Hypophthalmichthys molitrix was 591.2, 157.14 μg · L(-1) and 728.18, 91.24 μg x L(-1), respectively, by the prediction of copper BLM developed for Fathead minnow and Rainbow trout. Based on speciation analysis of biotic ligand model, it was shown that LA50 values of Ctenopharyngodon idellus and Hypophthalmichthys molitrix were 10.960 and 3.978 nmol · g(-1), respectively. Then the MAD values became 280.52 and 92.25 μg · L(-1) for Ctenopharyngodon idellus and Hypophthalmichthys molitrix using the normalized LA50. Finally by searching toxicity data in literature, the MAD values on Ctenopharyngodon idellus and Hypophthalmichthys molitrix were 252.37 and 50.26 μg · L(-1), successively. This result verified that the toxicity prediction based on biotic ligand model was practical.

  13. Use of the zebrafish larvae as a model to study cigarette smoke condensate toxicity.

    Science.gov (United States)

    Ellis, Lee D; Soo, Evelyn C; Achenbach, John C; Morash, Michael G; Soanes, Kelly H

    2014-01-01

    The smoking of tobacco continues to be the leading cause of premature death worldwide and is linked to the development of a number of serious illnesses including heart disease, respiratory diseases, stroke and cancer. Currently, cell line based toxicity assays are typically used to gain information on the general toxicity of cigarettes and other tobacco products. However, they provide little information regarding the complex disease-related changes that have been linked to smoking. The ethical concerns and high cost associated with mammalian studies have limited their widespread use for in vivo toxicological studies of tobacco. The zebrafish has emerged as a low-cost, high-throughput, in vivo model in the study of toxicology. In this study, smoke condensates from 2 reference cigarettes and 6 Canadian brands of cigarettes with different design features were assessed for acute, developmental, cardiac, and behavioural toxicity (neurotoxicity) in zebrafish larvae. By making use of this multifaceted approach we have developed an in vivo model with which to compare the toxicity profiles of smoke condensates from cigarettes with different design features. This model system may provide insights into the development of smoking related disease and could provide a cost-effective, high-throughput platform for the future evaluation of tobacco products.

  14. Electronic Modeling and Design for Extreme Temperatures Project

    Data.gov (United States)

    National Aeronautics and Space Administration — We are developing CAD tools, models and methodologies for electronics design for circuit operation in extreme environments with focus on very low temperatures...

  15. Electronic field emission models beyond the Fowler-Nordheim one

    Science.gov (United States)

    Lepetit, Bruno

    2017-12-01

    We propose several quantum mechanical models to describe electronic field emission from first principles. These models allow us to correlate quantitatively the electronic emission current with the electrode surface details at the atomic scale. They all rely on electronic potential energy surfaces obtained from three dimensional density functional theory calculations. They differ by the various quantum mechanical methods (exact or perturbative, time dependent or time independent), which are used to describe tunneling through the electronic potential energy barrier. Comparison of these models between them and with the standard Fowler-Nordheim one in the context of one dimensional tunneling allows us to assess the impact on the accuracy of the computed current of the approximations made in each model. Among these methods, the time dependent perturbative one provides a well-balanced trade-off between accuracy and computational cost.

  16. Modeling late rectal toxicities based on a parameterized representation of the 3D dose distribution

    Science.gov (United States)

    Buettner, Florian; Gulliford, Sarah L.; Webb, Steve; Partridge, Mike

    2011-04-01

    Many models exist for predicting toxicities based on dose-volume histograms (DVHs) or dose-surface histograms (DSHs). This approach has several drawbacks as firstly the reduction of the dose distribution to a histogram results in the loss of spatial information and secondly the bins of the histograms are highly correlated with each other. Furthermore, some of the complex nonlinear models proposed in the past lack a direct physical interpretation and the ability to predict probabilities rather than binary outcomes. We propose a parameterized representation of the 3D distribution of the dose to the rectal wall which explicitly includes geometrical information in the form of the eccentricity of the dose distribution as well as its lateral and longitudinal extent. We use a nonlinear kernel-based probabilistic model to predict late rectal toxicity based on the parameterized dose distribution and assessed its predictive power using data from the MRC RT01 trial (ISCTRN 47772397). The endpoints under consideration were rectal bleeding, loose stools, and a global toxicity score. We extract simple rules identifying 3D dose patterns related to a specifically low risk of complication. Normal tissue complication probability (NTCP) models based on parameterized representations of geometrical and volumetric measures resulted in areas under the curve (AUCs) of 0.66, 0.63 and 0.67 for predicting rectal bleeding, loose stools and global toxicity, respectively. In comparison, NTCP models based on standard DVHs performed worse and resulted in AUCs of 0.59 for all three endpoints. In conclusion, we have presented low-dimensional, interpretable and nonlinear NTCP models based on the parameterized representation of the dose to the rectal wall. These models had a higher predictive power than models based on standard DVHs and their low dimensionality allowed for the identification of 3D dose patterns related to a low risk of complication.

  17. Modeling late rectal toxicities based on a parameterized representation of the 3D dose distribution

    Energy Technology Data Exchange (ETDEWEB)

    Buettner, Florian; Gulliford, Sarah L; Webb, Steve; Partridge, Mike, E-mail: florian.buttner@icr.ac.uk [Joint Department of Physics, Institute of Cancer Research and Royal Marsden NHS Foundation Trust, Sutton, Surrey SM2 5PT (United Kingdom)

    2011-04-07

    Many models exist for predicting toxicities based on dose-volume histograms (DVHs) or dose-surface histograms (DSHs). This approach has several drawbacks as firstly the reduction of the dose distribution to a histogram results in the loss of spatial information and secondly the bins of the histograms are highly correlated with each other. Furthermore, some of the complex nonlinear models proposed in the past lack a direct physical interpretation and the ability to predict probabilities rather than binary outcomes. We propose a parameterized representation of the 3D distribution of the dose to the rectal wall which explicitly includes geometrical information in the form of the eccentricity of the dose distribution as well as its lateral and longitudinal extent. We use a nonlinear kernel-based probabilistic model to predict late rectal toxicity based on the parameterized dose distribution and assessed its predictive power using data from the MRC RT01 trial (ISCTRN 47772397). The endpoints under consideration were rectal bleeding, loose stools, and a global toxicity score. We extract simple rules identifying 3D dose patterns related to a specifically low risk of complication. Normal tissue complication probability (NTCP) models based on parameterized representations of geometrical and volumetric measures resulted in areas under the curve (AUCs) of 0.66, 0.63 and 0.67 for predicting rectal bleeding, loose stools and global toxicity, respectively. In comparison, NTCP models based on standard DVHs performed worse and resulted in AUCs of 0.59 for all three endpoints. In conclusion, we have presented low-dimensional, interpretable and nonlinear NTCP models based on the parameterized representation of the dose to the rectal wall. These models had a higher predictive power than models based on standard DVHs and their low dimensionality allowed for the identification of 3D dose patterns related to a low risk of complication.

  18. Late Rectal Toxicity on RTOG 94-06: Analysis Using a Mixture Lyman Model

    International Nuclear Information System (INIS)

    Tucker, Susan L.; Dong Lei; Bosch, Walter R.; Michalski, Jeff; Winter, Kathryn; Mohan, Radhe; Purdy, James A.; Kuban, Deborah; Lee, Andrew K.; Cheung, M. Rex; Thames, Howard D.; Cox, James D.

    2010-01-01

    Purpose: To estimate the parameters of the Lyman normal-tissue complication probability model using censored time-to-event data for Grade ≥2 late rectal toxicity among patients treated on Radiation Therapy Oncology Group 94-06, a dose-escalation trial designed to determine the maximum tolerated dose for three-dimensional conformal radiotherapy of prostate cancer. Methods and Materials: The Lyman normal-tissue complication probability model was fitted to data from 1,010 of the 1,084 patients accrued on Radiation Therapy Oncology Group 94-06 using an approach that accounts for censored observations. Separate fits were obtained using dose-volume histograms for whole rectum and dose-wall histograms for rectal wall. Results: With a median follow-up of 7.2 years, the crude incidence of Grade ≥2 late rectal toxicity was 15% (n = 148). The parameters of the Lyman model fitted to dose-volume histograms data, with 95% profile-likelihood confidence intervals, were TD 50 = 79.1 Gy (75.3 Gy, 84.3 Gy), m = 0.146 (0.107, 0.225), and n = 0.077 (0.041, 0.156). The fit based on dose-wall histogram data was not significantly different. Patients with cardiovascular disease had a significantly higher incidence of late rectal toxicity (p = 0.015), corresponding to a dose-modifying factor of 5.3%. No significant association with late rectal toxicity was found for diabetes, hypertension, rectal volume, rectal length, neoadjuvant hormone therapy, or prescribed dose per fraction (1.8 Gy vs. 2 Gy). Conclusions: These results, based on a large cohort of patients from a multi-institutional trial, are expected to be widely representative of the ability of the Lyman model to describe the long-term risk of Grade ≥2 late rectal toxicity after three-dimensional conformal radiotherapy of prostate cancer.

  19. Modelling and implementing electronic health records in Denmark

    DEFF Research Database (Denmark)

    Bernstein, Knut; Rasmussen, Morten Bruun; Vingtoft, Søren

    2003-01-01

    The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development.......The Danish Health IT strategy points out that integration between electronic health records (EHR) systems has a high priority. This paper reporst reports new tendencies in modelling and integration platforms globally and how this is reflected in the natinal development....

  20. Insights on in vitro models for safety and toxicity assessment of cosmetic ingredients.

    Science.gov (United States)

    Almeida, Andreia; Sarmento, Bruno; Rodrigues, Francisca

    2017-03-15

    According to the current European legislation, the safety assessment of each individual cosmetic ingredient of any formulation is the basis for the safety evaluation of a cosmetic product. Also, animal testing in the European Union is prohibited for cosmetic ingredients and products since 2004 and 2009, respectively. Additionally, the commercialization of any cosmetic products containing ingredients tested on animal models was forbidden in 2009. In consequence of these boundaries, the European Centre for the Validation of Alternative Methods (ECVAM) proposes a list of validated cell-based in vitro models for predicting the safety and toxicity of cosmetic ingredients. These models have been demonstrated as valuable and effective tools to overcome the limitations of animal in vivo studies. Although the use of in vitro cell-based models for the evaluation of absorption and permeability of cosmetic ingredients is widespread, a detailed study on the properties of these platforms and the in vitro-in vivo correlation compared with human data are required. Moreover, additional efforts must be taken to develop in vitro models to predict carcinogenicity, repeat dose toxicity and reproductive toxicity, for which no alternative in vitro methods are currently available. This review paper summarizes and characterizes the most relevant in vitro models validated by ECVAM employed to predict the safety and toxicology of cosmetic ingredients. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. The Continual Reassessment Method for Multiple Toxicity Grades: A Bayesian Model Selection Approach

    Science.gov (United States)

    Yuan, Ying; Zhang, Shemin; Zhang, Wenhong; Li, Chanjuan; Wang, Ling; Xia, Jielai

    2014-01-01

    Grade information has been considered in Yuan et al. (2007) wherein they proposed a Quasi-CRM method to incorporate the grade toxicity information in phase I trials. A potential problem with the Quasi-CRM model is that the choice of skeleton may dramatically vary the performance of the CRM model, which results in similar consequences for the Quasi-CRM model. In this paper, we propose a new model by utilizing bayesian model selection approach – Robust Quasi-CRM model – to tackle the above-mentioned pitfall with the Quasi-CRM model. The Robust Quasi-CRM model literally inherits the BMA-CRM model proposed by Yin and Yuan (2009) to consider a parallel of skeletons for Quasi-CRM. The superior performance of Robust Quasi-CRM model was demonstrated by extensive simulation studies. We conclude that the proposed method can be freely used in real practice. PMID:24875783

  2. Population Pharmacokinetic-Pharmacodynamic Modeling of 5-Fluorouracil for Toxicities in Rats.

    Science.gov (United States)

    Kobuchi, Shinji; Ito, Yukako; Sakaeda, Toshiyuki

    2017-08-01

    Myelosuppression is a dose-limiting toxicity of 5-fluorouracil (5-FU). Predicting the inter- and intra-patient variability in pharmacokinetics and toxicities of 5-FU may contribute to the individualized medicine. This study aimed to establish a population pharmacokinetic-pharmacodynamic model that could evaluate the inter- and intra-individual variability in the plasma 5-FU concentration, 5-FU-induced body weight loss and myelosuppression in rats. Plasma 5-FU concentrations, body weight loss, and blood cell counts in rats following the intravenous administration of various doses of 5-FU for 4 days were used to develop the population pharmacokinetic-pharmacodynamic model. The population pharmacokinetic model consisting of a two-compartment model with Michaelis-Menten elimination kinetics successfully characterized the individual and population predictions of the plasma concentration of 5-FU and provided credible parameter estimates. The estimates of inter-individual variability in maximal rate of saturable metabolism and residual variability were 8.1 and 22.0%, respectively. The population pharmacokinetic-pharmacodynamic model adequately described the individual complete time-course of alterations in body weight loss, erythrocyte, leukocyte, and lymphocyte counts in rats treated with various doses of 5-FU. The inter-individual variability of the drug effects in the pharmacodynamic model for body weight loss was 82.6%, which was relatively high. The results of the present study suggest that not only individual fluctuations in the 5-FU concentration but also the cell sensitivity would affect the onset and degree of 5-FU-induced toxicity. This population pharmacokinetic-pharmacodynamic model could evaluate the inter- and intra-individual variability in drug-induced toxicity and guide the assessments of novel anticancer agents in drug development.

  3. Toxicity data for modeling impacts of oil components in an Arctic ecosystem.

    Science.gov (United States)

    Olsen, G H; Klok, C; Hendriks, A J; Geraudie, P; De Hoop, L; De Laender, F; Farmen, E; Grøsvik, B E; Hansen, B H; Hjorth, M; Jansen, C R; Nordtug, T; Ravagnan, E; Viaene, K; Carroll, J

    2013-09-01

    Ecological impact assessment modeling systems are valuable support tools for managing impacts from commercial activities on marine habitats and species. The inclusion of toxic effects modeling in these systems is predicated on the availability and quality of ecotoxicology data. Here we report on a data gathering exercise to obtain toxic effects data on oil compounds for a selection of cold-water marine species of fish and plankton associated with the Barents Sea ecosystem. Effects data were collated from historical and contemporary literature resources for the endpoints mortality, development, growth, bioaccumulation and reproduction. Evaluating the utility and applicability of these data for modeling, we find that data coverage is limited to a sub-set of the required endpoints. There is a need for new experimental studies for zooplankton focused on the endpoints development and bioaccumulation and for larvae and juvenile fish focused on growth and development. Copyright © 2013 The Authors. Published by Elsevier Ltd.. All rights reserved.

  4. Bonding and Molecular Geometry without Orbitals- The Electron Domain Model

    Science.gov (United States)

    Gillespie, Ronald J.; Spencer, James N.; Moog, Richard S.

    1996-07-01

    An alternative to the conventional valence bond approach to bonding and geometry-the electron domain model-is presented. This approach avoids some of the problems with the standard approach and presents fewer difficulties for the student, while still providing a physical basis for the VSEPR model and a link to the valence bond model. The electron domain model also emphasizes the importance of the Pauli principle in understanding the chemical bond and molecular geometry. A letter from Derek W. Smith in our April 2000 issue addresses the above.

  5. Pharmacophore modeling and in silico toxicity assessment of potential anticancer agents from African medicinal plants.

    Science.gov (United States)

    Ntie-Kang, Fidele; Simoben, Conrad Veranso; Karaman, Berin; Ngwa, Valery Fuh; Judson, Philip Neville; Sippl, Wolfgang; Mbaze, Luc Meva'a

    2016-01-01

    Molecular modeling has been employed in the search for lead compounds of chemotherapy to fight cancer. In this study, pharmacophore models have been generated and validated for use in virtual screening protocols for eight known anticancer drug targets, including tyrosine kinase, protein kinase B β, cyclin-dependent kinase, protein farnesyltransferase, human protein kinase, glycogen synthase kinase, and indoleamine 2,3-dioxygenase 1. Pharmacophore models were validated through receiver operating characteristic and Güner-Henry scoring methods, indicating that several of the models generated could be useful for the identification of potential anticancer agents from natural product databases. The validated pharmacophore models were used as three-dimensional search queries for virtual screening of the newly developed AfroCancer database (~400 compounds from African medicinal plants), along with the Naturally Occurring Plant-based Anticancer Compound-Activity-Target dataset (comprising ~1,500 published naturally occurring plant-based compounds from around the world). Additionally, an in silico assessment of toxicity of the two datasets was carried out by the use of 88 toxicity end points predicted by the Lhasa's expert knowledge-based system (Derek), showing that only an insignificant proportion of the promising anticancer agents would be likely showing high toxicity profiles. A diversity study of the two datasets, carried out using the analysis of principal components from the most important physicochemical properties often used to access drug-likeness of compound datasets, showed that the two datasets do not occupy the same chemical space.

  6. Accounting of inter-electron correlations in the model of mobile electron shells

    International Nuclear Information System (INIS)

    Panov, Yu.D.; Moskvin, A.S.

    2000-01-01

    One studied the basic peculiar features of the model for mobile electron shells for multielectron atom or cluster. One offered a variation technique to take account of the electron correlations where the coordinates of the centre of single-particle atomic orbital served as variation parameters. It enables to interpret dramatically variation of electron density distribution under anisotropic external effect in terms of the limited initial basis. One studied specific correlated states that might make correlation contribution into the orbital current. Paper presents generalization of the typical MO-LCAO pattern with the limited set of single particle functions enabling to take account of additional multipole-multipole interactions in the cluster [ru

  7. Developing a model for application of electronic banking based on electronic trust

    Directory of Open Access Journals (Sweden)

    Amir Hooshang Nazarpoori

    2014-05-01

    Full Text Available This study develops a model for application of electronic banking based on electronic trust among costumers of Day bank in KhoramAbad city. A sample of 150 people was selected based on stratified random sampling. Questionnaires were used for the investigation. Results indicate that technology-based factors, user-based factors, and trust had negative relationships with perceived risk types including financial, functional, personal, and private. Moreover, trust including trust in system and trust in bank had a positive relationship with tendency to use and real application of electronic banking.

  8. A model for electron/ion recombination in ionization chambers

    International Nuclear Information System (INIS)

    Sailor, W.C.

    1988-05-01

    The recombination of free electrons and positive ions along charged particle tracks in gases has been modeled using electron tranport equations, which assume homogeneous distribution in the vicinity of the tracks. The equations include space charge terms, which have been negelected in previous models. A formula for the electron yield as a function of detector applied potential is obtained from a perturbation solution valid when the ratio of the Debye length to the charge column radius is larger then unity. When this ratio is very large, the formula reduces to that of previous models. Pulse height measurements in a 3 He ionization chamber indicate 2% to 30% losses to recombination which vary with applied field, particle type, and energy. Using reasonable values for the electron transport coefficients, the calculated loss of signal to recommendation is generally in agreement with experiment, but the variation with applied bias is stronger in the experiment

  9. Task Flow Modeling in Electronic Business Environments

    Directory of Open Access Journals (Sweden)

    2007-01-01

    Full Text Available In recent years, internet based commerce has developed as a new paradigm. Many factors such as "at home delivery", easy ordering, and usually lower prices contributed to the success of the e-commerce. However, more recently, companies realized that one of the major factors in having a successful internet based business is the design of a user interface that is in concordance with the users' expectations, which includes both functionality and user friendly features. The func-tionality feature of an e-business interface is one of the most important elements when discussing about a specific internet based business. In our paper, we present methods to model task flows for e-business interfaces. We strengthen our study with the design modeling of a practical scenario that may appear in an on-line commercial environment.

  10. A Model for an Electronic Information Marketplace

    Directory of Open Access Journals (Sweden)

    Wei Ge

    2005-11-01

    Full Text Available As the information content on the Internet increases, the task of locating desired information and assessing its quality becomes increasingly difficult. This development causes users to be more willing to pay for information that is focused on specific issues, verifiable, and available upon request. Thus, the nature of the Internet opens up the opportunity for information trading. In this context, the Internet cannot only be used to close the transaction, but also to deliver the product - desired information - to the user. Early attempts to implement such business models have fallen short of expectations. In this paper, we discuss the limitations of such practices and present a modified business model for information trading, which uses a reverse auction approach together with a multiple-buyer price discovery process

  11. Electron correlations in narrow energy bands: modified polar model approach

    Directory of Open Access Journals (Sweden)

    L. Didukh

    2008-09-01

    Full Text Available The electron correlations in narrow energy bands are examined within the framework of the modified form of polar model. This model permits to analyze the effect of strong Coulomb correlation, inter-atomic exchange and correlated hopping of electrons and explain some peculiarities of the properties of narrow-band materials, namely the metal-insulator transition with an increase of temperature, nonlinear concentration dependence of Curie temperature and peculiarities of transport properties of electronic subsystem. Using a variant of generalized Hartree-Fock approximation, the single-electron Green's function and quasi-particle energy spectrum of the model are calculated. Metal-insulator transition with the change of temperature is investigated in a system with correlated hopping. Processes of ferromagnetic ordering stabilization in the system with various forms of electronic DOS are studied. The static conductivity and effective spin-dependent masses of current carriers are calculated as a function of electron concentration at various DOS forms. The correlated hopping is shown to cause the electron-hole asymmetry of transport and ferromagnetic properties of narrow band materials.

  12. An evaluation of biotic ligand models predicting acute copper toxicity to Daphnia magna in wastewater effluent.

    Science.gov (United States)

    Constantino, Carlos; Scrimshaw, Mark; Comber, Sean; Churchley, John

    2011-04-01

    The toxicity of Cu to Daphnia magna was investigated in a series of 48-h immobilization assays in effluents from four wastewater treatment works. The assay results were compared with median effective concentration (EC50) forecasts produced by the HydroQual biotic ligand model (BLM), the refined D. magna BLM, and a modified BLM that was constructed by integrating the refined D. magna biotic ligand characterization with the Windermere humic aqueous model (WHAM) VI geochemical speciation model, which also accommodated additional effluent characteristics as model inputs. The results demonstrated that all the BLMs were capable of predicting toxicity by within a factor of two, and that the modified BLM produced the most accurate toxicity forecasts. The refined D. magna BLM offered the most robust assessment of toxicity in that it was not reliant on the inclusion of effluent characteristics or optimization of the dissolved organic carbon active fraction to produce forecasts that were accurate by within a factor of two. The results also suggested that the biotic ligand stability constant for Na may be a poor approximation of the mechanisms governing the influence of Na where concentrations exceed the range within which the biotic ligand stability constant value had been determined. These findings support the use of BLMs for the establishment of site-specific water quality standards in waters that contain a substantial amount of wastewater effluent, but reinforces the need for regulators to scrutinize the composition of models, their thermodynamic and biotic ligand parameters, and the limitations of those parameters. Copyright © 2011 SETAC.

  13. A Novel Experimental and Modelling Strategy for Nanoparticle Toxicity Testing Enabling the Use of Small Quantities.

    Science.gov (United States)

    van Pomeren, Marinda; Peijnenburg, Willie J G M; Brun, Nadja R; Vijver, Martina G

    2017-11-06

    Metallic nanoparticles (NPs) differ from other metal forms with respect to their large surface to volume ratio and subsequent inherent reactivity. Each new modification to a nanoparticle alters the surface to volume ratio, fate and subsequently the toxicity of the particle. Newly-engineered NPs are commonly available only in low quantities whereas, in general, rather large amounts are needed for fate characterizations and effect studies. This challenge is especially relevant for those NPs that have low inherent toxicity combined with low bioavailability. Therefore, within our study, we developed new testing strategies that enable working with low quantities of NPs. The experimental testing method was tailor-made for NPs, whereas we also developed translational models based on different dose-metrics allowing to determine dose-response predictions for NPs. Both the experimental method and the predictive models were verified on the basis of experimental effect data collected using zebrafish embryos exposed to metallic NPs in a range of different chemical compositions and shapes. It was found that the variance in the effect data in the dose-response predictions was best explained by the minimal diameter of the NPs, whereas the data confirmed that the predictive model is widely applicable to soluble metallic NPs. The experimental and model approach developed in our study support the development of (eco)toxicity assays tailored to nano-specific features.

  14. Classical Antiferromagnetism in Kinetically Frustrated Electronic Models

    Science.gov (United States)

    Sposetti, C. N.; Bravo, B.; Trumper, A. E.; Gazza, C. J.; Manuel, L. O.

    2014-05-01

    We study, by means of the density matrix renormalization group, the infinite U Hubbard model—with one hole doped away from half filling—in triangular and square lattices with frustrated hoppings, which invalidate Nagaoka's theorem. We find that these kinetically frustrated models have antiferromagnetic ground states with classical local magnetization in the thermodynamic limit. We identify the mechanism of this kinetic antiferromagnetism with the release of the kinetic energy frustration, as the hole moves in the established antiferromagnetic background. This release can occur in two different ways: by a nontrivial spin Berry phase acquired by the hole, or by the effective vanishing of the hopping amplitude along the frustrating loops.

  15. Prediction Model for Relativistic Electrons at Geostationary Orbit

    Science.gov (United States)

    Khazanov, George V.; Lyatsky, Wladislaw

    2008-01-01

    We developed a new prediction model for forecasting relativistic (greater than 2MeV) electrons, which provides a VERY HIGH correlation between predicted and actually measured electron fluxes at geostationary orbit. This model implies the multi-step particle acceleration and is based on numerical integrating two linked continuity equations for primarily accelerated particles and relativistic electrons. The model includes a source and losses, and used solar wind data as only input parameters. We used the coupling function which is a best-fit combination of solar wind/interplanetary magnetic field parameters, responsible for the generation of geomagnetic activity, as a source. The loss function was derived from experimental data. We tested the model for four year period 2004-2007. The correlation coefficient between predicted and actual values of the electron fluxes for whole four year period as well as for each of these years is stable and incredibly high (about 0.9). The high and stable correlation between the computed and actual electron fluxes shows that the reliable forecasting these electrons at geostationary orbit is possible.

  16. Modeling and simulation of electronic structure, material interface and random doping in nano-electronic devices

    International Nuclear Information System (INIS)

    Chen Duan; Wei Guowei

    2010-01-01

    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano-scale. By optimization of the energy functional, we derive consistently coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano-transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano-electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence

  17. Theoretical model of fast electron emission from surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Reinhold, C.; Burgdoerfer, J. [Univ. of Tennessee, Knoxville, TN (United States)]|[Oak Ridge National Laboratory, TN (United States)

    1993-05-01

    Electron emission in glancing-angle ion-surface collisions has become a focus of ion-surface interactions. Electron spectra can provide detailed information on the above surface neutralization dynamics of multiply charged ions, the electronic structure of the surface (surface density of states), and the long-ranged image interactions near the surface. Recent experiments have found that the convoy peak, well known from ion-atom and ion-solid collisions, is dramatically altered. The peak is broadened and shifted in energy which has been attributed to dynamical image interactions. We present a microscopic model for the emission of fast electrons in glancing-angle surface collisions. A classical trajectory Monte Carlo approach is utilized to calculate the evolution of electrons in the presence of their self image, the projectile Coulomb field and the image potential induced by the projectile. The excitation of collective surface modes is also incorporated.

  18. Computational systems biology and dose-response modeling in relation to new directions in toxicity testing.

    Science.gov (United States)

    Zhang, Qiang; Bhattacharya, Sudin; Andersen, Melvin E; Conolly, Rory B

    2010-02-01

    The new paradigm envisioned for toxicity testing in the 21st century advocates shifting from the current animal-based testing process to a combination of in vitro cell-based studies, high-throughput techniques, and in silico modeling. A strategic component of the vision is the adoption of the systems biology approach to acquire, analyze, and interpret toxicity pathway data. As key toxicity pathways are identified and their wiring details elucidated using traditional and high-throughput techniques, there is a pressing need to understand their qualitative and quantitative behaviors in response to perturbation by both physiological signals and exogenous stressors. The complexity of these molecular networks makes the task of understanding cellular responses merely by human intuition challenging, if not impossible. This process can be aided by mathematical modeling and computer simulation of the networks and their dynamic behaviors. A number of theoretical frameworks were developed in the last century for understanding dynamical systems in science and engineering disciplines. These frameworks, which include metabolic control analysis, biochemical systems theory, nonlinear dynamics, and control theory, can greatly facilitate the process of organizing, analyzing, and understanding toxicity pathways. Such analysis will require a comprehensive examination of the dynamic properties of "network motifs"--the basic building blocks of molecular circuits. Network motifs like feedback and feedforward loops appear repeatedly in various molecular circuits across cell types and enable vital cellular functions like homeostasis, all-or-none response, memory, and biological rhythm. These functional motifs and associated qualitative and quantitative properties are the predominant source of nonlinearities observed in cellular dose response data. Complex response behaviors can arise from toxicity pathways built upon combinations of network motifs. While the field of computational cell

  19. Evaluation of the toxicity of tirapazamine plus cisplatin in a mouse tumor model

    International Nuclear Information System (INIS)

    Adam, M.; Ottenjann, S.; Kuenzel, G.; Nieder, C.; Molls, M.; Busch, R.; Erhardt, W.

    2006-01-01

    Background and purpose: tirapazamine (TPZ) is an anticancer drug that is selectively activated by the low oxygen environment in solid tumors. Furthermore, TPZ also enhances the tumor cell-killing effect of cisplatin. So far, detailed information on the toxicity of combined treatment is rare. The authors evaluated the toxicity of TPZ in combination with cisplatin in a mouse tumor model. For this purpose, general toxicity was monitored and all inner organs were examined histologically. Material and methods: RIF-1 fibrosarcomas of murine origin growing in the right hindfoot dorsum of C3H mice were used. The animals were treated with 10 x 2 Gy irradiation plus six i.p. injections of 4 mg/kg cisplatin (total dose 24 mg/kg) together with varying doses of TPZ (0-28 mg/kg per injection; total dose 0, 43.2, 86.4, 129.6, 151.2, 172.8 mg/kg). Treatment was applied within 2 weeks (figure 1). Total observation period was up to 35 days. Results: combined treatment with TPZ led to a dose-dependent, significant decrease in motor activity (table 1) and body weight and an increase in mortality (figures 2 and 3, tables 2 and 3). Histological analyses showed areas of necrosis in the heart, liver and kidney and gastric ulcers (table 4). Cisplatin alone produced no severe toxicity. Tumor doubling times were TPZ dose-dependent and comparable with data from the literature (figures 4 and 5, table 3). (orig.)

  20. Toxicity evaluation of biodegradable chitosan nanoparticles using a zebrafish embryo model

    Science.gov (United States)

    Hu, Yu-Lan; Qi, Wang; Han, Feng; Shao, Jian-Zhong; Gao, Jian-Qing

    2011-01-01

    Background Although there are a number of reports regarding the toxicity evaluation of inorganic nanoparticles, knowledge on biodegradable nanomaterials, which have always been considered safe, is still limited. For example, the toxicity of chitosan nanoparticles, one of the most widely used drug/gene delivery vehicles, is largely unknown. In the present study, the zebrafish model was used for a safety evaluation of this nanocarrier. Methods Chitosan nanoparticles with two particle sizes were prepared by ionic cross-linking of chitosan with sodium tripolyphosphate. Chitosan nanoparticles of different concentrations were incubated with zebrafish embryos, and ZnO nanoparticles were used as the positive control. Results Embryo exposure to chitosan nanoparticles and ZnO nanoparticles resulted in a decreased hatching rate and increased mortality, which was concentration-dependent. Chitosan nanoparticles at a size of 200 nm caused malformations, including a bent spine, pericardial edema, and an opaque yolk in zebrafish embryos. Furthermore, embryos exposed to chitosan nanoparticles showed an increased rate of cell death, high expression of reactive oxygen species, as well as overexpression of heat shock protein 70, indicating that chitosan nanoparticles can cause physiological stress in zebrafish. The results also suggest that the toxicity of biodegradable nanocarriers such as chitosan nanoparticles must be addressed, especially considering the in vivo distribution of these nanoscaled particles. Conclusion Our results add new insights into the potential toxicity of nanoparticles produced by biodegradable materials, and may help us to understand better the nanotoxicity of drug delivery carriers. PMID:22267920

  1. Utilization of the Zucker Diabetic Fatty (ZDF) Rat Model for Investigating Hypoglycemia-related Toxicities.

    Science.gov (United States)

    Tirmenstein, Mark; Horvath, Joseph; Graziano, Michael; Mangipudy, Raja; Dorr, Thomas; Colman, Karyn; Zinker, Bradley; Kirby, Mark; Cheng, Peter T W; Patrone, Laura; Kozlosky, John; Reilly, Timothy P; Wang, Victor; Janovitz, Evan

    2015-08-01

    Glucokinase (GK) catalyzes the initial step in glycolysis and is a key regulator of glucose homeostasis. Therefore, glucokinase activators (GKa) have potential benefit in treating type 2 diabetes. Administration of a Bristol-Myers Squibb GKa (BMS-820132) to healthy euglycemic Sprague-Dawley (SD) rats and beagle dogs in 1 mo toxicology studies resulted in marked and extended hypoglycemia with associated clinical signs of toxicity and degenerative histopathological changes in the stomach, sciatic nerve, myocardium, and skeletal muscles at exposures comparable to those expected at therapeutic clinical exposures. To investigate whether these adverse effects were secondary to exaggerated pharmacology (prolonged hypoglycemia), BMS-820132 was administered daily to male Zucker diabetic fatty (ZDF) rats for 1 mo. ZDF rats are markedly hyperglycemic and insulin resistant. BMS-820132 did not induce hypoglycemia, clinical signs of hypoglycemia, or any of the histopathologic adverse effects observed in the 1 mo toxicology studies at exposures that exceeded those observed in SD rats and dogs. This indicates that the toxicity observed in euglycemic animals was secondary to the exaggerated pharmacology of potent GK activation. This study indicates that ZDF rats, with conventional toxicity studies, are a useful disease model for testing antidiabetic agents and determining toxicities that are independent of prolonged hypoglycemia. © 2015 by The Author(s).

  2. Modeling the customer in electronic commerce.

    Science.gov (United States)

    Helander, M G; Khalid, H M

    2000-12-01

    This paper reviews interface design of web pages for e-commerce. Different tasks in e-commerce are contrasted. A systems model is used to illustrate the information flow between three subsystems in e-commerce: store environment, customer, and web technology. A customer makes several decisions: to enter the store, to navigate, to purchase, to pay, and to keep the merchandize. This artificial environment must be designed so that it can support customer decision-making. To retain customers it must be pleasing and fun, and create a task with natural flow. Customers have different needs, competence and motivation, which affect decision-making. It may therefore be important to customize the design of the e-store environment. Future ergonomics research will have to investigate perceptual aspects, such as presentation of merchandize, and cognitive issues, such as product search and navigation, as well as decision making while considering various economic parameters. Five theories on e-commerce research are presented.

  3. A New Perspective for Modeling Power Electronics Converters : Complementarity Framework

    NARCIS (Netherlands)

    Vasca, Francesco; Iannelli, Luigi; Camlibel, M. Kanat; Frasca, Roberto

    2009-01-01

    The switching behavior of power converters with "ideal" electronic devices (EDs) makes it difficult to define a switched model that describes the dynamics of the converter in all possible operating conditions, i.e., a "complete" model. Indeed, simplifying assumptions on the sequences of modes are

  4. Test of theoretical models for ultrafast heterogeneous electron ...

    Indian Academy of Sciences (India)

    Administrator

    with the predictions of different theoretical models for light-induced ultrafast heterogeneous electron transfer (HET). ... theory model based on molecular dynamics simulations for the vibrational modes were also considered. Based on the known vibrational .... Pseudo 3D map of a 2PPE measurement with. Pe' achored via the ...

  5. Modeling paraxial wave propagation in free-electron laser oscillators

    NARCIS (Netherlands)

    Karssenberg, J.G.; van der Slot, Petrus J.M.; Volokhine, I.; Verschuur, Jeroen W.J.; Boller, Klaus J.

    2006-01-01

    Modeling free-electron laser (FEL) oscillators requires calculation of both the light-beam interaction within the undulator and the light propagation outside the undulator. We have developed a paraxial optical propagation code that can be combined with various existing models of gain media, for

  6. Spin delocalization phase transition in a correlated electrons model

    International Nuclear Information System (INIS)

    Huerta, L.

    1990-11-01

    In a simplified one-site model for correlated electrons systems we show the existence of a phase transition corresponding to spin delocalization. The system becomes a solvable model and zero-dimensional functional techniques are used. (author). 7 refs, 3 figs

  7. Modeling the evolution of the aerosol cloud of toxicants in the atmosphere

    Directory of Open Access Journals (Sweden)

    Bondarchuk Ivan

    2017-01-01

    Full Text Available Using the methods of mathematical modeling, the formation and evolution of aerosol clouds of toxicants in the atmosphere from the chemical industry enterprises, thermal power engineering and rocket carriers of space vehicles is analyzed. The processes of dynamic interaction of drops between themselves and a two-phase flow, processes of agglomeration, crushing and evaporation of aerosol particles are taken into account. The results of numerical calculations are presented.

  8. The plant decapeptide OSIP108 prevents copper-induced toxicity in various models for Wilson disease.

    Science.gov (United States)

    Spincemaille, Pieter; Pham, Duc-Hung; Chandhok, Gursimran; Verbeek, Jef; Zibert, Andree; Libbrecht, Louis; Schmidt, Hartmut; Esguerra, Camila V; de Witte, Peter A M; Cammue, Bruno P A; Cassiman, David; Thevissen, Karin

    2014-10-15

    Wilson disease (WD) is caused by accumulation of excess copper (Cu) due to a mutation in the gene encoding the liver Cu transporter ATP7B, and is characterized by acute liver failure or cirrhosis and neuronal cell death. We investigated the effect of OSIP108, a plant derived decapeptide that prevents Cu-induced apoptosis in yeast and human cells, on Cu-induced toxicity in various mammalian in vitro models relevant for WD and in a Cu-toxicity zebrafish larvae model applicable to WD. The effect of OSIP108 was evaluated on viability of various cell lines in the presence of excess Cu, on liver morphology of a Cu-treated zebrafish larvae strain that expresses a fluorescent reporter in hepatocytes, and on oxidative stress levels in wild type AB zebrafish larvae. OSIP108 increased not only viability of Cu-treated CHO cells transgenically expressing ATP7B and the common WD-causing mutant ATP7B(H1069Q), but also viability of Cu-treated human glioblastoma U87 cells. Aberrancies in liver morphology of Cu-treated zebrafish larvae were observed, which were further confirmed as Cu-induced hepatotoxicity by liver histology. Injections of OSIP108 into Cu-treated zebrafish larvae significantly increased the amount of larvae with normal liver morphology and decreased Cu-induced production of reactive oxygen species. OSIP108 prevents Cu-induced toxicity in in vitro models and in a Cu-toxicity zebrafish larvae model applicable to WD. All the above data indicate the potential of OSIP108 as a drug lead for further development as a novel WD treatment. Copyright © 2014 Elsevier Inc. All rights reserved.

  9. MODEL OF ELECTRON CLOUD INSTABILITY IN FERMILAB RECYCLER

    Energy Technology Data Exchange (ETDEWEB)

    Antipov, Sergey A. [Chicago U.; Burov, A. [Fermilab; Nagaitsev, S. [Fermilab

    2016-10-04

    An electron cloud instability might limit the intensity in the Fermilab Recycler after the PIP-II upgrade. A multibunch instability typically develops in the horizontal plane within a hundred turns and, in certain conditions, leads to beam loss. Recent studies have indicated that the instability is caused by an electron cloud, trapped in the Recycler index dipole magnets. We developed an analytical model of an electron cloud driven instability with the electrons trapped in combined function dipoles. The resulting instability growth rate of about 30 revolutions is consistent with experimental observations and qualitatively agrees with the simulation in the PEI code. The model allows an estimation of the instability rate for the future intensity upgrades.

  10. Modelling hot electron generation in short pulse target heating experiments

    Directory of Open Access Journals (Sweden)

    Sircombe N.J.

    2013-11-01

    Full Text Available Target heating experiments planned for the Orion laser facility, and electron beam driven fast ignition schemes, rely on the interaction of a short pulse high intensity laser with dense material to generate a flux of energetic electrons. It is essential that the characteristics of this electron source are well known in order to inform transport models in radiation hydrodynamics codes and allow effective evaluation of experimental results and forward modelling of future campaigns. We present results obtained with the particle in cell (PIC code EPOCH for realistic target and laser parameters, including first and second harmonic light. The hot electron distributions are characterised and their implications for onward transport and target heating are considered with the aid of the Monte-Carlo transport code THOR.

  11. USEtox - The UNEP-SETAC toxicity model: recommended characterisation factors for human toxicity and freshwater ecotoxicity in Life Cycle Impact Assessment

    DEFF Research Database (Denmark)

    Rosenbaum, Ralph K.; Bachmann, Till M; Gold, Lois S.

    2008-01-01

    key fate, exposure and effect issues via comparison of the final characterisation factors and selected intermediate outputs for fate, human exposure and toxic effects for the test set applied to all models. Results. Through this process, we were able to reduce inter-model variation from an initial...... variation between the CFs of each model respectively. The achieved reduction of inter-model variability by up to 11 orders of magnitude is a significant improvement. Conclusions. USEtox provides a parsimonious and transparent tool for human health and ecosystem CF estimates. Based on a referenced database......, it has now been used to calculate CFs for several thousand substances and forms the basis of the recommendations from UNEP-SETAC’s Life Cycle Initiative regarding characterization of toxic impacts in Life Cycle Assessment. Recommendations and Perspectives. We provide both recommended and interim (not...

  12. Transformer Model in Wide Frequency Bandwidth for Power Electronics Systems

    OpenAIRE

    Gonzalez-Garcia, Carlos; Pleite, Jorge

    2013-01-01

    The development of the smart grids leads to new challenges on the power electronics equipment and power transformers. The use of power electronic transformer presents several advantages, but new problems related with the application of high frequency voltage and current components come across. Thus, an accurate knowledge of the transformer behavior in a wide frequency range is mandatory. A novel modeling procedure to relate the transformer physical behavior and its frequency response by means...

  13. Modeling electron fractionalization with unconventional Fock spaces

    Science.gov (United States)

    Cobanera, Emilio

    2017-08-01

    It is shown that certain fractionally-charged quasiparticles can be modeled on D-dimensional lattices in terms of unconventional yet simple Fock algebras of creation and annihilation operators. These unconventional Fock algebras are derived from the usual fermionic algebra by taking roots (the square root, cubic root, etc) of the usual fermionic creation and annihilation operators. If the fermions carry non-Abelian charges, then this approach fractionalizes the Abelian charges only. In particular, the mth-root of a spinful fermion carries charge e/m and spin 1/2. Just like taking a root of a complex number, taking a root of a fermion yields a mildly non-unique result. As a consequence, there are several possible choices of quantum exchange statistics for fermion-root quasiparticles. These choices are tied to the dimensionality D=1,2,3,\\ldots of the lattice by basic physical considerations. One particular family of fermion-root quasiparticles is directly connected to the parafermion zero-energy modes expected to emerge in certain mesoscopic devices involving fractional quantum Hall states. Hence, as an application of potential mesoscopic interest, I investigate numerically the hybridization of Majorana and parafermion zero-energy edge modes caused by fractionalizing but charge-conserving tunneling.

  14. Ionospheric topside models compared with experimental electron density profiles

    Directory of Open Access Journals (Sweden)

    S. M. Radicella

    2005-06-01

    Full Text Available Recently an increasing number of topside electron density profiles has been made available to the scientific community on the Internet. These data are important for ionospheric modeling purposes, since the experimental information on the electron density above the ionosphere maximum of ionization is very scarce. The present work compares NeQuick and IRI models with the topside electron density profiles available in the databases of the ISIS2, IK19 and Cosmos 1809 satellites. Experimental electron content from the F2 peak up to satellite height and electron densities at fixed heights above the peak have been compared under a wide range of different conditions. The analysis performed points out the behavior of the models and the improvements needed to be assessed to have a better reproduction of the experimental results. NeQuick topside is a modified Epstein layer, with thickness parameter determined by an empirical relation. It appears that its performance is strongly affected by this parameter, indicating the need for improvements of its formulation. IRI topside is based on Booker's approach to consider two parts with constant height gradients. It appears that this formulation leads to an overestimation of the electron density in the upper part of the profiles, and overestimation of TEC.

  15. A ballistic transport model for electronic excitation following particle impact

    Science.gov (United States)

    Hanke, S.; Heuser, C.; Weidtmann, B.; Wucher, A.

    2018-01-01

    We present a ballistic model for the transport of electronic excitation energy induced by keV particle bombardment onto a solid surface. Starting from a free electron gas model, the Boltzmann transport equation (BTE) is employed to follow the evolution of the temporal and spatial distribution function f (r → , k → , t) describing the occupation probability of an electronic state k → at position r → and time t. Three different initializations of the distribution function are considered: i) a thermal distribution function with a locally and temporally elevated electron temperature, ii) a peak excitation at a specific energy above the Fermi level with a quasi-isotropic distribution in k-space and iii) an anisotropic peak excitation with k-vectors oriented in a specific transport direction. While the first initialization resembles a distribution function which may, for instance, result from electronic friction of moving atoms within an ion induced collision cascade, the peak excitation can in principle result from an autoionization process after excitation in close binary collisions. By numerically solving the BTE, we study the electronic energy exchange along a one dimensional transport direction to obtain a time and space resolved excitation energy distribution function, which is then analyzed in view of general transport characteristics of the chosen model system.

  16. Dispersion modeling of accidental releases of toxic gases - Sensitivity study and optimization of the meteorological input

    Science.gov (United States)

    Baumann-Stanzer, K.; Stenzel, S.

    2009-04-01

    Several air dispersion models are available for prediction and simulation of the hazard areas associated with accidental releases of toxic gases. The most model packages (commercial or free of charge) include a chemical database, an intuitive graphical user interface (GUI) and automated graphical output for effective presentation of results. The models are designed especially for analyzing different accidental toxic release scenarios ("worst-case scenarios"), preparing emergency response plans and optimal countermeasures as well as for real-time risk assessment and management. Uncertainties in the meteorological input together with incorrect estimates of the source play a critical role for the model results. The research project RETOMOD (reference scenarios calculations for toxic gas releases - model systems and their utility for the fire brigade) was conducted by the Central Institute for Meteorology and Geodynamics (ZAMG) in cooperation with the Vienna fire brigade, OMV Refining & Marketing GmbH and Synex Ries & Greßlehner GmbH. RETOMOD was funded by the KIRAS safety research program at the Austrian Ministry of Transport, Innovation and Technology (www.kiras.at). The main tasks of this project were 1. Sensitivity study and optimization of the meteorological input for modeling of the hazard areas (human exposure) during the accidental toxic releases. 2. Comparison of several model packages (based on reference scenarios) in order to estimate the utility for the fire brigades. This presentation gives a short introduction to the project and presents the results of task 1 (meteorological input). The results of task 2 are presented by Stenzel and Baumann-Stanzer in this session. For the aim of this project, the observation-based analysis and forecasting system INCA, developed in the Central Institute for Meteorology and Geodynamics (ZAMG) was used. INCA (Integrated Nowcasting through Comprehensive Analysis) data were calculated with 1 km horizontal resolution and

  17. L-carnitine increases survival in a murine model of severe verapamil toxicity.

    Science.gov (United States)

    Perez, Eric; Chu, Jason; Bania, Theodore; Medlej, Kamal

    2011-11-01

    L-carnitine is an essential compound involved in cellular energy production through free fatty acid metabolism. It has been theorized that severe verapamil toxicity "shifts" heart energy production away from free fatty acids and toward other sources, contributing to profound cardiogenic shock. The primary study objective was to determine whether intravenous (IV) L-carnitine affects survival in severe verapamil toxicity. Secondary objectives were to determine the effects on hemodynamic parameters. The authors hypothesized that IV L-carnitine would increase both survival and hemodynamic parameters in severe verapamil toxicity. This was a controlled, blinded animal investigation. Sixteen male rats were anesthetized, ventilated, and instrumented to record mean arterial pressure (MAP) and heart rate. Verapamil toxicity was achieved by a constant infusion of 5 mg/kg/hr. After 5 minutes a bolus of 50 mg/kg of either L-carnitine or normal saline was given. The experiment concluded when either 10% of baseline MAP was achieved or 150 minutes had elapsed. The data were analyzed using Kaplan-Meier analysis, log rank test, and analysis of variance. The median survival for the animals in the L-carnitine group was 140.75 minutes (interquartile range [IQR] = 98.6 to 150 minutes), and for those in the normal saline group it was 49.19 minutes (IQR = 39.02 to 70.97 minutes; p = 0.0001). At 15 minutes the MAP was 20.45 mm Hg greater in the animals in the L-carnitine group than in the animals in the normal saline group (95% confidence interval [CI] = 0.25 to 40.65; p = 0.047). When compared with saline, IV L-carnitine increases survival and MAP in a murine model of severe verapamil toxicity. © 2011 by the Society for Academic Emergency Medicine.

  18. Large-scale assessment of the zebrafish embryo as a possible predictive model in toxicity testing.

    Directory of Open Access Journals (Sweden)

    Shaukat Ali

    Full Text Available BACKGROUND: In the drug discovery pipeline, safety pharmacology is a major issue. The zebrafish has been proposed as a model that can bridge the gap in this field between cell assays (which are cost-effective, but low in data content and rodent assays (which are high in data content, but less cost-efficient. However, zebrafish assays are only likely to be useful if they can be shown to have high predictive power. We examined this issue by assaying 60 water-soluble compounds representing a range of chemical classes and toxicological mechanisms. METHODOLOGY/PRINCIPAL FINDINGS: Over 20,000 wild-type zebrafish embryos (including controls were cultured individually in defined buffer in 96-well plates. Embryos were exposed for a 96 hour period starting at 24 hours post fertilization. A logarithmic concentration series was used for range-finding, followed by a narrower geometric series for LC(50 determination. Zebrafish embryo LC(50 (log mmol/L, and published data on rodent LD(50 (log mmol/kg, were found to be strongly correlated (using Kendall's rank correlation tau and Pearson's product-moment correlation. The slope of the regression line for the full set of compounds was 0.73403. However, we found that the slope was strongly influenced by compound class. Thus, while most compounds had a similar toxicity level in both species, some compounds were markedly more toxic in zebrafish than in rodents, or vice versa. CONCLUSIONS: For the substances examined here, in aggregate, the zebrafish embryo model has good predictivity for toxicity in rodents. However, the correlation between zebrafish and rodent toxicity varies considerably between individual compounds and compound class. We discuss the strengths and limitations of the zebrafish model in light of these findings.

  19. Dispersion modeling of accidental releases of toxic gases - Comparison of the models and their utility for the fire brigades.

    Science.gov (United States)

    Stenzel, S.; Baumann-Stanzer, K.

    2009-04-01

    Dispersion modeling of accidental releases of toxic gases - Comparison of the models and their utility for the fire brigades. Sirma Stenzel, Kathrin Baumann-Stanzer In the case of accidental release of hazardous gases in the atmosphere, the emergency responders need a reliable and fast tool to assess the possible consequences and apply the optimal countermeasures. For hazard prediction and simulation of the hazard zones a number of air dispersion models are available. The most model packages (commercial or free of charge) include a chemical database, an intuitive graphical user interface (GUI) and automated graphical output for display the results, they are easy to use and can operate fast and effective during stress situations. The models are designed especially for analyzing different accidental toxic release scenarios ("worst-case scenarios"), preparing emergency response plans and optimal countermeasures as well as for real-time risk assessment and management. There are also possibilities for model direct coupling to automatic meteorological stations, in order to avoid uncertainties in the model output due to insufficient or incorrect meteorological data. Another key problem in coping with accidental toxic release is the relative width spectrum of regulations and values, like IDLH, ERPG, AEGL, MAK etc. and the different criteria for their application. Since the particulate emergency responders and organizations require for their purposes unequal regulations and values, it is quite difficult to predict the individual hazard areas. There are a quite number of research studies and investigations coping with the problem, anyway the end decision is up to the authorities. The research project RETOMOD (reference scenarios calculations for toxic gas releases - model systems and their utility for the fire brigade) was conducted by the Central Institute for Meteorology and Geodynamics (ZAMG) in cooperation with the Vienna fire brigade, OMV Refining & Marketing GmbH and

  20. The plant decapeptide OSIP108 prevents copper-induced toxicity in various models for Wilson disease

    Energy Technology Data Exchange (ETDEWEB)

    Spincemaille, Pieter [Centre of Microbial and Plant Genetics (CMPG), KU Leuven, Kasteelpark Arenberg 20, 3001 Heverlee (Belgium); Pham, Duc-Hung [Laboratory for Molecular Biodiscovery, KU Leuven, Campus Gasthuisberg, Herestraat 49, O and N2, 3000 Leuven (Belgium); Chandhok, Gursimran [Clinic for Transplantation Medicine, Münster University Hospital, Albert-Schweitzer-Campus 1, Building A14, D-48149 Münster (Germany); Verbeek, Jef [Department of Hepatology and Metabolic Center, University Hospital Gasthuisberg, Herestraat 49, 3000 Leuven (Belgium); Zibert, Andree [Clinic for Transplantation Medicine, Münster University Hospital, Albert-Schweitzer-Campus 1, Building A14, D-48149 Münster (Germany); Libbrecht, Louis [Department of Hepatology and Metabolic Center, University Hospital Gasthuisberg, Herestraat 49, 3000 Leuven (Belgium); Department of Pathology, University Hospital Ghent, De Pintelaan 185, 9000 Ghent (Belgium); Schmidt, Hartmut [Clinic for Transplantation Medicine, Münster University Hospital, Albert-Schweitzer-Campus 1, Building A14, D-48149 Münster (Germany); Esguerra, Camila V.; Witte, Peter A.M. de [Laboratory for Molecular Biodiscovery, KU Leuven, Campus Gasthuisberg, Herestraat 49, O and N2, 3000 Leuven (Belgium); Cammue, Bruno P.A., E-mail: bruno.cammue@biw.kuleuven.be [Centre of Microbial and Plant Genetics (CMPG), KU Leuven, Kasteelpark Arenberg 20, 3001 Heverlee (Belgium); Department of Plant Systems Biology, VIB, Technologiepark 927, 9052 Ghent (Belgium); Cassiman, David [Department of Hepatology and Metabolic Center, University Hospital Gasthuisberg, Herestraat 49, 3000 Leuven (Belgium); Thevissen, Karin [Centre of Microbial and Plant Genetics (CMPG), KU Leuven, Kasteelpark Arenberg 20, 3001 Heverlee (Belgium)

    2014-10-15

    Background: Wilson disease (WD) is caused by accumulation of excess copper (Cu) due to a mutation in the gene encoding the liver Cu transporter ATP7B, and is characterized by acute liver failure or cirrhosis and neuronal cell death. We investigated the effect of OSIP108, a plant derived decapeptide that prevents Cu-induced apoptosis in yeast and human cells, on Cu-induced toxicity in various mammalian in vitro models relevant for WD and in a Cu-toxicity zebrafish larvae model applicable to WD. Methods: The effect of OSIP108 was evaluated on viability of various cell lines in the presence of excess Cu, on liver morphology of a Cu-treated zebrafish larvae strain that expresses a fluorescent reporter in hepatocytes, and on oxidative stress levels in wild type AB zebrafish larvae. Results: OSIP108 increased not only viability of Cu-treated CHO cells transgenically expressing ATP7B and the common WD-causing mutant ATP7B{sup H1069Q}, but also viability of Cu-treated human glioblastoma U87 cells. Aberrancies in liver morphology of Cu-treated zebrafish larvae were observed, which were further confirmed as Cu-induced hepatotoxicity by liver histology. Injections of OSIP108 into Cu-treated zebrafish larvae significantly increased the amount of larvae with normal liver morphology and decreased Cu-induced production of reactive oxygen species. Conclusions: OSIP108 prevents Cu-induced toxicity in in vitro models and in a Cu-toxicity zebrafish larvae model applicable to WD. General significance: All the above data indicate the potential of OSIP108 as a drug lead for further development as a novel WD treatment. - Highlights: • Wilson disease (WD) is characterized by accumulation of toxic copper (Cu). • OSIP108 increases viability of Cu-treated cellular models applicable to WD. • OSIP108 injections preserve liver morphology of Cu-treated zebrafish larvae. • OSIP108 injections into zebrafish larvae abrogates Cu-induced oxidative stress.

  1. A simple and low-toxic method of preparing small specimens of bacteria, flagellates and their likes for Scanning Electron Microscopy

    DEFF Research Database (Denmark)

    Møller, O. S.; Buchman, K.; Dalsgaard, Inger

    2013-01-01

    The preparation of samples of bacteria and other very small organisms (<50 μm) for Scanning Electron Microscopy is often complex and intricate, which typically involve the use of specialized filter systems, complex handling and toxic chemicals. Based on the methods described in the literature and...... relatively quickly. So far, this method has yielded good results on several pathogenic bacteria and parasites; Aeromonas salmonicida, Yersinia ruckeri, Ichthyobodo necator and theronts of Ichthyophthirius multifiliis....

  2. A search for an animal model of the Spanish toxic oil syndrome.

    Science.gov (United States)

    Hard, G C

    2002-11-01

    To date, pathology characteristics of toxic oil syndrome (TOS), a disease associated with consumption of a contaminated cooking oil in Spain in 1981, have not been reproduced in an animal model. As vasculitis, eosinophilia, and a rise in circulating IgE levels were features of the acute phase of TOS, leading to an autoimmune outcome, a review of predisposition to these aspects across species was conducted. The intent was to determine predisposed strains or species that potentially might be effective in testing the toxic oils and thus defining the precise identity of the toxic contaminant(s). A number of potential candidates emerge from this review. Among mice, these include the NZB mouse hybrids, the MRL/lpr and SJL/J strains, and a transgenic mouse model of eosinophilia. The Brown Norway may be the most appropriate rat strain, while beagle dogs inbred to be genetically predisposed to immune complex disease and vasculitis are also a candidate species. Of the more exotic species, the mink and ferret have characteristics that might make them suitable candidates for testing oil samples.

  3. Use of physiologically based kinetic modeling-facilitated reverse dosimetry of in vitro toxicity data for prediction of in vivo developmental toxicity of tebuconazole in rats.

    Science.gov (United States)

    Li, Hequn; Zhang, Mengying; Vervoort, Jacques; Rietjens, Ivonne M C M; van Ravenzwaay, Bennard; Louisse, Jochem

    2017-01-15

    Toxicological hazard and risk assessment largely rely on animal testing. For economic and ethical reasons, the development and validation of reliable alternative methods for these animal studies, such as in vitro assays, are urgently needed. In vitro concentration-response curves, however, need to be translated into in vivo dose-response curves for risk assessment purposes. In the present study, we translated in vitro concentration-response data of the antifungal compound tebuconazole, obtained in the ES-D3 cell differentiation assay, into predicted in vivo dose-response data for developmental toxicity using physiologically based kinetic (PBK) modeling-facilitated reverse dosimetry. Using the predicted in vivo dose-response data BMD(L)10 values for developmental toxicity in rat were calculated and compared with NOAEL values for developmental toxicity data in rats as reported in the literature. The results show that the BMDL10 value from predicted dose-response data are a reasonable approximation of the NOAEL values (ca. 3-fold difference). It is concluded that PBK modeling-facilitated reverse dosimetry of in vitro toxicity data is a promising tool to predict in vivo dose-response curves and may have the potential to define a point of departure for deriving safe exposure limits in risk assessment. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  4. Caenorhabditis elegans as a Model System for Studying Drug Induced Mitochondrial Toxicity.

    Directory of Open Access Journals (Sweden)

    Richard de Boer

    Full Text Available Today HIV-1 infection is recognized as a chronic disease with obligatory lifelong treatment to keep viral titers below detectable levels. The continuous intake of antiretroviral drugs however, leads to severe and even life-threatening side effects, supposedly by the deleterious impact of nucleoside-analogue type compounds on the functioning of the mitochondrial DNA polymerase. For detailed investigation of the yet partially understood underlying mechanisms, the availability of a versatile model system is crucial. We therefore set out to develop the use of Caenorhabditis elegans to study drug induced mitochondrial toxicity. Using a combination of molecular-biological and functional assays, combined with a quantitative analysis of mitochondrial network morphology, we conclude that anti-retroviral drugs with similar working mechanisms can be classified into distinct groups based on their effects on mitochondrial morphology and biochemistry. Additionally we show that mitochondrial toxicity of antiretroviral drugs cannot be exclusively attributed to interference with the mitochondrial DNA polymerase.

  5. Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

    Directory of Open Access Journals (Sweden)

    Jiali Ying

    2015-10-01

    Full Text Available Metal oxide nanomaterials are widely used in various areas; however, the divergent published toxicology data makes it difficult to determine whether there is a risk associated with exposure to metal oxide nanomaterials. The application of quantitative structure activity relationship (QSAR modeling in metal oxide nanomaterials toxicity studies can reduce the need for time-consuming and resource-intensive nanotoxicity tests. The nanostructure and inorganic composition of metal oxide nanomaterials makes this approach different from classical QSAR study; this review lists and classifies some structural descriptors, such as size, cation charge, and band gap energy, in recent metal oxide nanomaterials quantitative nanostructure activity relationship (QNAR studies and discusses the mechanism of metal oxide nanomaterials toxicity based on these descriptors and traditional nanotoxicity tests.

  6. Caenorhabditis elegans as a Model for Toxic Effects of Nanoparticles: Lethality, Growth, and Reproduction.

    Science.gov (United States)

    Maurer, Laura L; Ryde, Ian T; Yang, Xinyu; Meyer, Joel N

    2015-11-02

    The nematode Caenorhabditis elegans is extensively utilized in toxicity studies. C. elegans offers a high degree of homology with higher organisms, and its ease of use and relatively inexpensive maintenance have made it an attractive complement to mammalian and ecotoxicological models. C. elegans provides multiple benefits, including the opportunity to perform relatively high-throughput assays on whole organisms, a wide range of genetic tools permitting investigation of mechanisms and genetic sensitivity, and transparent bodies that facilitate toxicokinetic studies. This unit describes protocols for three nanotoxicity assays in C. elegans: lethality, growth, and reproduction. This unit focuses on how to use these well-established assays with nanoparticles, which are being produced in ever-increasing volume and exhibit physicochemical properties that require alteration of standard toxicity assays. These assays permit a broad phenotypic assessment of nanotoxicity in C. elegans, and, when used in combination with genetic tools and other assays, also permit mechanistic insight. Copyright © 2015 John Wiley & Sons, Inc.

  7. Regional 4-D modeling of the ionospheric electron density

    Science.gov (United States)

    Schmidt, M.; Bilitza, D.; Shum, C. K.; Zeilhofer, C.

    2008-08-01

    The knowledge of the electron density is the key point in correcting ionospheric delays of electromagnetic measurements and in studying the ionosphere. During the last decade GNSS, in particular GPS, has become a promising tool for monitoring the total electron content (TEC), i.e., the integral of the electron density along the ray-path between the transmitting satellite and the receiver. Hence, geometry-free GNSS measurements provide informations on the electron density, which is basically a four-dimensional function depending on spatial position and time. In addition, these GNSS measurements can be combined with other available data including nadir, over-ocean TEC observations from dual-frequency radar altimetry (T/P, JASON, ENVISAT), and TECs from GPS-LEO occultation systems (e.g., FORMOSAT-3/COSMIC, CHAMP) with heterogeneous sampling and accuracy. In this paper, we present different multi-dimensional approaches for modeling spatio-temporal variations of the ionospheric electron density. To be more specific, we split the target function into a reference part, computed from the International Reference Ionosphere (IRI), and an unknown correction term. Due to the localizing feature of B-spline functions we apply tensor-product spline expansions to model the correction term in a certain multi-dimensional region either completely or partly. Furthermore, the multi-resolution representation derived from wavelet analysis allows monitoring the ionosphere at different resolutions levels. For demonstration we apply three approaches to electron density data over South America.

  8. A bone marrow toxicity model for 223Ra alpha-emitter radiopharmaceutical therapy

    International Nuclear Information System (INIS)

    Hobbs, Robert F; Song Hong; Sgouros, George; Watchman, Christopher J; Bolch, Wesley E; Aksnes, Anne-Kirsti; Ramdahl, Thomas; Flux, Glenn D

    2012-01-01

    Ra-223, an α-particle emitting bone-seeking radionuclide, has recently been used in clinical trials for osseous metastases of prostate cancer. We investigated the relationship between absorbed fraction-based red marrow dosimetry and cell level-dosimetry using a model that accounts for the expected localization of this agent relative to marrow cavity architecture. We show that cell level-based dosimetry is essential to understanding potential marrow toxicity. The GEANT4 software package was used to create simple spheres representing marrow cavities. Ra-223 was positioned on the trabecular bone surface or in the endosteal layer and simulated for decay, along with the descendants. The interior of the sphere was divided into cell-size voxels and the energy was collected in each voxel and interpreted as dose cell histograms. The average absorbed dose values and absorbed fractions were also calculated in order to compare those results with previously published values. The absorbed dose was predominantly deposited near the trabecular surface. The dose cell histogram results were used to plot the percentage of cells that received a potentially toxic absorbed dose (2 or 4 Gy) as a function of the average absorbed dose over the marrow cavity. The results show (1) a heterogeneous distribution of cellular absorbed dose, strongly dependent on the position of the cell within the marrow cavity; and (2) that increasing the average marrow cavity absorbed dose, or equivalently, increasing the administered activity resulted in only a small increase in potential marrow toxicity (i.e. the number of cells receiving more than 4 or 2 Gy), for a range of average marrow cavity absorbed doses from 1 to 20 Gy. The results from the trabecular model differ markedly from a standard absorbed fraction method while presenting comparable average dose values. These suggest that increasing the amount of radioactivity may not substantially increase the risk of toxicity, a result unavailable to the

  9. Development of a biotic ligand model and a regression model predicting acute copper toxicity to the earthworm Aporrectodea caliginosa.

    Science.gov (United States)

    Steenbergen, Nathanaël T T M; Iaccino, Federica; de Winkel, Maaike; Reijnders, Lucas; Peijnenburg, Willie J G M

    2005-08-01

    The purpose of this study was to develop a terrestrial biotic ligand model (BLM) for predicting acute copper toxicity to the earthworm Aporrectodea caliginosa. To overcome the basic problems hampering development of BLMs for terrestrial organisms, an artificial flow-through exposure system was developed consisting of an inert quartz sand matrix and a nutrient solution, of which the composition was univariately modified. A. caliginosa was exposed for 7 days under varying concentrations of copper and the major cations modifying toxicity: H+, Ca2+, Mg2+, and Na+. In addition copper speciation was modulated by means of EDTA or dissolved organic carbon (DOC). An increase in pH or pNa resulted in a linear decrease of 7-days median lethal concentrations. Increasing Ca2+ and Mg2+ activities had inconsistent effects. EDTA addition decreased toxicity when the total copper concentration in the pore water was kept the same. This is attributed to the strong complexation capacity of EDTA and shows that total copper is not the toxic species. DOC was more protective than could be explained by its metal complexing properties. The BLM developed incorporates the effects of H+ and Na+. This BLM was validated with the results of a set of bioassays with artificial pore water in quartz sand and by a set of bioassays in spiked field soils. Prediction error was within a factor of 2, but some predictions were not within the 95% confidence interval. Therefore a more widely applicable regression type model was developed that was able to explain >95% of the (lack of) toxicity observed. To our knowledge this is the first report of the successful development of a terrestrial BLM.

  10. Status of the Galileo interim radiation electron model

    Science.gov (United States)

    Garrett, H. B.; Jun, I.; Ratliff, J. M.; Evans, R. W.; Clough, G. A.; McEntire, R. W.

    2003-04-01

    Measurements of the high energy, omni-directional electron environment by the Galileo spacecraft Energetic Particle Detector (EPD) were used to develop a new model of Jupiter's trapped electron radiation in the jovian equatorial plane for the range 8 to 16 Jupiter radii (1 jovian radius = 71,400 km). 10-minute averages of these data formed an extensive database of observations of the jovian radiation belts between Jupiter orbit insertion (JOI) in 1995 and 2002. These data were then averaged to provide a differential flux spectrum at 0.174, 0.304, 0.527, 1.5, 2.0, 11.0, and 31 MeV in the jovian equatorial plane as a function of radial distance. This omni-directional, equatorial model was combined with the original Divine model of jovian electron radiation to yield estimates of the out-of-plane radiation environment. That model, referred to here as the Galileo Interim Radiation Electron (or GIRE) model, was then used to calculate the Europa mission dose for an average and a 1-sigma worst-case situation. The prediction of the GIRE model is about a factor of 2 lower than the Divine model estimate over the range of 100 to 1000 mils (2.54 to 25.4 mm) of aluminum shielding, but exceeds the Divine model by about 50% for thicker shielding. The model, the steps leading to its creation, and relevant issues and concerns are discussed. While work remains to be done, the GIRE model clearly represents a significant step forward in the study of the jovian radiation environment, and it is a useful and valuable tool for estimating that environment for future space missions.

  11. Modelling of accidental released toxic gases for emergency responders in Austria, Kosovo and Bulgaria.

    Science.gov (United States)

    Stenzel, Sirma; Baumann-Stanzer, Kathrin; Gashi, Salih; Thaci, Bashkim; Batchvarova, Ekaterina; Spassova, Tatiana

    2010-05-01

    In the case of accidental release of hazardous gases in the atmosphere, the emergency responders need a reliable and fast tool to assess the possible consequences and apply the optimal countermeasures. A number of models for the prediction and simulation of hazard areas affected by accidental releases of toxic gases are available worldwide. Modelling accidental releases may be required for a variety of reasons: for analyzing different accidental toxic release scenarios ("worst-case scenarios"), for preparing emergency response plans and optimal countermeasures as well as for real-time risk assessment and management (e.g. in the frame of the SEVESO directive). Depending on the demand and the particular purposes, the choice of the appropriate model is up to the authorities. The one year project was funded by the Austrian Science and research liaison Office (ASO, www.aso.zsi.at) as a part of the program: Research Cooperation and Networking between Austria, the public higher education institutions in Kosovo and South Eastern Europe. The project was conducted by the Central Institute for Meteorology and Geodynamics (ZAMG, http://www.zamg.ac.at) in cooperation with the University of Prishtina (Kosovo, www.uni-pr.edu and the National Institute of meteorology and Hydrology (NIHM Bulgaria, www.meteo.bg). One of the main purposes of the project was to provide the both partners with basic knowledge in modelling with accidental release of toxic gases, based on the practical experience of the meteorologists from the ZAMG in the area. This knowledge can be used as scientific response to society driven current or upcoming problems especially in Kosovo. The activities involved know-how transfer on European standards and practice among the project partners, as well as joint efforts to adapt and disseminate the scientific methods and results in Kosovo. Within the project, the partners from Kosovo and Bulgaria were introduced to the atmospheric dispersion model (ALOHA - Areal

  12. The influence of toxicity constraints in models of chemotherapeutic protocol escalation

    KAUST Repository

    Boston, E. A. J.

    2011-04-06

    The prospect of exploiting mathematical and computational models to gain insight into the influence of scheduling on cancer chemotherapeutic effectiveness is increasingly being considered. However, the question of whether such models are robust to the inclusion of additional tumour biology is relatively unexplored. In this paper, we consider a common strategy for improving protocol scheduling that has foundations in mathematical modelling, namely the concept of dose densification, whereby rest phases between drug administrations are reduced. To maintain a manageable scope in our studies, we focus on a single cell cycle phase-specific agent with uncomplicated pharmacokinetics, as motivated by 5-Fluorouracil-based adjuvant treatments of liver micrometastases. In particular, we explore predictions of the effectiveness of dose densification and other escalations of the protocol scheduling when the influence of toxicity constraints, cell cycle phase specificity and the evolution of drug resistance are all represented within the modelling. For our specific focus, we observe that the cell cycle and toxicity should not simply be neglected in modelling studies. Our explorations also reveal the prediction that dose densification is often, but not universally, effective. Furthermore, adjustments in the duration of drug administrations are predicted to be important, especially when dose densification in isolation does not yield improvements in protocol outcomes. © The author 2011. Published by Oxford University Press on behalf of the Institute of Mathematics and its Applications. All rights reserved.

  13. Predicting toxic effects of copper on aquatic biota in mineralized areas by using the Biotic Ligand Model

    Science.gov (United States)

    Smith, Kathleen S.; Ranville, James F.; Adams, M.; Choate, LaDonna M.; Church, Stan E.; Fey, David L.; Wanty, Richard B.; Crock, James G.

    2006-01-01

    The chemical speciation of metals influences their biological effects. The Biotic Ligand Model (BLM) is a computational approach to predict chemical speciation and acute toxicological effects of metals on aquatic biota. Recently, the U.S. Environmental Protection Agency incorporated the BLM into their regulatory water-quality criteria for copper. Results from three different laboratory copper toxicity tests were compared with BLM predictions for simulated test-waters. This was done to evaluate the ability of the BLM to accurately predict the effects of hardness and concentrations of dissolved organic carbon (DOC) and iron on aquatic toxicity. In addition, we evaluated whether the BLM and the three toxicity tests provide consistent results. Comparison of BLM predictions with two types of Ceriodaphnia dubia toxicity tests shows that there is fairly good agreement between predicted LC50 values computed by the BLM and LC50 values determined from the two toxicity tests. Specifically, the effect of increasing calcium concentration (and hardness) on copper toxicity appears to be minimal. Also, there is fairly good agreement between the BLM and the two toxicity tests for test solutions containing elevated DOC, for which the LC50 is 3-to-5 times greater (less toxic) than the LC50 for the lower-DOC test water. This illustrates the protective effects of DOC on copper toxicity and demonstrates the ability of the BLM to predict these protective effects. In contrast, for test solutions with added iron there is a decrease in LC50 values (increase in toxicity) in results from the two C. dubia toxicity tests, and the agreement between BLM LC50 predictions and results from these toxicity tests is poor. The inability of the BLM to account for competitive iron binding to DOC or DOC fractionation may be a significant shortcoming of the BLM for predicting site- specific water-quality criteria in streams affected by iron-rich acidic drainage in mined and mineralized areas.

  14. Modelling and simulation of beam formation in electron guns

    International Nuclear Information System (INIS)

    Sabchevski, S.; Barbarich, I.

    1996-01-01

    This paper describes a new PC version of the software package GUN-EBT for computer simulation of beam formation in rotationally symmetric electron guns with thermionic cathodes. It is based on a self-consistent physical model which takes into account the beam space charge and the initial velocity effects. The theoretical framework used for both the formulation of the model and for the interpretation of the results of numerical experiments is the formalism of the charged particle dynamics in phase space. This enables not only a trajectory analysis (ray tracing) but also a phase-space analysis of beams to be performed. The package can be used as an effective tool for computer aided design and optimization of electron guns in various electron-optical systems. The operation of the package is illustrated with a typical example. (orig.)

  15. Modelling and simulation of beam formation in electron guns

    Energy Technology Data Exchange (ETDEWEB)

    Sabchevski, S. [Bulgarian Academy of Sciences, Sofia (Bulgaria). Inst. po Elektronika; Mladenov, G. [Bulgarian Academy of Sciences, Sofia (Bulgaria). Inst. po Elektronika; Titov, A. [St. Petersburg State Electrotechnical University, St. Petersburg (Russian Federation); Barbarich, I. [St. Petersburg State Electrotechnical University, St. Petersburg (Russian Federation)

    1996-11-01

    This paper describes a new PC version of the software package GUN-EBT for computer simulation of beam formation in rotationally symmetric electron guns with thermionic cathodes. It is based on a self-consistent physical model which takes into account the beam space charge and the initial velocity effects. The theoretical framework used for both the formulation of the model and for the interpretation of the results of numerical experiments is the formalism of the charged particle dynamics in phase space. This enables not only a trajectory analysis (ray tracing) but also a phase-space analysis of beams to be performed. The package can be used as an effective tool for computer aided design and optimization of electron guns in various electron-optical systems. The operation of the package is illustrated with a typical example. (orig.).

  16. Uptake, translocation and elimination in sediment-rooted macrophytes: A model-supported analysis of whole sediment toxicity test data

    NARCIS (Netherlands)

    Diepens, N.J.; Arts, G.H.P.; Focks, A.; Koelmans, A.A.

    2014-01-01

    Understanding bioaccumulation in sediment-rooted macrophytes is crucial for the development of sediment toxicity tests using macrophytes. Here we explore bioaccumulation in sediment-rooted macrophytes by tracking and modelling chemical flows of chlorpyrifos, linuron, and six PCBs in

  17. (CCUGn RNA toxicity in a Drosophila model of myotonic dystrophy type 2 (DM2 activates apoptosis

    Directory of Open Access Journals (Sweden)

    Vildan Betul Yenigun

    2017-08-01

    Full Text Available The myotonic dystrophies are prototypic toxic RNA gain-of-function diseases. Myotonic dystrophy type 1 (DM1 and type 2 (DM2 are caused by different unstable, noncoding microsatellite repeat expansions – (CTGDM1 in DMPK and (CCTGDM2 in CNBP. Although transcription of mutant repeats into (CUGDM1 or (CCUGDM2 appears to be necessary and sufficient to cause disease, their pathomechanisms remain incompletely understood. To study the mechanisms of (CCUGDM2 toxicity and develop a convenient model for drug screening, we generated a transgenic DM2 model in the fruit fly Drosophila melanogaster with (CCUGn repeats of variable length (n=16 and 106. Expression of noncoding (CCUG106, but not (CCUG16, in muscle and retinal cells led to the formation of ribonuclear foci and mis-splicing of genes implicated in DM pathology. Mis-splicing could be rescued by co-expression of human MBNL1, but not by CUGBP1 (CELF1 complementation. Flies with (CCUG106 displayed strong disruption of external eye morphology and of the underlying retina. Furthermore, expression of (CCUG106 in developing retinae caused a strong apoptotic response. Inhibition of apoptosis rescued the retinal disruption in (CCUG106 flies. Finally, we tested two chemical compounds that have shown therapeutic potential in DM1 models. Whereas treatment of (CCUG106 flies with pentamidine had no effect, treatment with a PKR inhibitor blocked both the formation of RNA foci and apoptosis in retinae of (CCUG106 flies. Our data indicate that expression of expanded (CCUGDM2 repeats is toxic, causing inappropriate cell death in affected fly eyes. Our Drosophila DM2 model might provide a convenient tool for in vivo drug screening.

  18. Concentration addition and independent action model: Which is better in predicting the toxicity for metal mixtures on zebrafish larvae.

    Science.gov (United States)

    Gao, Yongfei; Feng, Jianfeng; Kang, Lili; Xu, Xin; Zhu, Lin

    2018-01-01

    The joint toxicity of chemical mixtures has emerged as a popular topic, particularly on the additive and potential synergistic actions of environmental mixtures. We investigated the 24h toxicity of Cu-Zn, Cu-Cd, and Cu-Pb and 96h toxicity of Cd-Pb binary mixtures on the survival of zebrafish larvae. Joint toxicity was predicted and compared using the concentration addition (CA) and independent action (IA) models with different assumptions in the toxic action mode in toxicodynamic processes through single and binary metal mixture tests. Results showed that the CA and IA models presented varying predictive abilities for different metal combinations. For the Cu-Cd and Cd-Pb mixtures, the CA model simulated the observed survival rates better than the IA model. By contrast, the IA model simulated the observed survival rates better than the CA model for the Cu-Zn and Cu-Pb mixtures. These findings revealed that the toxic action mode may depend on the combinations and concentrations of tested metal mixtures. Statistical analysis of the antagonistic or synergistic interactions indicated that synergistic interactions were observed for the Cu-Cd and Cu-Pb mixtures, non-interactions were observed for the Cd-Pb mixtures, and slight antagonistic interactions for the Cu-Zn mixtures. These results illustrated that the CA and IA models are consistent in specifying the interaction patterns of binary metal mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Introducing Toxics

    Directory of Open Access Journals (Sweden)

    David C. Bellinger

    2013-04-01

    Full Text Available With this inaugural issue, Toxics begins its life as a peer-reviewed, open access journal focusing on all aspects of toxic chemicals. We are interested in publishing papers that present a wide range of perspectives on toxicants and naturally occurring toxins, including exposure, biomarkers, kinetics, biological effects, fate and transport, treatment, and remediation. Toxics differs from many other journals in the absence of a page or word limit on contributions, permitting authors to present their work in as much detail as they wish. Toxics will publish original research papers, conventional reviews, meta-analyses, short communications, theoretical papers, case reports, commentaries and policy perspectives, and book reviews (Book reviews will be solicited and should not be submitted without invitation. Toxins and toxicants concern individuals from a wide range of disciplines, and Toxics is interested in receiving papers that represent the full range of approaches applied to their study, including in vitro studies, studies that use experimental animal or non-animal models, studies of humans or other biological populations, and mathematical modeling. We are excited to get underway and look forward to working with authors in the scientific and medical communities and providing them with a novel venue for sharing their work. [...

  20. Toxicity assessment and modelling of Moringa oleifera seeds in water purification by whole cell bioreporter.

    Science.gov (United States)

    Al-Anizi, Ali Adnan; Hellyer, Maria Theresa; Zhang, Dayi

    2014-06-01

    Moringa oleifera has been used as a coagulation reagent for drinking water purification, especially in developing countries such as Malawi. This research revealed the cytoxicity and genotoxicity of M. oleifera by Acinetobacter bioreporter. The results indicated that significant cytoxicity effects were observed when the powdered M. oleifera seeds concentration is from 1 to 50 mg/L. Through direct contact, ethanolic-water extraction and hexane extraction, the toxic effects of hydrophobic and hydrophilic components in M. oleifera seeds were distinguished. It suggested that the hydrophobic lipids contributed to the dominant cytoxicity, consequently resulting in the dominant genotoxicity in the water-soluble fraction due to limited dissolution when the M. oleifera seeds granule concentration was from 10 to 1000 mg/L. Based on cytoxicity and genotoxicity model, the LC50 and LC90 of M. oleifera seeds were 8.5 mg/L and 300 mg/L respectively and their genotoxicity was equivalent to 8.3 mg mitomycin C per 1.0 g dry M. oleifera seed. The toxicity of M. oleifera has also remarkable synergistic effects, suggesting whole cell bioreporter as an appropriate and complementary tool to chemical analysis for environmental toxicity assessment. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Modeling the effects of reformulated gasoline usages on ambient concentrations of ozone and five air toxics

    International Nuclear Information System (INIS)

    Ligocki, M.P.; Schulhof, R.R.; Jackson, R.E.; Jimenez, M.M.; Atkinson, D.

    1993-01-01

    The use of reformulated gasolines to reduce motor-vehicle-related hydrocarbon emissions has been mandated by the 1990 Clean Air Act Amendments for nine severely polluted urban areas. Using a version of the Urban Airshed Model that includes explicit representation of five motor-vehicle-related air toxics, the effects of reformulated gasoline usage on ambient ozone and toxics concentrations were simulated. Simulations were conducted for two urban areas. Baltimore-Washington and Houston, for the year 1995. Additional simulation were conducted for Baltimore-Washington including winter and 1999 scenarios. In the Baltimore-Washington areas, the 1995 Federal reformulated gasoline scenario produce reductions of 1.1 percent in simulated peak ozone and 2.7 percent in the areal extent of simulated ozone exceedances. Simulated ozone reductions were much smaller in Houston. In the reformulated gasoline simulations, secondary formulation of formaldehyde and acetaldehyde was reduced, and decreases in ambient benzene and polycyclic organic matter (POM) concentrations were simulated. Larger reductions in ozone and toxics concentrations were simulated for reformulated gasolines meeting California Phase II standards than for those meeting Federal standards. The effects of reductions in motor-vehicle-related nitrogen oxides (NO x ) emissions, alone and in combination with hydrocarbon reductions, were also examined

  2. Surface ligand dependent toxicity of zinc oxide nanoparticles in HepG2 cell model

    International Nuclear Information System (INIS)

    Bartczak, D; Baradez, M-O; Merson, S; Goenaga-Infante, H; Marshall, D

    2013-01-01

    Physicochemical properties of nanoparticles (NP) strongly affect their influence on cell behaviour, but can be significantly distorted by interactions with the proteins present in biological solutions. In this study we show how different surface functionalities of zinc oxide (ZnO) NP lead to changes in the size distribution and dissolution of the NP in serum containing cell culture media and how this impacts on NP toxicity. NPs capped with weakly bound large proteins undergo substantial transformations due to the exchange of the original surface ligands to the components of the cell culture media. Conversely, NP capped with a tight monolayer of small organic molecules or with covalently conjugated proteins show significantly higher stability. These differences in ligand exchange also affect the toxicity of the NP to the HepG2 liver cell model, with the NP capped with small organic molecules being more toxic than those capped with large proteins. This study highlights the importance of characterising NPs in biological media and the effect the media has during in-vitro analysis.

  3. A new Caenorhabditis elegans model of human huntingtin 513 aggregation and toxicity in body wall muscles.

    Directory of Open Access Journals (Sweden)

    Amy L Lee

    Full Text Available Expanded polyglutamine repeats in different proteins are the known determinants of at least nine progressive neurodegenerative disorders whose symptoms include cognitive and motor impairment that worsen as patients age. One such disorder is Huntington's Disease (HD that is caused by a polyglutamine expansion in the human huntingtin protein (htt. The polyglutamine expansion destabilizes htt leading to protein misfolding, which in turn triggers neurodegeneration and the disruption of energy metabolism in muscle cells. However, the molecular mechanisms that underlie htt proteotoxicity have been somewhat elusive, and the muscle phenotypes have not been well studied. To generate tools to elucidate the basis for muscle dysfunction, we engineered Caenorhabditis elegans to express a disease-associated 513 amino acid fragment of human htt in body wall muscle cells. We show that this htt fragment aggregates in C. elegans in a polyglutamine length-dependent manner and is toxic. Toxicity manifests as motor impairment and a shortened lifespan. Compared to previous models, the data suggest that the protein context in which a polyglutamine tract is embedded alters aggregation propensity and toxicity, likely by affecting interactions with the muscle cell environment.

  4. Surface ligand dependent toxicity of zinc oxide nanoparticles in HepG2 cell model

    Science.gov (United States)

    Bartczak, D.; Baradez, M.-O.; Merson, S.; Goenaga-Infante, H.; Marshall, D.

    2013-04-01

    Physicochemical properties of nanoparticles (NP) strongly affect their influence on cell behaviour, but can be significantly distorted by interactions with the proteins present in biological solutions. In this study we show how different surface functionalities of zinc oxide (ZnO) NP lead to changes in the size distribution and dissolution of the NP in serum containing cell culture media and how this impacts on NP toxicity. NPs capped with weakly bound large proteins undergo substantial transformations due to the exchange of the original surface ligands to the components of the cell culture media. Conversely, NP capped with a tight monolayer of small organic molecules or with covalently conjugated proteins show significantly higher stability. These differences in ligand exchange also affect the toxicity of the NP to the HepG2 liver cell model, with the NP capped with small organic molecules being more toxic than those capped with large proteins. This study highlights the importance of characterising NPs in biological media and the effect the media has during in-vitro analysis.

  5. Cadmium Handling, Toxicity and Molecular Targets Involved during Pregnancy: Lessons from Experimental Models

    Directory of Open Access Journals (Sweden)

    Tania Jacobo-Estrada

    2017-07-01

    Full Text Available Even decades after the discovery of Cadmium (Cd toxicity, research on this heavy metal is still a hot topic in scientific literature: as we wrote this review, more than 1440 scientific articles had been published and listed by the PubMed.gov website during 2017. Cadmium is one of the most common and harmful heavy metals present in our environment. Since pregnancy is a very particular physiological condition that could impact and modify essential pathways involved in the handling of Cd, the prenatal life is a critical stage for exposure to this non-essential element. To give the reader an overview of the possible mechanisms involved in the multiple organ toxic effects in fetuses after the exposure to Cd during pregnancy, we decided to compile some of the most relevant experimental studies performed in experimental models and to summarize the advances in this field such as the Cd distribution and the factors that could alter it (diet, binding-proteins and membrane transporters, the Cd-induced toxicity in dams (preeclampsia, fertility, kidney injury, alteration in essential element homeostasis and bone mineralization, in placenta and in fetus (teratogenicity, central nervous system, liver and kidney.

  6. Toward a generic model of trust for electronic commerce

    NARCIS (Netherlands)

    Tan, YH; Thoen, W

    2000-01-01

    The authors present a generic model of trust for electronic commerce consisting of two basic components, party trust and control trust, based on the concept that trust in a transaction with another party combines trust in the other parry and trust in the control mechanisms that ensure the successful

  7. Technical Communicator: A New Model for the Electronic Resources Librarian?

    Science.gov (United States)

    Hulseberg, Anna

    2016-01-01

    This article explores whether technical communicator is a useful model for electronic resources (ER) librarians. The fields of ER librarianship and technical communication (TC) originated and continue to develop in relation to evolving technologies. A review of the literature reveals four common themes for ER librarianship and TC. While the…

  8. Fuse Modeling for Reliability Study of Power Electronic Circuits

    DEFF Research Database (Denmark)

    Bahman, Amir Sajjad; Iannuzzo, Francesco; Blaabjerg, Frede

    2017-01-01

    This paper describes a comprehensive modeling approach on reliability of fuses used in power electronic circuits. When fuses are subjected to current pulses, cyclic temperature stress is introduced to the fuse element and will wear out the component. Furthermore, the fuse may be used in a large v...

  9. Classical model of the Dirac electron in curved space

    International Nuclear Information System (INIS)

    Barut, A.O.; Pavsic, M.

    1987-01-01

    The action for the classical model of the electron exhibiting Zitterbewegung is generalized to curved space by introducing a spin connection. The dynamical equations and the symplectic structure are given for several different choices of the variables. In particular, we obtain the equation of motion for spin and compare it with the Papapetrou equation. (author)

  10. A Novel Experimental and Modelling Strategy for Nanoparticle Toxicity Testing Enabling the Use of Small Quantities

    Directory of Open Access Journals (Sweden)

    Marinda van Pomeren

    2017-11-01

    Full Text Available Metallic nanoparticles (NPs differ from other metal forms with respect to their large surface to volume ratio and subsequent inherent reactivity. Each new modification to a nanoparticle alters the surface to volume ratio, fate and subsequently the toxicity of the particle. Newly-engineered NPs are commonly available only in low quantities whereas, in general, rather large amounts are needed for fate characterizations and effect studies. This challenge is especially relevant for those NPs that have low inherent toxicity combined with low bioavailability. Therefore, within our study, we developed new testing strategies that enable working with low quantities of NPs. The experimental testing method was tailor-made for NPs, whereas we also developed translational models based on different dose-metrics allowing to determine dose-response predictions for NPs. Both the experimental method and the predictive models were verified on the basis of experimental effect data collected using zebrafish embryos exposed to metallic NPs in a range of different chemical compositions and shapes. It was found that the variance in the effect data in the dose-response predictions was best explained by the minimal diameter of the NPs, whereas the data confirmed that the predictive model is widely applicable to soluble metallic NPs. The experimental and model approach developed in our study support the development of (ecotoxicity assays tailored to nano-specific features.

  11. Modeling of magnetic components for power electronic converters

    Science.gov (United States)

    Hranov, Tsveti; Hinov, Nikolay

    2017-12-01

    The paper presents the modelling of magnetic components, used in the power electronic devices. Non-linear inductor and transformer are presented. During the design stage are taken into account that the converters are operated with non-sinusoidal currents and voltages. The models are realized in the MATLAB environment and their verification is done using computer simulations. The advantages of these models against the existing models are that relations between the parameters are formalized and this way the computational procedure is significantly faster. This is important in the cases when the quasi-steady-state regime in devices comes significantly slower and the investigations are requiring long simulation times.

  12. Toxicity evaluation of biodegradable chitosan nanoparticles using a zebrafish embryo model

    Directory of Open Access Journals (Sweden)

    Hu YL

    2011-12-01

    Full Text Available Yu-Lan Hu1, Wang Qi1, Feng Han2, Jian-Zhong Shao3, Jian-Qing Gao11Institute of Pharmaceutics, College of Pharmaceutical Sciences, 2Institute of Pharmacology, Toxicology and Biochemical Pharmaceutics, 3College of Life Sciences, Key Laboratory for Cell and Gene Engineering of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang, People's Republic of ChinaBackground: Although there are a number of reports regarding the toxicity evaluation of inorganic nanoparticles, knowledge on biodegradable nanomaterials, which have always been considered safe, is still limited. For example, the toxicity of chitosan nanoparticles, one of the most widely used drug/gene delivery vehicles, is largely unknown. In the present study, the zebrafish model was used for a safety evaluation of this nanocarrier.Methods: Chitosan nanoparticles with two particle sizes were prepared by ionic cross-linking of chitosan with sodium tripolyphosphate. Chitosan nanoparticles of different concentrations were incubated with zebrafish embryos, and ZnO nanoparticles were used as the positive control.Results: Embryo exposure to chitosan nanoparticles and ZnO nanoparticles resulted in a decreased hatching rate and increased mortality, which was concentration-dependent. Chitosan nanoparticles at a size of 200 nm caused malformations, including a bent spine, pericardial edema, and an opaque yolk in zebrafish embryos. Furthermore, embryos exposed to chitosan nanoparticles showed an increased rate of cell death, high expression of reactive oxygen species, as well as overexpression of heat shock protein 70, indicating that chitosan nanoparticles can cause physiological stress in zebrafish. The results also suggest that the toxicity of biodegradable nanocarriers such as chitosan nanoparticles must be addressed, especially considering the in vivo distribution of these nanoscaled particles.Conclusion: Our results add new insights into the potential toxicity of nanoparticles produced by

  13. USEtox - The UNEP-SETAC toxicity model: recommended characterisation factors for human toxicity and freshwater ecotoxicity in Life Cycle Impact Assessment

    Energy Technology Data Exchange (ETDEWEB)

    Rosenbaum, Ralph K.; Bachmann, Till M.; Swirsky Gold, Lois; Huijbregts, Mark A.J.; Jolliet, Olivier; Juraske, Ronnie; Koehler, Annette; Larsen, Henrik F.; MacLeod, Matthew; Margni, Manuele; McKone, Thomas E.; Payet, Jerome; Schuhmacher, Marta; van de Meent, Dik; Hauschild, Michael Z.

    2008-02-03

    Background, Aim and Scope. In 2005 a comprehensive comparison of LCIA toxicity characterisation models was initiated by the UNEP-SETAC Life Cycle Initiative, directly involving the model developers of CalTOX, IMPACT 2002, USES-LCA, BETR, EDIP, WATSON, and EcoSense. In this paper we describe this model-comparison process and its results--in particular the scientific consensus model developed by the model developers. The main objectives of this effort were (i) to identify specific sources of differences between the models' results and structure, (ii) to detect the indispensable model components, and (iii) to build a scientific consensus model from them, representing recommended practice. Methods. A chemical test set of 45 organics covering a wide range of property combinations was selected for this purpose. All models used this set. In three workshops, the model comparison participants identified key fate, exposure and effect issues via comparison of the final characterisation factors and selected intermediate outputs for fate, human exposure and toxic effects for the test set applied to all models. Results. Through this process, we were able to reduce inter-model variation from an initial range of up to 13 orders of magnitude down to no more than 2 orders of magnitude for any substance. This led to the development of USEtox, a scientific consensus model that contains only the most influential model elements. These were, for example, process formulations accounting for intermittent rain, defining a closed or open system environment, or nesting an urban box in a continental box. Discussion. The precision of the new characterisation factors (CFs) is within a factor of 100-1000 for human health and 10-100 for freshwater ecotoxicity of all other models compared to 12 orders of magnitude variation between the CFs of each model respectively. The achieved reduction of inter-model variability by up to 11 orders of magnitude is a significant improvement

  14. Electron flux models for different energies at geostationary orbit

    Science.gov (United States)

    Boynton, R. J.; Balikhin, M. A.; Sibeck, D. G.; Walker, S. N.; Billings, S. A.; Ganushkina, N.

    2016-10-01

    Forecast models were derived for energetic electrons at all energy ranges sampled by the third-generation Geostationary Operational Environmental Satellites (GOES). These models were based on Multi-Input Single-Output Nonlinear Autoregressive Moving Average with Exogenous inputs methodologies. The model inputs include the solar wind velocity, density and pressure, the fraction of time that the interplanetary magnetic field (IMF) was southward, the IMF contribution of a solar wind-magnetosphere coupling function proposed by Boynton et al. (2011b), and the Dst index. As such, this study has deduced five new 1 h resolution models for the low-energy electrons measured by GOES (30-50 keV, 50-100 keV, 100-200 keV, 200-350 keV, and 350-600 keV) and extended the existing >800 keV and >2 MeV Geostationary Earth Orbit electron fluxes models to forecast at a 1 h resolution. All of these models were shown to provide accurate forecasts, with prediction efficiencies ranging between 66.9% and 82.3%.

  15. Band electron spectrum and thermodynamic properties of the pseudospin-electron model with tunneling splitting of levels

    Directory of Open Access Journals (Sweden)

    O.Ya.Farenyuk

    2006-01-01

    Full Text Available The pseudospin-electron model with tunneling splitting of levels is considered. Generalization of dynamic mean-field method for systems with correlated hopping was applied to the investigation of the model. Electron spectra, electron concentrations, average values of pseudospins and grand canonical potential were calculated within the alloy-analogy approximation. Electron spectrum and dependencies of the electron concentrations on chemical potential were obtained. It was shown that in the alloy-analogy approximation, the model possesses the first order phase transition to ferromagnetic state with the change of chemical potential and the second order phase transition with the change of temperature.

  16. Untargeted metabolomics of neuronal cell culture: A model system for the toxicity testing of insecticide chemical exposure.

    Science.gov (United States)

    Hayton, Sarah; Maker, Garth L; Mullaney, Ian; Trengove, Robert D

    2017-12-01

    Toxicity testing is essential for the protection of human health from exposure to toxic environmental chemicals. As traditional toxicity testing is carried out using animal models, mammalian cell culture models are becoming an increasingly attractive alternative to animal testing. Combining the use of mammalian cell culture models with screening-style molecular profiling technologies, such as metabolomics, can uncover previously unknown biochemical bases of toxicity. We have used a mass spectrometry-based untargeted metabolomics approach to characterize for the first time the changes in the metabolome of the B50 cell line, an immortalised rat neuronal cell line, following acute exposure to two known neurotoxic chemicals that are common environmental contaminants; the pyrethroid insecticide permethrin and the organophosphate insecticide malathion. B50 cells were exposed to either the dosing vehicle (methanol) or an acute dose of either permethrin or malathion for 6 and 24 hours. Intracellular metabolites were profiled by gas chromatography-mass spectrometry. Using principal components analysis, we selected the key metabolites whose abundance was altered by chemical exposure. By considering the major fold changes in abundance (>2.0 or culture metabolomics to detect finer metabolic effects of acute exposure to known toxic chemicals, and validate the need for further development of this process in the application of trace-level dose and chronic toxicity studies, and toxicity testing of unknown chemicals. Copyright © 2017 John Wiley & Sons, Ltd.

  17. Modeling and Control of a teletruck using electronic load sensing

    DEFF Research Database (Denmark)

    Hansen, Rico Hjerm; Iversen, Asger Malte; Jensen, Mads Schmidt

    2010-01-01

    components and the potential of increased dynamic performance and efficiency, this paper investigates how HLS can be replaced with electronic control, i.e. Electronic Load Sensing (ELS). The investigation is performed by taking a specific application, a teletruck, and replace the HLS control with ELS. To aid...... the controller design for the ELS system, a complete model of the teletruck’s articulated arm and fluid power system is developed. To show the feasibility, a preliminary control structure for the ELS system is developed. The controller is tested on the machine, validating that features such as pump pressure...

  18. Transformer Model in Wide Frequency Bandwidth for Power Electronics Systems

    Directory of Open Access Journals (Sweden)

    Carlos Gonzalez-Garcia

    2013-01-01

    Full Text Available The development of the smart grids leads to new challenges on the power electronics equipment and power transformers. The use of power electronic transformer presents several advantages, but new problems related with the application of high frequency voltage and current components come across. Thus, an accurate knowledge of the transformer behavior in a wide frequency range is mandatory. A novel modeling procedure to relate the transformer physical behavior and its frequency response by means of electrical parameters is presented. Its usability is demonstrated by an example where a power transformer is used as filter and voltage reducer in an AC-DC-AC converter.

  19. ELECTRON AVALANCHE MODEL OF DIELECTRIC-VACUUM SURFACE BREAKDOWN

    Energy Technology Data Exchange (ETDEWEB)

    Lauer, E J

    2007-02-21

    The model assumes that an 'initiating event' results in positive ions on the surface near the anode and reverses the direction of the normal component of electric field so that electrons in vacuum are attracted to the dielectric locally. A sequence of surface electron avalanches progresses in steps from the anode to the cathode. For 200 kV across 1 cm, the spacing of avalanches is predicted to be about 13 microns. The time for avalanches to step from the anode to the cathode is predicted to be about a ns.

  20. Magnetic Electron Filtering by Fluid Models for the PEGASES Thruster

    Science.gov (United States)

    Leray, Gary; Chabert, Pascal; Lichtenberg, Allan; Lieberman, Michael

    2009-10-01

    The PEGASES thruster produces thrust by creating positive and negative ions, which are then accelerated. To accelerate both type of ions, electrons need to be filtered, which is achieved by applying a static magnetic field strong enough to magnetize the electrons but not the ions. A 1D fluid model with three species (electrons, positive and negative ions) and an analytical model are proposed to understand this process for an oxygen plasma with p = 10 mTorr and B0 = 300 G [1]. The resulting ion-ion plasma formation in the transverse direction (perpendicular to the magnetic field) is demonstrated. It is shown that an additional electron/positive ion loss term is required. The solutions are evaluated for two main parameters: the ionizing fraction at the plasma center (x = 0), ne0/ng, and the electronegativity ratio at the center, α0=nn0/ne0. The effect of geometry and magnetic field amplitude are also discussed. [4pt] [1] Leray G, Chabert P, Lichtenberg A J and Lieberman M A, J. Phys. D: Appl. Phys., Plasma Modelling Cluster issue, to appear (2009)

  1. Acute toxicities of pharmaceuticals toward green algae. mode of action, biopharmaceutical drug disposition classification system and quantile regression models.

    Science.gov (United States)

    Villain, Jonathan; Minguez, Laetitia; Halm-Lemeille, Marie-Pierre; Durrieu, Gilles; Bureau, Ronan

    2016-02-01

    The acute toxicities of 36 pharmaceuticals towards green algae were estimated from a set of quantile regression models representing the first global quantitative structure-activity relationships. The selection of these pharmaceuticals was based on their predicted environmental concentrations. An agreement between the estimated values and the observed acute toxicity values was found for several families of pharmaceuticals, in particular, for antidepressants. A recent classification (BDDCS) of drugs based on ADME properties (Absorption, Distribution, Metabolism and Excretion) was clearly correlated with the acute ecotoxicities towards algae. Over-estimation of toxicity from our QSAR models was observed for classes 2, 3 and 4 whereas our model results were in agreement for the class 1 pharmaceuticals. Clarithromycin, a class 3 antibiotic characterized by weak metabolism and high solubility, was the most toxic to algae (molecular stability and presence in surface water). Copyright © 2015 Elsevier Inc. All rights reserved.

  2. Understanding cellular responses to toxic agents: a model for mechanism-choice in bacterial metal resistance.

    Science.gov (United States)

    Rouch, D A; Lee, B T; Morby, A P

    1995-02-01

    Bacterial resistances to metals are heterogeneous in both their genetic and biochemical bases. Metal resistance may be chromosomally-, plasmid- or transposon-encoded, and one or more genes may be involved: at the biochemical level at least six different mechanisms are responsible for resistance. Various types of resistance mechanisms can occur singly or in combination and for a particular metal different mechanisms of resistance can occur in the same species. To understand better the diverse responses of bacteria to metal ion challenge we have constructed a qualitative model for the selection of metal resistance in bacteria. How a bacterium becomes resistant to a particular metal depends on the number and location of cellular components sensitive to the specific metal ion. Other important selective factors include the nature of the uptake systems for the metal, the role and interactions of the metal in the normal metabolism of the cell and the availability of plasmid (or transposon) encoded resistance mechanisms. The selection model presented is based on the interaction of these factors and allows predictions to be made about the evolution of metal resistance in bacterial populations. It also allows prediction of the genetic basis and of mechanisms of resistance which are in substantial agreement with those in well-documented populations. The interaction of, and selection for resistance to, toxic substances in addition to metals, such as antibiotics and toxic analogues, involve similar principles to those concerning metals. Potentially, models for selection of resistance to any substance can be derived using this approach.

  3. Climate change air toxic co-reduction in the context of macroeconomic modelling.

    Science.gov (United States)

    Crawford-Brown, Douglas; Chen, Pi-Cheng; Shi, Hsiu-Ching; Chao, Chia-Wei

    2013-08-15

    This paper examines the health implications of global PM reduction accompanying greenhouse gas emissions reductions in the 180 national economies of the global macroeconomy. A human health effects module based on empirical data on GHG emissions, PM emissions, background PM concentrations, source apportionment and human health risk coefficients is used to estimate reductions in morbidity and mortality from PM exposures globally as co-reduction of GHG reductions. These results are compared against the "fuzzy bright line" that often underlies regulatory decisions for environmental toxics, and demonstrate that the risk reduction through PM reduction would usually be considered justified in traditional risk-based decisions for environmental toxics. It is shown that this risk reduction can be on the order of more than 4 × 10(-3) excess lifetime mortality risk, with global annual cost savings of slightly more than $10B, when uniform GHG reduction measures across all sectors of the economy form the basis for climate policy ($2.2B if only Annex I nations reduce). Consideration of co-reduction of PM-10 within a climate policy framework harmonized with other environmental policies can therefore be an effective driver of climate policy. An error analysis comparing results of the current model against those of significantly more spatially resolved models at city and national scales indicates errors caused by the low spatial resolution of the global model used here may be on the order of a factor of 2. Copyright © 2013 Elsevier Ltd. All rights reserved.

  4. Trophic State and Toxic Cyanobacteria Density in Optimization Modeling of Multi-Reservoir Water Resource Systems

    Directory of Open Access Journals (Sweden)

    Andrea Sulis

    2014-04-01

    Full Text Available The definition of a synthetic index for classifying the quality of water bodies is a key aspect in integrated planning and management of water resource systems. In previous works [1,2], a water system optimization modeling approach that requires a single quality index for stored water in reservoirs has been applied to a complex multi-reservoir system. Considering the same modeling field, this paper presents an improved quality index estimated both on the basis of the overall trophic state of the water body and on the basis of the density values of the most potentially toxic Cyanobacteria. The implementation of the index into the optimization model makes it possible to reproduce the conditions limiting water use due to excessive nutrient enrichment in the water body and to the health hazard linked to toxic blooms. The analysis of an extended limnological database (1996–2012 in four reservoirs of the Flumendosa-Campidano system (Sardinia, Italy provides useful insights into the strengths and limitations of the proposed synthetic index.

  5. NTCP modelling of lung toxicity after SBRT comparing the universal survival curve and the linear quadratic model for fractionation correction

    International Nuclear Information System (INIS)

    Wennberg, Berit M.; Baumann, Pia; Gagliardi, Giovanna

    2011-01-01

    Background. In SBRT of lung tumours no established relationship between dose-volume parameters and the incidence of lung toxicity is found. The aim of this study is to compare the LQ model and the universal survival curve (USC) to calculate biologically equivalent doses in SBRT to see if this will improve knowledge on this relationship. Material and methods. Toxicity data on radiation pneumonitis grade 2 or more (RP2+) from 57 patients were used, 10.5% were diagnosed with RP2+. The lung DVHs were corrected for fractionation (LQ and USC) and analysed with the Lyman- Kutcher-Burman (LKB) model. In the LQ-correction α/β = 3 Gy was used and the USC parameters used were: α/β = 3 Gy, D 0 = 1.0 Gy, n = 10, α 0.206 Gy-1 and d T = 5.8 Gy. In order to understand the relative contribution of different dose levels to the calculated NTCP the concept of fractional NTCP was used. This might give an insight to the questions of whether 'high doses to small volumes' or 'low doses to large volumes' are most important for lung toxicity. Results and Discussion. NTCP analysis with the LKB-model using parameters m = 0.4, D50 = 30 Gy resulted for the volume dependence parameter (n) with LQ correction n = 0.87 and with USC correction n = 0.71. Using parameters m = 0.3, D 50 = 20 Gy n = 0.93 with LQ correction and n 0.83 with USC correction. In SBRT of lung tumours, NTCP modelling of lung toxicity comparing models (LQ,USC) for fractionation correction, shows that low dose contribute less and high dose more to the NTCP when using the USC-model. Comparing NTCP modelling of SBRT data and data from breast cancer, lung cancer and whole lung irradiation implies that the response of the lung is treatment specific. More data are however needed in order to have a more reliable modelling

  6. Chimeric antigen receptor T cells for the treatment of cancer and the future of preclinical models for predicting their toxicities.

    Science.gov (United States)

    Wegner, Anja

    2017-06-01

    Chimeric antigen receptor T-cell therapy has achieved highly promising results in clinical trials, particularly in B-cell malignancies. However, reports of serious adverse events including a number of patient deaths have raised concerns about safety of this treatment. Presently available preclinical models are not designed for predicting toxicities seen in human patients. Besides choosing the right animal model, careful considerations must be taken in chimeric antigen receptor T-cell design and the amount of T cells infused. The development of more sophisticated in vitro models and humanized mouse models for preclinical modeling and toxicity tests will help us to improve the design of clinical trials in cancer immunotherapy.

  7. The Development Model Electronic Commerce of Regional Agriculture

    Science.gov (United States)

    Kang, Jun; Cai, Lecai; Li, Hongchan

    With the developing of the agricultural information, it is inevitable trend of the development of agricultural electronic commercial affairs. On the basis of existing study on the development application model of e-commerce, combined with the character of the agricultural information, compared with the developing model from the theory and reality, a new development model electronic commerce of regional agriculture base on the government is put up, and such key issues as problems of the security applications, payment mode, sharing mechanisms, and legal protection are analyzed, etc. The among coordination mechanism of the region is discussed on, it is significance for regulating the development of agricultural e-commerce and promoting the regional economical development.

  8. Rigorous selection of random forest models for identifying compounds that activate toxicity-related pathways

    Directory of Open Access Journals (Sweden)

    Yoshihiro eUesawa

    2016-02-01

    Full Text Available Random forest (RF is a machine-learning ensemble method with high predictive performance. Majority voting in RF uses the discrimination results in numerous decision trees produced from bootstrapping data. For the same dataset, the bootstrapping process yields different predictive capacities in each generation. As participants in the Toxicology in the 21st Century (Tox21 DATA Challenge 2014, we produced numerous RF models for predicting the structures of compounds that can activate each toxicity-related pathway, and then selected the model with the highest predictive ability. Half of the compounds in the training dataset supplied by the competition organizer were allocated to the validation dataset. The remaining compounds were used in model construction. The charged and uncharged forms of each molecule were calculated using the molecular operating environment (MOE software. Subsequently, the descriptors were computed using MOE, MarvinView, and Dragon. These combined methods yielded over 4,071 descriptors for model construction. Using these descriptors, pattern recognition analyses were performed by RF implemented in JMP Pro (a statistical software package. A hundred to two hundred RF models were generated for each pathway. The predictive performance of each model was tested against the validation dataset, and the best-performing model was selected. In the competition, the latter model selected a best-performing model from the 50% test set that best predicted the structures of compounds that activate the estrogen receptor ligand-binding domain (ER-LBD.

  9. Modeling power electronics and interfacing energy conversion systems

    CERN Document Server

    Simões, Marcelo Godoy

    2017-01-01

    Discusses the application of mathematical and engineering tools for modeling, simulation and control oriented for energy systems, power electronics and renewable energy. This book builds on the background knowledge of electrical circuits, control of dc/dc converters and inverters, energy conversion and power electronics. The book shows readers how to apply computational methods for multi-domain simulation of energy systems and power electronics engineering problems. Each chapter has a brief introduction on the theoretical background, a description of the problems to be solved, and objectives to be achieved. Block diagrams, electrical circuits, mathematical analysis or computer code are covered. Each chapter concludes with discussions on what should be learned, suggestions for further studies and even some experimental work.

  10. Anticancer activities against cholangiocarcinoma, toxicity and pharmacological activities of Thai medicinal plants in animal models.

    Science.gov (United States)

    Plengsuriyakarn, Tullayakorn; Viyanant, Vithoon; Eursitthichai, Veerachai; Picha, Porntipa; Kupradinun, Piengchai; Itharat, Arunporn; Na-Bangchang, Kesara

    2012-03-27

    Chemotherapy of cholangiocarcinoma (CCA), a devastating cancer with increasing worldwide incidence and mortality rates, is largely ineffective. The discovery and development of effective chemotherapeutics is urgently needed. The study aimed at evaluating anticancer activities, toxicity, and pharmacological activities of the curcumin compound (CUR), the crude ethanolic extracts of rhizomes of Zingiber officinale Roscoe (Ginger: ZO) and Atractylodes lancea thung. DC (Khod-Kha-Mao: AL), fruits of Piper chaba Hunt. (De-Plee: PC), and Pra-Sa-Prao-Yhai formulation (a mixture of parts of 18 Thai medicinal plants: PPF) were investigated in animal models. Anti-cholangiocarcinoma (anti-CCA) was assessed using CCA-xenograft nude mouse model. The antihypertensive, analgesic, anti-inflammatory, antipyretic, and anti-ulcer activities and effects on motor coordination were investigated using Rota-rod test, CODA tail-cuff system, writhing and hot plate tests, carrageenan-induced paw edema test, brewer's yeast test, and alcohol-induced gastric ulcer test, respectively. Acute and subacute toxicity tests were performed according to the OECD guideline for testing of chemicals with modification. Promising anticancer activity against CCA in nude mouse xenograft model was shown for the ethanolic extract of AL at all oral dose levels (1000, 3000, and 5000 mg/kg body weight) as well as the extracts of ZO, PPF, and CUR compound at the highest dose level (5000, 4000, and 5000 mg/kg body weight, respectively). PC produced no significant anti-CCA activity. Results from acute and subacute toxicity tests both in mice and rats indicate safety profiles of all the test materials in a broad range of dose levels. No significant toxicity except stomach irritation and general CNS depressant signs were observed. Investigation of pharmacological activities of the test materials revealed promising anti-inflammatory (ZO, PPF, and AL), analgesic (CUR and PPF), antipyretic (CUR and AL), antihypertensive (ZO

  11. Anticancer activities against cholangiocarcinoma, toxicity and pharmacological activities of Thai medicinal plants in animal models

    Directory of Open Access Journals (Sweden)

    Plengsuriyakarn Tullayakorn

    2012-03-01

    Full Text Available Abstract Background Chemotherapy of cholangiocarcinoma (CCA, a devastating cancer with increasing worldwide incidence and mortality rates, is largely ineffective. The discovery and development of effective chemotherapeutics is urgently needed. Methods/Design The study aimed at evaluating anticancer activities, toxicity, and pharmacological activities of the curcumin compound (CUR, the crude ethanolic extracts of rhizomes of Zingiber officinale Roscoe (Ginger: ZO and Atractylodes lancea thung. DC (Khod-Kha-Mao: AL, fruits of Piper chaba Hunt. (De-Plee: PC, and Pra-Sa-Prao-Yhai formulation (a mixture of parts of 18 Thai medicinal plants: PPF were investigated in animal models. Anti-cholangiocarcinoma (anti-CCA was assessed using CCA-xenograft nude mouse model. The antihypertensive, analgesic, anti-inflammatory, antipyretic, and anti-ulcer activities and effects on motor coordination were investigated using Rota-rod test, CODA tail-cuff system, writhing and hot plate tests, carrageenan-induced paw edema test, brewer's yeast test, and alcohol-induced gastric ulcer test, respectively. Acute and subacute toxicity tests were performed according to the OECD guideline for testing of chemicals with modification. Results Promising anticancer activity against CCA in nude mouse xenograft model was shown for the ethanolic extract of AL at all oral dose levels (1000, 3000, and 5000 mg/kg body weight as well as the extracts of ZO, PPF, and CUR compound at the highest dose level (5000, 4000, and 5000 mg/kg body weight, respectively. PC produced no significant anti-CCA activity. Results from acute and subacute toxicity tests both in mice and rats indicate safety profiles of all the test materials in a broad range of dose levels. No significant toxicity except stomach irritation and general CNS depressant signs were observed. Investigation of pharmacological activities of the test materials revealed promising anti-inflammatory (ZO, PPF, and AL, analgesic (CUR and

  12. Human neuronal cell based assay: A new in vitro model for toxicity evaluation of ciguatoxin.

    Science.gov (United States)

    Coccini, Teresa; Caloni, Francesca; De Simone, Uliana

    2017-06-01

    Ciguatoxins (CTXs) are emerging marine neurotoxins representing the main cause of ciguatera fish poisoning, an intoxication syndrome which configures a health emergency and constitutes an evolving issue constantly changing due to new vectors and derivatives of CTXs, as well as their presence in new non-endemic areas. The study applied the neuroblastoma cell model of human origin (SH-SY5Y) to evaluate species-specific mechanistic information on CTX toxicity. Metabolic functionality, cell morphology, cytosolic Ca 2+ i responses, neuronal cell growth and proliferation were assessed after short- (4-24h) and long-term exposure (10days) to P-CTX-3C. In SH-SY5Y, P-CTX-3C displayed a powerful cytotoxicity requiring the presence of both Veratridine and Ouabain. SH-SY5Y were very sensitive to Ouabain: 10 and 0.25nM appeared the optimal concentrations, for short- and long-term toxicity studies, respectively, to be used in co-incubation with Veratridine (25μM), simulating the physiological and pathological endogenous Ouabain levels in humans. P-CTX-3C cytotoxic effect, on human neurons co-incubated with OV (Ouabain+Veratridine) mix, was expressed starting from 100pM after short- and 25pM after long-term exposure. Notably, P-CTX-3C alone at 25nM induced cytotoxicity after 24h and prolonged exposure. This human brain-derived cell line appears a suitable cell-based-model to evaluate cytotoxicity of CTX present in marine food contaminated at low toxic levels and to characterize the toxicological profile of other/new congeners. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Modeling the interaction of light intensity, nutrient concentration and uranium toxicity in Lemna minor

    Energy Technology Data Exchange (ETDEWEB)

    Zimmer, E.; Horemans, N.; Vandenhove, H. [Belgian Nuclear Research Centre SCK-CEN (Belgium); Cedergreen, N. [University of Copenhagen (Denmark); Jager, T. [Vrije Universiteit Amsterdam (Netherlands)

    2014-07-01

    Radioecology aims at assessing the effect of radionuclides and radiation on the environment. Since we cannot test every possible environmental situation in the laboratory, we need modeling approaches to extrapolate the results of toxicity assays to environmentally relevant scenarios. Therefore, it is of crucial importance to understand the effect of relevant environmental factors, such as nutrients, temperature and light on the toxicity of the test. Radionuclides are often found to induce the production of reactive oxygen species (ROS). In plants, an overload of ROS can lead to disturbances of the photosynthetic system. Since the light intensity determines the efficiency of the photo-systems in plants, it can be expected to interact with the effect of radionuclides. The nutrient concentration of the test medium determines the physiological state of the plant, affecting in turn the plant's capability of dealing with stress and hence influences the toxicity of the contaminant. To study the interaction of stressors with environmental conditions, mechanistic effect modeling is promoted widely in ecotoxicology. In principle, the modelling aims at a mechanistic understanding of the different processes causing the stress individually, and integrating them in one framework to study their joint effect and possible interaction. We here present a mechanistic effect model for Lemna minor (common duckweed), which is based on Dynamic Energy Budget (DEB) theory. Models based on DEB have been used widely to study the effects of compounds on animals. Due to its general applicability to all types of organisms, it holds potential to be used for comparison of species and compounds in a broad context. Energy uptake from the environment is modeled explicitly, and metabolic rates are set to depend on temperature in DEB models. Therefore, they can be used to extrapolate effects to a wide range of environmentally relevant scenarios. Until now, the DEB research in ecotoxicology has

  14. THE EFFECTS OF CHEMICAL CHARACTERISTICS OF EXPOSURE WATER ON COPPER TOXICITY TO LARVAL FATHEAD MINNOWS: HOW WELL DO BIOAVAILABILITY MODELS FIT?

    Science.gov (United States)

    Current models for the acute toxicity of cationic metals to fish focus on the binding of free metal ions to the gill surface. This binding, and the consequent metal toxicity, can be reduced by metal-complexing ligands...

  15. Power electronic converters modeling and control with case studies

    CERN Document Server

    Bacha, Seddik; Bratcu, Antoneta Iuliana

    2014-01-01

    Modern power electronic converters are involved in a very broad spectrum of applications: switched-mode power supplies, electrical-machine-motion-control, active power filters, distributed power generation, flexible AC transmission systems, renewable energy conversion systems and vehicular technology, among them. Power Electronics Converters Modeling and Control teaches the reader how to analyze and model the behavior of converters and so to improve their design and control. Dealing with a set of confirmed algorithms specifically developed for use with power converters, this text is in two parts: models and control methods. The first is a detailed exposition of the most usual power converter models: ·        switched and averaged models; ·        small/large-signal models; and ·        time/frequency models. The second focuses on three groups of control methods: ·        linear control approaches normally associated with power converters; ·        resonant controllers b...

  16. Modeling and multidimensional optimization of a tapered free electron laser

    Directory of Open Access Journals (Sweden)

    Y. Jiao

    2012-05-01

    Full Text Available Energy extraction efficiency of a free electron laser (FEL can be greatly increased using a tapered undulator and self-seeding. However, the extraction rate is limited by various effects that eventually lead to saturation of the peak intensity and power. To better understand these effects, we develop a model extending the Kroll-Morton-Rosenbluth, one-dimensional theory to include the physics of diffraction, optical guiding, and radially resolved particle trapping. The predictions of the model agree well with that of the GENESIS single-frequency numerical simulations. In particular, we discuss the evolution of the electron-radiation interaction along the tapered undulator and show that the decreasing of refractive guiding is the major cause of the efficiency reduction, particle detrapping, and then saturation of the radiation power. With this understanding, we develop a multidimensional optimization scheme based on GENESIS simulations to increase the energy extraction efficiency via an improved taper profile and variation in electron beam radius. We present optimization results for hard x-ray tapered FELs, and the dependence of the maximum extractable radiation power on various parameters of the initial electron beam, radiation field, and the undulator system. We also study the effect of the sideband growth in a tapered FEL. Such growth induces increased particle detrapping and thus decreased refractive guiding that together strongly limit the overall energy extraction efficiency.

  17. Advanced electron crystallography through model-based imaging

    Science.gov (United States)

    Van Aert, Sandra; De Backer, Annick; Martinez, Gerardo T.; den Dekker, Arnold J.; Van Dyck, Dirk; Bals, Sara; Van Tendeloo, Gustaaf

    2016-01-01

    The increasing need for precise determination of the atomic arrangement of non-periodic structures in materials design and the control of nanostructures explains the growing interest in quantitative transmission electron microscopy. The aim is to extract precise and accurate numbers for unknown structure parameters including atomic positions, chemical concentrations and atomic numbers. For this purpose, statistical parameter estimation theory has been shown to provide reliable results. In this theory, observations are considered purely as data planes, from which structure parameters have to be determined using a parametric model describing the images. As such, the positions of atom columns can be measured with a precision of the order of a few picometres, even though the resolution of the electron microscope is still one or two orders of magnitude larger. Moreover, small differences in average atomic number, which cannot be distinguished visually, can be quantified using high-angle annular dark-field scanning transmission electron microscopy images. In addition, this theory allows one to measure compositional changes at interfaces, to count atoms with single-atom sensitivity, and to reconstruct atomic structures in three dimensions. This feature article brings the reader up to date, summarizing the underlying theory and highlighting some of the recent applications of quantitative model-based transmisson electron microscopy. PMID:26870383

  18. Advanced electron crystallography through model-based imaging

    Directory of Open Access Journals (Sweden)

    Sandra Van Aert

    2016-01-01

    Full Text Available The increasing need for precise determination of the atomic arrangement of non-periodic structures in materials design and the control of nanostructures explains the growing interest in quantitative transmission electron microscopy. The aim is to extract precise and accurate numbers for unknown structure parameters including atomic positions, chemical concentrations and atomic numbers. For this purpose, statistical parameter estimation theory has been shown to provide reliable results. In this theory, observations are considered purely as data planes, from which structure parameters have to be determined using a parametric model describing the images. As such, the positions of atom columns can be measured with a precision of the order of a few picometres, even though the resolution of the electron microscope is still one or two orders of magnitude larger. Moreover, small differences in average atomic number, which cannot be distinguished visually, can be quantified using high-angle annular dark-field scanning transmission electron microscopy images. In addition, this theory allows one to measure compositional changes at interfaces, to count atoms with single-atom sensitivity, and to reconstruct atomic structures in three dimensions. This feature article brings the reader up to date, summarizing the underlying theory and highlighting some of the recent applications of quantitative model-based transmisson electron microscopy.

  19. Application of Biotic Ligand Model in Predicting Copper Acute Toxicity to Carp (Cyprinidae).

    Science.gov (United States)

    Wang, Wanbin; Liang, Qibin; Zhao, Jing; Chen, Rui

    2017-01-01

    Three representative species of Cyprinidae fishes (Aristichthys nobilis, Ctenopharyngodon idellus, and Cyprinus carpio), which are abundant in Chinese surface waters, were studied to determine their sensitivity to copper (Cu) in acute exposures. We first performed acute toxicity tests to determine the Cu LC 50 value for each species in water with varying characteristics. The biotic ligand model (BLM) was then calibrated using the toxicity data for these species together with binding properties specific to Cu. The BLM calibration involved the calculation of the level of Cu accumulation in the gills that resulted in 50% lethality (i.e., LA 50 ). The LA 50 values for A. nobilis, C. idellus and C. carpio were 5.16, 11.60 and 9.00 nmol g -1 . The model calibrated to these data was improved by adjusting the Cu-proton exchange constant (pK CuHA-A ) and dissolved organic carbon (DOC) to values of 1.84 and 4.67E-3 mol g -1 , respectively. The calibrated Cu-BLM was validated for these three common fish species by comparing predicted and observed LC 50 values, which were in agreement to within a factor of 2. The results of this study provide an important contribution to ecological risk assessment and establishment of water quality criteria for Cu in China.

  20. Insulin versus Lipid Emulsion in a Rabbit Model of Severe Propranolol Toxicity: A Pilot Study

    Directory of Open Access Journals (Sweden)

    Martyn Harvey

    2011-01-01

    Full Text Available Background and objective. Beta-blocker overdose may result in intractable cardiovascular collapse despite conventional antidotal treatments. High dose insulin/glucose (ING, and more recently intravenous lipid emulsion (ILE, have been proposed as potentially beneficial therapies in beta blocker intoxication. We compare efficacy of the novel antidotes ING, with ILE, in a rabbit model of combined enteric/intravenous propranolol toxicity. Methods. Sedated, mechanically ventilated and invasively monitored New Zealand White rabbits underwent mini-laparotomy and enterostomy formation with 40 mg/kg propranolol instilled into the proximal small bowel. At 30 minutes propranolol infusion was commenced at 4 mg/kg/hr and continued to a target mean arterial pressure (MAP of 50% baseline MAP. Animals were resuscitated with insulin at 3 U/kg plus 0.5 g/kg glucose (ING group, or 10 mL/kg 20% Intralipid (ILE group. Results. Rate pressure product (RPP; RPP = heart rate × mean arterial pressure was greatest in the ING group at 60 minutes (P<.05. A trend toward greater heart rate was observed in the ING group (P=.06. No difference was observed in survival between groups (4/5 ING versus 2/5 ILE; P=.524. Conclusions. High dose insulin resulted in greater rate pressure product compared with lipid emulsion in this rabbit model of severe enteric/intravenous propranolol toxicity.

  1. The galactose-induced decrease in phosphate levels leads to toxicity in yeast models of galactosemia.

    Science.gov (United States)

    Machado, Caio M; De-Souza, Evandro A; De-Queiroz, Ana Luiza F V; Pimentel, Felipe S A; Silva, Guilherme F S; Gomes, Fabio M; Montero-Lomelí, Mónica; Masuda, Claudio A

    2017-06-01

    Classic galactosemia is an inborn error of metabolism caused by deleterious mutations in the GALT gene. A number of evidences indicate that the galactose-1-phosphate accumulation observed in patient cells is a cause of toxicity in this disease. Nevertheless, the consequent molecular events caused by the galactose-1-phosphate accumulation remain elusive. Here we show that intracellular inorganic phosphate levels decreased when yeast models of classic galactosemia were exposed to galactose. The decrease in phosphate levels is probably due to the trapping of phosphate in the accumulated galactose-1-phosphate since the deletion of the galactokinase encoding gene GAL1 suppressed this phenotype. Galactose-induced phosphate depletion caused an increase in glycogen content, an expected result since glycogen breakdown by the enzyme glycogen phosphorylase is dependent on inorganic phosphate. Accordingly, an increase in intracellular phosphate levels suppressed the galactose effect on glycogen content and conferred galactose tolerance to yeast models of galactosemia. These results support the hypothesis that the galactose-induced decrease in phosphate levels leads to toxicity in galactosemia and opens new possibilities for the development of better treatments for this disease. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products.

    Science.gov (United States)

    Lo Piparo, Elena; Fratev, Filip; Lemke, Frank; Mazzatorta, Paolo; Smiesko, Martin; Fritz, Jona Ines; Benfenati, Emilio

    2006-02-22

    The overall objective of this study is the ecotoxicological characterization of the benzoxazinone 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one (DIMBOA), the benzoxazolinones benzoxazolin-2-one (BOA) and 6-methoxybenzoxazolin-2-one (MBOA), and their transformation products: phenoxazinones 2-acetylamino-7-methoxy-3H-phenoxazin-3-one (AAMPO), 2-acetylamino-3H-phenoxazin-3-one (AAPO), 2-amino-7-methoxy-3H-phenoxazin-3-one (AMPO), and 2-amino-3H-phenoxazin-3-one (APO); aminophenol 2-aminophenol AP); acetamide N-(2-hydroxyphenyl)acetamide (HPAA); and malonamic acid amide N-(2-hydroxyphenyl)malonamic acid (HPMA). A comparison between empirical results and theoretical ones using rules-based prediction of toxicity was done, and it can be concluded that only the degradation metabolites exhibited significant ecotoxic effect. Using synthetic pesticides knowledge, several QSAR models were trained with various approaches and descriptors. The models generated exhibited good internal predictive ability (R(cv)2 > 0.6) and were used to predict the toxicity of the natural compounds studied.

  3. Electronic Model of a Ferroelectric Field Effect Transistor

    Science.gov (United States)

    MacLeod, Todd C.; Ho, Fat Duen; Russell, Larry (Technical Monitor)

    2001-01-01

    A pair of electronic models has been developed of a Ferroelectric Field Effect transistor. These models can be used in standard electrical circuit simulation programs to simulate the main characteristics of the FFET. The models use the Schmitt trigger circuit as a basis for their design. One model uses bipolar junction transistors and one uses MOSFET's. Each model has the main characteristics of the FFET, which are the current hysterisis with different gate voltages and decay of the drain current when the gate voltage is off. The drain current from each model has similar values to an actual FFET that was measured experimentally. T'he input and o Output resistance in the models are also similar to that of the FFET. The models are valid for all frequencies below RF levels. No attempt was made to model the high frequency characteristics of the FFET. Each model can be used to design circuits using FFET's with standard electrical simulation packages. These circuits can be used in designing non-volatile memory circuits and logic circuits and is compatible with all SPICE based circuit analysis programs. The models consist of only standard electrical components, such as BJT's, MOSFET's, diodes, resistors, and capacitors. Each model is compared to the experimental data measured from an actual FFET.

  4. Exposure to Nicotine and Selected Toxicants in Cigarette Smokers Who Switched to Electronic Cigarettes: A Longitudinal Within-Subjects Observational Study.

    Science.gov (United States)

    Goniewicz, Maciej L; Gawron, Michal; Smith, Danielle M; Peng, Margaret; Jacob, Peyton; Benowitz, Neal L

    2017-02-01

    Electronic cigarettes (e-cigarettes) are purported to deliver nicotine aerosol without any toxic combustion products present in tobacco smoke. In this longitudinal within-subjects observational study, we evaluated the effects of e-cigarettes on nicotine delivery and exposure to selected carcinogens and toxicants. We measured seven nicotine metabolites and 17 tobacco smoke exposure biomarkers in the urine samples of 20 smokers collected before and after switching to pen-style M201 e-cigarettes for 2 weeks. Biomarkers were metabolites of 13 major carcinogens and toxicants in cigarette smoke: one tobacco-specific nitrosamine (NNK), eight volatile organic compounds (1,3-butadiene, crotonaldehyde, acrolein, benzene, acrylamide, acrylonitrile, ethylene oxide, and propylene oxide), and four polycyclic aromatic hydrocarbons (naphthalene, fluorene, phenanthrene, and pyrene). Changes in urine biomarkers concentration were tested using repeated measures analysis of variance. In total, 45% of participants reported complete abstinence from cigarette smoking at 2 weeks, while 55% reported continued smoking. Levels of total nicotine and some polycyclic aromatic hydrocarbon metabolites did not change after switching from tobacco to e-cigarettes. All other biomarkers significantly decreased after 1 week of using e-cigarettes (p e-cigarettes, nicotine exposure remains unchanged, while exposure to selected carcinogens and toxicants is substantially reduced. To our knowledge, this is the first study that demonstrates that substituting tobacco cigarettes with an e-cigarette may reduce user exposure to numerous toxicants and carcinogens otherwise present in tobacco cigarettes. Data on reduced exposure to harmful constituents that are present in tobacco cigarettes and e-cigarettes can aid in evaluating e-cigarettes as a potential harm reduction device. © The Author 2016. Published by Oxford University Press on behalf of the Society for Research on Nicotine and Tobacco. All rights

  5. Quantum entanglement in two-electron atomic models

    Energy Technology Data Exchange (ETDEWEB)

    Manzano, D; Plastino, A R; Dehesa, J S [Instituto Carlos I de Fisica Teorica y Computacional, Universidad de Granada, Granada E-18071 (Spain); Koga, T, E-mail: arplastino@ugr.e [Applied Chemistry Research Unit, Graduate School of Engineering, Muroran Institute of Technology, Muroran, Hokkaido 050-8585 (Japan)

    2010-07-09

    We explore the main entanglement properties exhibited by the eigenfunctions of two exactly soluble two-electron models, the Crandall atom and the Hooke atom, and compare them with the entanglement features of helium-like systems. We compute the amount of entanglement associated with the wavefunctions corresponding to the fundamental and first few excited states of these models. We investigate the dependence of the entanglement on the parameters of the models and on the quantum numbers of the eigenstates. It is found that the amount of entanglement of the system tends to increase with energy in both models. In addition, we study the entanglement of a few states of helium-like systems, which we compute using high-quality Kinoshita-like eigenfunctions. The dependence of the entanglement of helium-like atoms on the nuclear charge and on energy is found to be consistent with the trends observed in the previous two model systems.

  6. Putting structure into context: fitting of atomic models into electron microscopic and electron tomographic reconstructions.

    Science.gov (United States)

    Volkmann, Niels

    2012-02-01

    A complete understanding of complex dynamic cellular processes such as cell migration or cell adhesion requires the integration of atomic level structural information into the larger cellular context. While direct atomic-level information at the cellular level remains inaccessible, electron microscopy, electron tomography and their associated computational image processing approaches have now matured to a point where sub-cellular structures can be imaged in three dimensions at the nanometer scale. Atomic-resolution information obtained by other means can be combined with this data to obtain three-dimensional models of large macromolecular assemblies in their cellular context. This article summarizes some recent advances in this field. Copyright © 2011 Elsevier Ltd. All rights reserved.

  7. Use of mathematical modelling in electron beam processing: A guidebook

    International Nuclear Information System (INIS)

    2010-01-01

    The use of electron beam irradiation for industrial applications, like the sterilization of medical devices or cross-linking of polymers, has a long and successful track record and has proven itself to be a key technology. Emerging fields, including environmental applications of ionizing radiation, the sterilization of complex medical and pharmaceutical products or advanced material treatment, require the design and control of even more complex irradiators and irradiation processes. Mathematical models can aid the design process, for example by calculating absorbed dose distributions in a product, long before any prototype is built. They support process qualification through impact assessment of process variable uncertainties, and can be an indispensable teaching tool for technologists in training in the use of radiation processing. The IAEA, through various mechanisms, including its technical cooperation programme, coordinated research projects, technical meetings, guidelines and training materials, is promoting the use of radiation technologies to minimize the effects of harmful contaminants and develop value added products originating from low cost natural and human made raw materials. The need to publish a guidebook on the use of mathematical modelling for design processes in the electron beam treatment of materials was identified through the increased interest of radiation processing laboratories in Member States and as a result of recommendations from several IAEA expert meetings. In response, the IAEA has prepared this report using the services of an expert in the field. This publication should serve as both a guidebook and introductory tutorial for the use of mathematical modelling (using mostly Monte Carlo methods) in electron beam processing. The emphasis of this guide is on industrial irradiation methodologies with a strong reference to existing literature and applicable standards. Its target audience is readers who have a basic understanding of electron

  8. Transverse Momentum Distributions of Electron in Simulated QED Model

    Science.gov (United States)

    Kaur, Navdeep; Dahiya, Harleen

    2018-05-01

    In the present work, we have studied the transverse momentum distributions (TMDs) for the electron in simulated QED model. We have used the overlap representation of light-front wave functions where the spin-1/2 relativistic composite system consists of spin-1/2 fermion and spin-1 vector boson. The results have been obtained for T-even TMDs in transverse momentum plane for fixed value of longitudinal momentum fraction x.

  9. Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach

    DEFF Research Database (Denmark)

    Nørby, Morten S; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper

    2017-01-01

    We present a systematic investigation of the key components needed to model single chromophore electronic circular dichroism (ECD) within the polarizable embedding (PE) approach. By relying on accurate forms of the embedding potential, where especially the inclusion of local field effects...... are in focus, we show that qualitative agreement between rotatory strength parameters calculated by full quantum mechanical calculations and the more efficient embedding calculations can be obtained. An important aspect in the computation of reliable absorption parameters is the need for conformational...

  10. Application of in silico modelling to estimate toxicity of migrating substances from food packaging.

    Science.gov (United States)

    Price, Nicholas; Chaudhry, Qasim

    2014-09-01

    This study derived toxicity estimates for a set of 136 chemical migrants from food packaging materials using in silico (computational) modelling and read across approaches. Where available, the predicted results for mutagenicity and carcinogenicity were compared with published experimental data. As the packaging compounds are subject to safety assessment, the migrating substances were more likely to be negative for both the endpoints. A set of structural analogues with positive experimental data for carcinogenicity and/or mutagenicity was therefore used as a positive comparator. The results showed that a weight of evidence assembled from different in silico models and read-across from already-tested structurally similar compounds can provide a rapid and reliable means for rapid screening of new yet-untested intentional or unintentional chemical compounds that may migrate to packaged foodstuffs. Crown Copyright © 2014. Published by Elsevier Ltd. All rights reserved.

  11. Genetic and chemical modifiers of a CUG toxicity model in Drosophila.

    Directory of Open Access Journals (Sweden)

    Amparo Garcia-Lopez

    2008-02-01

    Full Text Available Non-coding CUG repeat expansions interfere with the activity of human Muscleblind-like (MBNL proteins contributing to myotonic dystrophy 1 (DM1. To understand this toxic RNA gain-of-function mechanism we developed a Drosophila model expressing 60 pure and 480 interrupted CUG repeats in the context of a non-translatable RNA. These flies reproduced aspects of the DM1 pathology, most notably nuclear accumulation of CUG transcripts, muscle degeneration, splicing misregulation, and diminished Muscleblind function in vivo. Reduced Muscleblind activity was evident from the sensitivity of CUG-induced phenotypes to a decrease in muscleblind genetic dosage and rescue by MBNL1 expression, and further supported by the co-localization of Muscleblind and CUG repeat RNA in ribonuclear foci. Targeted expression of CUG repeats to the developing eye and brain mushroom bodies was toxic leading to rough eyes and semilethality, respectively. These phenotypes were utilized to identify genetic and chemical modifiers of the CUG-induced toxicity. 15 genetic modifiers of the rough eye phenotype were isolated. These genes identify putative cellular processes unknown to be altered by CUG repeat RNA, and they include mRNA export factor Aly, apoptosis inhibitor Thread, chromatin remodelling factor Nurf-38, and extracellular matrix structural component Viking. Ten chemical compounds suppressed the semilethal phenotype. These compounds significantly improved viability of CUG expressing flies and included non-steroidal anti-inflammatory agents (ketoprofen, muscarinic, cholinergic and histamine receptor inhibitors (orphenadrine, and drugs that can affect sodium and calcium metabolism such as clenbuterol and spironolactone. These findings provide new insights into the DM1 phenotype, and suggest novel candidates for DM1 treatments.

  12. Evaluation of toxic effects of several carboxylic acids on bacterial growth by toxicodynamic modelling

    Directory of Open Access Journals (Sweden)

    Vázquez José

    2011-11-01

    Full Text Available Abstract Background Effects of organic acids on microbial fermentation are commonly tested in investigations about metabolic behaviour of bacteria. However, they typically provide only descriptive information without modelling the influence of acid concentrations on bacterial kinetics. Results We developed and applied a mathematical model (secondary model to capture the toxicological effects of those chemicals on kinetic parameters that define the growth of bacteria in batch cultures. Thus, dose-response kinetics were performed with different bacteria (Leuconostoc mesenteroides, Carnobacterium pisicola, Escherichia coli, Bacillus subtilis and Listonella anguillarum exposed at increasing concentrations of individual carboxylic acids (formic, acetic, propionic, butyric and lactic. In all bioassays the acids affected the maximum bacterial load (Xm and the maximum growth rate (vm but only in specific cases the lag phase (λ was modified. Significance of the parameters was always high and in all fermentations the toxicodynamic equation was statistically consistent and had good predictability. The differences between D and L-lactic acid effects were significant for the growth of E. coli, L. mesenteroides and C. piscicola. In addition, a global parameter (EC50,τ was used to compare toxic effects and provided a realistic characterization of antimicrobial agents using a single value. Conclusions The effect of several organic acids on the growth of different bacteria was accurately studied and perfectly characterized by a bivariate equation which combines the basis of dose-response theory with microbial growth kinetics (secondary model. The toxicity of carboxylic acids was lower with the increase of the molecular weight of these chemicals.

  13. Models for the field-based toxicity of copper and zinc salts to wheat in 11 Australian soils and comparison to laboratory-based models

    International Nuclear Information System (INIS)

    Warne, Michael St.J.; Heemsbergen, Diane; McLaughlin, Mike; Bell, Mike; Broos, Kris; Whatmuff, Mark; Barry, Glenn; Nash, David; Pritchard, Deb; Penney, Nancy

    2008-01-01

    Laboratory-based relationships that model the phytotoxicity of metals using soil properties have been developed. This paper presents the first field-based phytotoxicity relationships. Wheat (Triticum aestivum L.) was grown at 11 Australian field sites at which soil was spiked with copper (Cu) and zinc (Zn) salts. Toxicity was measured as inhibition of plant growth at 8 weeks and grain yield at harvest. The added Cu and Zn EC10 values for both endpoints ranged from approximately 3 to 4760 mg/kg. There were no relationships between field-based 8-week biomass and grain yield toxicity values for either metal. Cu toxicity was best modelled using pH and organic carbon content while Zn toxicity was best modelled using pH and the cation exchange capacity. The best relationships estimated toxicity within a factor of two of measured values. Laboratory-based phytotoxicity relationships could not accurately predict field-based phytotoxicity responses. - Field-based toxicity of Cu and Zn to wheat can be modelled using soil properties. Laboratory-based models should not be used to estimate toxicity in the field

  14. Development of Species Sensitivity Distributions for Wildlife Using Interspecies Toxicity Correlation Models

    Science.gov (United States)

    Species sensitivity distributions (SSD) are cumulative distributions of chemical toxicity of multiple species and have had limited application in wildlife risk assessment because of relatively small datasets of wildlife toxicity values. Interspecies correlation estimation (ICE) m...

  15. Virtual Embryo: Cell-Agent Based Modeling of Developmental Processes and Toxicities (CSS BOSC)

    Science.gov (United States)

    Spatial regulation of cellular dynamics is fundamental to morphological development. As such, chemical disruption of spatial dynamics is a determinant of developmental toxicity. Incorporating spatial dynamics into AOPs for developmental toxicity is desired but constrained by the ...

  16. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  17. Computational electronics semiclassical and quantum device modeling and simulation

    CERN Document Server

    Vasileska, Dragica; Klimeck, Gerhard

    2010-01-01

    Starting with the simplest semiclassical approaches and ending with the description of complex fully quantum-mechanical methods for quantum transport analysis of state-of-the-art devices, Computational Electronics: Semiclassical and Quantum Device Modeling and Simulation provides a comprehensive overview of the essential techniques and methods for effectively analyzing transport in semiconductor devices. With the transistor reaching its limits and new device designs and paradigms of operation being explored, this timely resource delivers the simulation methods needed to properly model state-of

  18. The Empowerment of Plasma Modeling by Fundamental Electron Scattering Data

    Science.gov (United States)

    Kushner, Mark J.

    2015-09-01

    Modeling of low temperature plasmas addresses at least 3 goals - investigation of fundamental processes, analysis and optimization of current technologies, and prediction of performance of as yet unbuilt systems for new applications. The former modeling may be performed on somewhat idealized systems in simple gases, while the latter will likely address geometrically and electromagnetically intricate systems with complex gas mixtures, and now gases in contact with liquids. The variety of fundamental electron and ion scattering data (FSD) required for these activities increases from the former to the latter, while the accuracy required of that data probably decreases. In each case, the fidelity, depth and impact of the modeling depends on the availability of FSD. Modeling is, in fact, empowered by the availability and robustness of FSD. In this talk, examples of the impact of and requirements for FSD in plasma modeling will be discussed from each of these three perspectives using results from multidimensional and global models. The fundamental studies will focus on modeling of inductively coupled plasmas sustained in Ar/Cl2 where the electron scattering from feed gases and their fragments ultimately determine gas temperatures. Examples of the optimization of current technologies will focus on modeling of remote plasma etching of Si and Si3N4 in Ar/NF3/N2/O2 mixtures. Modeling of systems as yet unbuilt will address the interaction of atmospheric pressure plasmas with liquids Work was supported by the US Dept. of Energy (DE-SC0001939), National Science Foundation (CHE-124752), and the Semiconductor Research Corp.

  19. Daphnia and fish toxicity of (benzo)triazoles: validated QSAR models, and interspecies quantitative activity-activity modelling.

    Science.gov (United States)

    Cassani, Stefano; Kovarich, Simona; Papa, Ester; Roy, Partha Pratim; van der Wal, Leon; Gramatica, Paola

    2013-08-15

    Due to their chemical properties synthetic triazoles and benzo-triazoles ((B)TAZs) are mainly distributed to the water compartments in the environment, and because of their wide use the potential effects on aquatic organisms are cause of concern. Non testing approaches like those based on quantitative structure-activity relationships (QSARs) are valuable tools to maximize the information contained in existing experimental data and predict missing information while minimizing animal testing. In the present study, externally validated QSAR models for the prediction of acute (B)TAZs toxicity in Daphnia magna and Oncorhynchus mykiss have been developed according to the principles for the validation of QSARs and their acceptability for regulatory purposes, proposed by the Organization for Economic Co-operation and Development (OECD). These models are based on theoretical molecular descriptors, and are statistically robust, externally predictive and characterized by a verifiable structural applicability domain. They have been applied to predict acute toxicity for over 300 (B)TAZs without experimental data, many of which are in the pre-registration list of the REACH regulation. Additionally, a model based on quantitative activity-activity relationships (QAAR) has been developed, which allows for interspecies extrapolation from daphnids to fish. The importance of QSAR/QAAR, especially when dealing with specific chemical classes like (B)TAZs, for screening and prioritization of pollutants under REACH, has been highlighted. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. The Toxic Effects of Pathogenic Ataxin-3 Variants in a Yeast Cellular Model

    Science.gov (United States)

    Bonanomi, Marcella; Visentin, Cristina; Invernizzi, Gaetano; Tortora, Paolo; Regonesi, Maria Elena

    2015-01-01

    Ataxin-3 (AT3) is a deubiquitinating enzyme that triggers an inherited neurodegenerative disorder, spinocerebellar ataxia type 3, when its polyglutamine (polyQ) stretch close to the C-terminus exceeds a critical length. AT3 variants carrying the expanded polyQ are prone to associate with each other into amyloid toxic aggregates, which are responsible for neuronal death with ensuing neurodegeneration. We employed Saccharomyces cerevisiae as a eukaryotic cellular model to better clarify the mechanism by which AT3 triggers the disease. We expressed three variants: one normal (Q26), one expanded (Q85) and one truncated for a region lying from the beginning of its polyQ stretch to the end of the protein (291Δ). We found that the expression of the expanded form caused reduction in viability, accumulation of reactive oxygen species, imbalance of the antioxidant defense system and loss in cell membrane integrity, leading to necrotic death. The truncated variant also exerted a qualitatively similar, albeit milder, effect on cell growth and cytotoxicity, which points to the involvement of also non-polyQ regions in cytotoxicity. Guanidine hydrochloride, a well-known inhibitor of the chaperone Hsp104, almost completely restored wild-type survival rate of both 291Δ- and Q85-expressing strains. This suggests that AT3 aggregation and toxicity is mediated by prion forms of yeast proteins, as this chaperone plays a key role in their propagation. PMID:26052945

  1. The Toxic Effects of Pathogenic Ataxin-3 Variants in a Yeast Cellular Model.

    Directory of Open Access Journals (Sweden)

    Marcella Bonanomi

    Full Text Available Ataxin-3 (AT3 is a deubiquitinating enzyme that triggers an inherited neurodegenerative disorder, spinocerebellar ataxia type 3, when its polyglutamine (polyQ stretch close to the C-terminus exceeds a critical length. AT3 variants carrying the expanded polyQ are prone to associate with each other into amyloid toxic aggregates, which are responsible for neuronal death with ensuing neurodegeneration. We employed Saccharomyces cerevisiae as a eukaryotic cellular model to better clarify the mechanism by which AT3 triggers the disease. We expressed three variants: one normal (Q26, one expanded (Q85 and one truncated for a region lying from the beginning of its polyQ stretch to the end of the protein (291Δ. We found that the expression of the expanded form caused reduction in viability, accumulation of reactive oxygen species, imbalance of the antioxidant defense system and loss in cell membrane integrity, leading to necrotic death. The truncated variant also exerted a qualitatively similar, albeit milder, effect on cell growth and cytotoxicity, which points to the involvement of also non-polyQ regions in cytotoxicity. Guanidine hydrochloride, a well-known inhibitor of the chaperone Hsp104, almost completely restored wild-type survival rate of both 291Δ- and Q85-expressing strains. This suggests that AT3 aggregation and toxicity is mediated by prion forms of yeast proteins, as this chaperone plays a key role in their propagation.

  2. Drosophila melanogaster as a model system of aluminum toxicity and aging.

    Science.gov (United States)

    Kijak, Ewelina; Rosato, Ezio; Knapczyk, Katarzyna; Pyza, Elżbieta

    2014-04-01

    The aim of this study was to investigate the toxic effects of aluminum (Al) on the model organism-Drosophila melanogaster. The study is especially concerned with the effects of aluminum on the fruit fly's development, life span, and circadian rhythm in rest and activity. Flies were exposed to aluminum in concentrations from 40 to 280 mg/kg in rearing media or the flies were raised on control medium. Moreover, the life span of insects exposed to aluminum containing 40, 120, or 240 mg/kg of Al in the medium, only during their larval development, during the whole life cycle and only in their adult life was tested. To check if aluminum and aging cause changes in D. melanogaster behavior, the locomotor activity of flies at different ages was recorded. Results showed that aluminum is toxic in concentrations above 160 mg/kg in the rearing medium. Depending on Al concentration and time of exposure, the life span of the flies was shortened. At intermediate concentrations (120 mg/kg), however, Al had a stimulating effect on males increasing their life span and level of locomotor activity. At higher concentration the aluminum exposure increased or decreased the level of locomotor activity of D. melanogaster depending on age of flies. In addition, in the oldest insects reared on aluminum supplemented media and in mid-aged flies reared on the highest concentration of Al the daily rhythm of activity was disrupted. © 2013 Institute of Zoology, Chinese Academy of Sciences.

  3. Efficacious rat model displays non-toxic effect with Korean beechwood creosote: a possible antibiotic substitute.

    Science.gov (United States)

    Quynh, Anh Nguyen Thai; Sharma, Neelesh; Cho, Kwang Keun; Yeo, Tae Jong; Kim, Ki Beom; Jeong, Chul Yon; Min, Tae Sun; Young, Kim Jae; Kim, Jin Nam; Jeong, Dong-Kee

    2014-05-04

    Wood creosote, an herbal anti-diarrheal and a mixture of major volatile compounds, was tested for its non-toxicological effects, using a rat model, with the objective to use the creosote as an antibiotic substitute. A total of 30 Sprague-Dawley rats were studied to form five groups with 6 rats each. Korea beechwood creosote was supplemented into three test groups with 0.03 g/kg, 0.07 g/kg and 0.1 g/kg body weight/day without antibiotic support, along with a positive control of Apramycin sulphate (at 0.5% of the daily feed) and a negative control. Korean beechwood creosote supplementation showed no negative effect on the body weight gain in comparison to the negative and the positive control groups and the feed conversion ratio was also comparable with that of the control groups. The clinical pathology parameters studied were also under the umbrella of normal range, including liver specific enzymes, blood glucose, total protein, blood urea nitrogen (BUN), which indicated no toxic effect of creosote at the given doses. The non-hepatotoxic effect was also confirmed using hepatic damage specific molecular markers like Tim-p1, Tim-p2 and Tgf-β1. The results suggested that Korean beechwood may be used as antibiotic substitute in weanling pigs feed without any toxic effect on the body. Although the antimicrobial properties of creosote were not absolutely similar to those of apramycin sulphate, they were comparable.

  4. Standardizing acute toxicity data for use in ecotoxicology models: influence of test type, life stage, and concentration reporting.

    Science.gov (United States)

    Raimondo, Sandy; Vivian, Deborah N; Barron, Mace G

    2009-10-01

    Ecotoxicological models generally have large data requirements and are frequently based on existing information from diverse sources. Standardizing data for toxicological models may be necessary to reduce extraneous variation and to ensure models reflect intrinsic relationships. However, the extent to which data standardization is necessary remains unclear, particularly when data transformations are used in model development. An extensive acute toxicity database was compiled for aquatic species to comprehensively assess the variation associated with acute toxicity test type (e.g., flow-through, static), reporting concentrations as nominal or measured, and organism life stage. Three approaches were used to assess the influence of these factors on log-transformed acute toxicity: toxicity ratios, log-linear models of factor groups, and comparison of interspecies correlation estimation (ICE) models developed using either standardized test types or reported concentration type. In general, median ratios were generally less than 2.0, the slopes of log-linear models were approximately one for well-represented comparisons, and ICE models developed using data from standardized test types or reported concentrations did not differ substantially. These results indicate that standardizing test data by acute test type, reported concentration type, or life stage may not be critical for developing ecotoxicological models using large datasets of log-transformed values.

  5. Modeling Huntington disease in Drosophila: Insights into axonal transport defects and modifiers of toxicity.

    Science.gov (United States)

    Krench, Megan; Littleton, J Troy

    2013-01-01

    Huntington disease (HD) is an inherited neurodegenerative disorder caused by a polyglutamine (polyQ) expansion in the huntingtin (Htt) gene. Despite years of research, there is no treatment that extends life for patients with the disorder. Similarly, little is known about which cellular pathways that are altered by pathogenic Huntingtin (Htt) protein expression are correlated with neuronal loss. As part of a longstanding effort to gain insights into HD pathology, we have been studying the protein in the context of the fruitfly Drosophila melanogaster. We generated transgenic HD models in Drosophila by engineering flies that carry a 12-exon fragment of the human Htt gene with or without the toxic trinucleotide repeat expansion. We also created variants with a monomeric red fluorescent protein (mRFP) tag fused to Htt that allows in vivo imaging of Htt protein localization and aggregation. While wild-type Htt remains diffuse throughout the cytoplasm of cells, pathogenic Htt forms insoluble aggregates that accumulate in neuronal soma and axons. Aggregates can physically block transport of numerous organelles along the axon. We have also observed that aggregates are formed quickly, within just a few hours of mutant Htt expression. To explore mechanisms of neurodegeneration in our HD model, we performed in vivo and in vitro screens to search for modifiers of viability and pathogenic Htt aggregation. Our results identified several novel candidates for HD therapeutics that can now be tested in mammalian models of HD. Furthermore, these experiments have highlighted the complex relationship between aggregates and toxicity that exists in HD.

  6. Comparative In Vitro Toxicity Profile of Electronic and Tobacco Cigarettes, Smokeless Tobacco and Nicotine Replacement Therapy Products: E-Liquids, Extracts and Collected Aerosols

    Directory of Open Access Journals (Sweden)

    Manoj Misra

    2014-10-01

    Full Text Available The use of electronic cigarettes (e-cigs continues to increase worldwide in parallel with accumulating information on their potential toxicity and safety. In this study, an in vitro battery of established assays was used to examine the cytotoxicity, mutagenicity, genotoxicity and inflammatory responses of certain commercial e-cigs and compared to tobacco burning cigarettes, smokeless tobacco (SLT products and a nicotine replacement therapy (NRT product. The toxicity evaluation was performed on e-liquids and pad-collected aerosols of e-cigs, pad-collected smoke condensates of tobacco cigarettes and extracts of SLT and NRT products. In all assays, exposures with e-cig liquids and collected aerosols, at the doses tested, showed no significant activity when compared to tobacco burning cigarettes. Results for the e-cigs, with and without nicotine in two evaluated flavor variants, were very similar in all assays, indicating that the presence of nicotine and flavors, at the levels tested, did not induce any cytotoxic, genotoxic or inflammatory effects. The present findings indicate that neither the e-cig liquids and collected aerosols, nor the extracts of the SLT and NRT products produce any meaningful toxic effects in four widely-applied in vitro test systems, in which the conventional cigarette smoke preparations, at comparable exposures, are markedly cytotoxic and genotoxic.

  7. Comparative in vitro toxicity profile of electronic and tobacco cigarettes, smokeless tobacco and nicotine replacement therapy products: e-liquids, extracts and collected aerosols.

    Science.gov (United States)

    Misra, Manoj; Leverette, Robert D; Cooper, Bethany T; Bennett, Melanee B; Brown, Steven E

    2014-10-30

    The use of electronic cigarettes (e-cigs) continues to increase worldwide in parallel with accumulating information on their potential toxicity and safety. In this study, an in vitro battery of established assays was used to examine the cytotoxicity, mutagenicity, genotoxicity and inflammatory responses of certain commercial e-cigs and compared to tobacco burning cigarettes, smokeless tobacco (SLT) products and a nicotine replacement therapy (NRT) product. The toxicity evaluation was performed on e-liquids and pad-collected aerosols of e-cigs, pad-collected smoke condensates of tobacco cigarettes and extracts of SLT and NRT products. In all assays, exposures with e-cig liquids and collected aerosols, at the doses tested, showed no significant activity when compared to tobacco burning cigarettes. Results for the e-cigs, with and without nicotine in two evaluated flavor variants, were very similar in all assays, indicating that the presence of nicotine and flavors, at the levels tested, did not induce any cytotoxic, genotoxic or inflammatory effects. The present findings indicate that neither the e-cig liquids and collected aerosols, nor the extracts of the SLT and NRT products produce any meaningful toxic effects in four widely-applied in vitro test systems, in which the conventional cigarette smoke preparations, at comparable exposures, are markedly cytotoxic and genotoxic.

  8. Modeling marrow damage from response data: Morphallaxis from radiation biology to benzene toxicity

    Energy Technology Data Exchange (ETDEWEB)

    Jones, T.D.; Morris, M.D.; Hasan, J.S.

    1995-12-01

    Consensus principles from radiation biology were used to describe a generic set of nonlinear, first-order differential equations for modeling of toxicity-induced compensatory cell kinetics in terms of sublethal injury, repair, direct killing, killing of cells with unrepaired sublethal injury, and repopulation. This cellular model was linked to a probit model of hematopoietic mortality that describes death from infection and/or hemorrhage between {approximately} 5 and 30 days. Mortality data from 27 experiments with 851 doseresponse groups, in which doses were protracted by rate and/or fractionation, were used to simultaneously estimate all rate constants by maximum-likelihood methods. Data used represented 18,940 test animals distributed according to: (mice, 12,827); (rats, 2,925); (sheep, 1,676); (swine, 829); (dogs, 479); and (burros, 204). Although a long-term, repopulating hematopoietic stem cell is ancestral to all lineages needed to restore normal homeostasis, the dose-response data from the protracted irradiations indicate clearly that the particular lineage that is ``critical`` to hematopoietic recovery does not resemble stem-like cells with regard to radiosensitivity and repopulation rates. Instead, the weakest link in the chain of hematopoiesis was found to have an intrinsic radioresistance equal to or greater than stromal cells and to repopulate at the same rates. Model validation has been achieved by predicting the LD{sub 50} and/or fractional group mortality in 38 protracted-dose experiments (rats and mice) that were not used in the fitting of model coefficients.

  9. Modeling marrow damage from response data: Morphallaxis from radiation biology to benzene toxicity

    International Nuclear Information System (INIS)

    Jones, T.D.; Morris, M.D.; Hasan, J.S.

    1995-01-01

    Consensus principles from radiation biology were used to describe a generic set of nonlinear, first-order differential equations for modeling of toxicity-induced compensatory cell kinetics in terms of sublethal injury, repair, direct killing, killing of cells with unrepaired sublethal injury, and repopulation. This cellular model was linked to a probit model of hematopoietic mortality that describes death from infection and/or hemorrhage between ∼ 5 and 30 days. Mortality data from 27 experiments with 851 doseresponse groups, in which doses were protracted by rate and/or fractionation, were used to simultaneously estimate all rate constants by maximum-likelihood methods. Data used represented 18,940 test animals distributed according to: (mice, 12,827); (rats, 2,925); (sheep, 1,676); (swine, 829); (dogs, 479); and (burros, 204). Although a long-term, repopulating hematopoietic stem cell is ancestral to all lineages needed to restore normal homeostasis, the dose-response data from the protracted irradiations indicate clearly that the particular lineage that is ''critical'' to hematopoietic recovery does not resemble stem-like cells with regard to radiosensitivity and repopulation rates. Instead, the weakest link in the chain of hematopoiesis was found to have an intrinsic radioresistance equal to or greater than stromal cells and to repopulate at the same rates. Model validation has been achieved by predicting the LD 50 and/or fractional group mortality in 38 protracted-dose experiments (rats and mice) that were not used in the fitting of model coefficients

  10. Modeling a Miniaturized Scanning Electron Microscope Focusing Column - Lessons Learned in Electron Optics Simulation

    Science.gov (United States)

    Loyd, Jody; Gregory, Don; Gaskin, Jessica

    2016-01-01

    This presentation discusses work done to assess the design of a focusing column in a miniaturized Scanning Electron Microscope (SEM) developed at the NASA Marshall Space Flight Center (MSFC) for use in-situ on the Moon-in particular for mineralogical analysis. The MSFC beam column design uses purely electrostatic fields for focusing, because of the severe constraints on mass and electrical power consumption imposed by the goals of lunar exploration and of spaceflight in general. The resolution of an SEM ultimately depends on the size of the focused spot of the scanning beam probe, for which the stated goal here is a diameter of 10 nanometers. Optical aberrations are the main challenge to this performance goal, because they blur the ideal geometrical optical image of the electron source, effectively widening the ideal spot size of the beam probe. In the present work the optical aberrations of the mini SEM focusing column were assessed using direct tracing of non-paraxial rays, as opposed to mathematical estimates of aberrations based on paraxial ray-traces. The geometrical ray-tracing employed here is completely analogous to ray-tracing as conventionally understood in the realm of photon optics, with the major difference being that in electron optics the lens is simply a smoothly varying electric field in vacuum, formed by precisely machined electrodes. Ray-tracing in this context, therefore, relies upon a model of the electrostatic field inside the focusing column to provide the mathematical description of the "lens" being traced. This work relied fundamentally on the boundary element method (BEM) for this electric field model. In carrying out this research the authors discovered that higher accuracy in the field model was essential if aberrations were to be reliably assessed using direct ray-tracing. This led to some work in testing alternative techniques for modeling the electrostatic field. Ultimately, the necessary accuracy was attained using a BEM

  11. Modeling Radiation Belt Electron Dynamics with the DREAM3D Diffusion Model

    Energy Technology Data Exchange (ETDEWEB)

    Tu, Weichao [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cunningham, Gregory S. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Chen, Yue [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Henderson, Michael G. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Morley, Steven K. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Reeves, Geoffrey D. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Blake, Bernard J. [The Aerospace Corporation, El Segundo, CA (United States); Baker, Daniel N. [Lab. for Atmospheric and Space Physics, Boulder, CO (United States); Spence, Harlan [Univ. of New Hampshire, Durham, NH (United States)

    2014-02-14

    The simulation results from our 3D diffusion model on the CRRES era suggest; our model captures the general variations of radiation belt electrons, including the dropouts and the enhancements; the overestimations inside the plasmapause can be improved by increasing the PA diffusion from hiss waves; and that better DLL and wave models are required.

  12. Accumulation dynamics and acute toxicity of silver nanoparticles to Daphnia magna and Lumbriculus variegatus: implications for metal modeling approaches.

    Science.gov (United States)

    Khan, Farhan R; Paul, Kai B; Dybowska, Agnieszka D; Valsami-Jones, Eugenia; Lead, Jamie R; Stone, Vicki; Fernandes, Teresa F

    2015-04-07

    Frameworks commonly used in trace metal ecotoxicology (e.g., biotic ligand model (BLM) and tissue residue approach (TRA)) are based on the established link between uptake, accumulation and toxicity, but similar relationships remain unverified for metal-containing nanoparticles (NPs). The present study aimed to (i) characterize the bioaccumulation dynamics of PVP-, PEG-, and citrate-AgNPs, in comparison to dissolved Ag, in Daphnia magna and Lumbriculus variegatus; and (ii) investigate whether parameters of bioavailability and accumulation predict acute toxicity. In both species, uptake rate constants for AgNPs were ∼ 2-10 times less than for dissolved Ag and showed significant rank order concordance with acute toxicity. Ag elimination by L. variegatus fitted a 1-compartment loss model, whereas elimination in D. magna was biphasic. The latter showed consistency with studies that reported daphnids ingesting NPs, whereas L. variegatus biodynamic parameters indicated that uptake and efflux were primarily determined by the bioavailability of dissolved Ag released by the AgNPs. Thus, principles of BLM and TRA frameworks are confounded by the feeding behavior of D. magna where the ingestion of AgNPs perturbs the relationship between tissue concentrations and acute toxicity, but such approaches are applicable when accumulation and acute toxicity are linked to dissolved concentrations. The uptake rate constant, as a parameter of bioavailability inclusive of all available pathways, could be a successful predictor of acute toxicity.

  13. Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio

    NARCIS (Netherlands)

    Zvinavashe, E.; Du, T.; Griff, T.; Berg, van den J.H.J.; Soffers, A.E.M.F.; Vervoort, J.J.M.; Murk, A.J.; Rietjens, I.

    2009-01-01

    Within the REACH regulatory framework in the EU, quantitative structure-activity relationships (QSAR) models are expected to help reduce the number of animals used for experimental testing. The objective of this study was to develop QSAR models to describe the acute toxicity of organothiophosphate

  14. Electronic Commerce Success Model: A Search for Multiple Criteria

    Directory of Open Access Journals (Sweden)

    Didi Achjari

    2004-01-01

    Full Text Available The current study attempts to develop and examine framework of e-commerce success. In order to obtain comprehensive and robust measures, the framework accomodates key factors that are identified in the literature concerning the success of electronic commerce. The structural model comprises of four exogenous variables (Internal Driver, Internal Impediment, External Driver and Exgternal Impediment and one endogenous variable (Electornic Commerce Success eith 24 observed variables. The study that was administered within large Australian companies using questionaire survey concluded that benefits for both internal organization and external parties from the use of e-commerce were the main factor tro predict perceived and/or expected success of electronic commerce.

  15. Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model.

    Science.gov (United States)

    Como, F; Carnesecchi, E; Volani, S; Dorne, J L; Richardson, J; Bassan, A; Pavan, M; Benfenati, E

    2017-01-01

    Ecological risk assessment of plant protection products (PPPs) requires an understanding of both the toxicity and the extent of exposure to assess risks for a range of taxa of ecological importance including target and non-target species. Non-target species such as honey bees (Apis mellifera), solitary bees and bumble bees are of utmost importance because of their vital ecological services as pollinators of wild plants and crops. To improve risk assessment of PPPs in bee species, computational models predicting the acute and chronic toxicity of a range of PPPs and contaminants can play a major role in providing structural and physico-chemical properties for the prioritisation of compounds of concern and future risk assessments. Over the last three decades, scientific advisory bodies and the research community have developed toxicological databases and quantitative structure-activity relationship (QSAR) models that are proving invaluable to predict toxicity using historical data and reduce animal testing. This paper describes the development and validation of a k-Nearest Neighbor (k-NN) model using in-house software for the prediction of acute contact toxicity of pesticides on honey bees. Acute contact toxicity data were collected from different sources for 256 pesticides, which were divided into training and test sets. The k-NN models were validated with good prediction, with an accuracy of 70% for all compounds and of 65% for highly toxic compounds, suggesting that they might reliably predict the toxicity of structurally diverse pesticides and could be used to screen and prioritise new pesticides. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Toxicity studies of six types of carbon nanoparticles in a chicken-embryo model

    DEFF Research Database (Denmark)

    Kurantowicz, Natalia; Sawosz, Ewa; Halik, Gabriela

    2017-01-01

    In the present study, the toxicity of six different types of carbon nanoparticles (CNPs) was investigated using a chicken-embryo model. Fertilized chicken eggs were divided into the following treatment groups: placebo, diamond NPs, graphite NPs, pristine graphene, small graphene oxide, large...... and the weight of the body and organs measured. The relative ratio of embryo survival decreased after treatment all treatments except diamond NPs. There was no correlation between the rate of survival and the ζ-potential or the surface charge of the CNPs in solution. Body and organ weight, red blood......-cell morphology, blood serum biochemical parameters, and oxidative damage in the liver did not differ among the groups. These results indicate that CNPs can remain in blood circulation without any major side effects, suggesting their potential applicability as vehicles for drug delivery or active compounds per se...

  17. Modeling radiation belt electron dynamics during GEM challenge intervals with the DREAM3D diffusion model

    Science.gov (United States)

    Tu, Weichao; Cunningham, G. S.; Chen, Y.; Henderson, M. G.; Camporeale, E.; Reeves, G. D.

    2013-10-01

    a response to the Geospace Environment Modeling (GEM) "Global Radiation Belt Modeling Challenge," a 3D diffusion model is used to simulate the radiation belt electron dynamics during two intervals of the Combined Release and Radiation Effects Satellite (CRRES) mission, 15 August to 15 October 1990 and 1 February to 31 July 1991. The 3D diffusion model, developed as part of the Dynamic Radiation Environment Assimilation Model (DREAM) project, includes radial, pitch angle, and momentum diffusion and mixed pitch angle-momentum diffusion, which are driven by dynamic wave databases from the statistical CRRES wave data, including plasmaspheric hiss, lower-band, and upper-band chorus. By comparing the DREAM3D model outputs to the CRRES electron phase space density (PSD) data, we find that, with a data-driven boundary condition at Lmax = 5.5, the electron enhancements can generally be explained by radial diffusion, though additional local heating from chorus waves is required. Because the PSD reductions are included in the boundary condition at Lmax = 5.5, our model captures the fast electron dropouts over a large L range, producing better model performance compared to previous published results. Plasmaspheric hiss produces electron losses inside the plasmasphere, but the model still sometimes overestimates the PSD there. Test simulations using reduced radial diffusion coefficients or increased pitch angle diffusion coefficients inside the plasmasphere suggest that better wave models and more realistic radial diffusion coefficients, both inside and outside the plasmasphere, are needed to improve the model performance. Statistically, the results show that, with the data-driven outer boundary condition, including radial diffusion and plasmaspheric hiss is sufficient to model the electrons during geomagnetically quiet times, but to best capture the radiation belt variations during active times, pitch angle and momentum diffusion from chorus waves are required.

  18. Electron reactions in model liquids and biological systems

    International Nuclear Information System (INIS)

    Bakale, G.; Gregg, E.C.

    1982-01-01

    Progress is reported in the following studies: (1) Field-dependent electron attachment; (2) Dependence of electron attachment rate on electron-acceptor dipole moment; (3) Electron attachment in i-octane/TMS mixtures; (4) Electron attachment/detachment equilibria; (5) Electron attachment to reversed micelles; (6) Electron attachment to chemical carcinogens; (7) Radiation-induced bacterial mutagenesis; and (8) Bacterial mutagenicity of nitrobenzene derivatives. 14 references

  19. Pretreatment with intravenous lipid emulsion reduces mortality from cocaine toxicity in a rat model.

    Science.gov (United States)

    Carreiro, Stephanie; Blum, Jared; Hack, Jason B

    2014-07-01

    We compare the effects of intravenous lipid emulsion and normal saline solution pretreatment on mortality and hemodynamic changes in a rat model of cocaine toxicity. We hypothesize that intravenous lipid emulsion will decrease mortality and hemodynamic changes caused by cocaine administration compared with saline solution. Twenty male Sprague-Dawley rats were sedated and randomized to receive intravenous lipid emulsion or normal saline solution, followed by a 10 mg/kg bolus of intravenous cocaine. Continuous monitoring included intra-arterial blood pressure, pulse rate and ECG tracing. Endpoints included a sustained undetectable mean arterial pressure (MAP) or return to baseline MAP for 5 minutes. The log-rank test was used to compare mortality. A mixed-effect repeated-measures ANOVA was used to estimate the effects of group (intravenous lipid emulsion versus saline solution), time, and survival on change in MAP, pulse rate, or pulse pressure. In the normal saline solution group, 7 of 10 animals died compared with 2 of 10 in the intravenous lipid emulsion group. The survival rate of 80% (95% confidence interval 55% to 100%) for the intravenous lipid emulsion rats and 30% (95% confidence interval 0.2% to 58%) for the normal saline solution group was statistically significant (P=.045). Intravenous lipid emulsion pretreatment decreased cocaine-induced cardiovascular collapse and blunted hypotensive effects compared with normal saline solution in this rat model of acute lethal cocaine intoxication. Intravenous lipid emulsion should be investigated further as a potential adjunct in the treatment of severe cocaine toxicity. Copyright © 2013 American College of Emergency Physicians. Published by Mosby, Inc. All rights reserved.

  20. Vitamin D3 attenuates oxidative stress and cognitive deficits in a model of toxic demyelination.

    Science.gov (United States)

    Tarbali, Sepideh; Khezri, Shiva

    2016-01-01

    Multiple sclerosis (MS) is a demyelinating disease. The prevalence of MS is highest where environmental supplies of vitamin D are low. Cognitive deficits have been observed in patients with MS. Oxidative damage may contribute to the formation of MS lesions. Considering the involvement of hippocampus in MS, an attempt is made in this study to investigate the effects of vitamin D3 on behavioral process and the oxidative status in the dorsal hippocampus (CA1 area) following the induction of experimental demyelination in rats. Animals were divided into six groups. animals received no surgery and treatment; saline group: animals received normal saline; sham group: animals received 150 μl sesame oil IP; vitamin D3 group: animals received 5 μg/kg vitamin D3 IP; lysophosphatidyl choline (LPC) group (toxic demyelination's model): animals received LPC by stereotaxic intra-hippocampal injection of 2 μl LPC in CA1 area; Vitamin D3- treated group: animals were treated with vitamin D3 at doses of 5 μg/kg IP for 7 and 21 days post lesion. The spatial memory, biochemical parameters including catalase (CAT) activities and lipid peroxidation levels were investigated. Animals in LPC group had more deficits in spatial memory than the control group in radial arm maze. Vitamin D3 significantly improved spatial memory compared to LPC group. Also, results indicated that vitamin D3 caused a decrease in lipid peroxidation levels and an increase in CAT activities. Current findings suggest that vitamin D3 may have a protective effect on cognitive deficits and oxidative stress in toxic demyelination's model.

  1. QSAR models for predicting the toxicity of piperidine derivatives against Aedes aegypti.

    Science.gov (United States)

    Doucet, J P; Papa, E; Doucet-Panaye, A; Devillers, J

    2017-06-01

    QSAR models are proposed for predicting the toxicity of 33 piperidine derivatives against Aedes aegypti. From 2D topological descriptors, calculated with the PaDEL software, ordinary least squares multilinear regression (OLS-MLR) treatment from the QSARINS software and machine learning and related approaches including linear and radial support vector machine (SVM), projection pursuit regression (PPR), radial basis function neural network (RBFNN), general regression neural network (GRNN) and k-nearest neighbours (k-NN), led to four-variable models. Their robustness and predictive ability were evaluated through both internal and external validation. Determination coefficients (r 2 ) greater than 0.85 on the training sets and 0.8 on the test sets were obtained with OLS-MLR and linear SVM. They slightly outperform PPR, radial SVM and RBFNN, whereas GRNN and k-NN showed lower performance. The easy availability of the involved structural descriptors and the simplicity of the MLR model make the corresponding model attractive at an exploratory level for proposing, from this limited dataset, guidelines in the design of new potentially active molecules.

  2. Modelling of electron transport and of sawtooth activity in tokamaks

    Energy Technology Data Exchange (ETDEWEB)

    Angioni, C

    2001-10-01

    Transport phenomena in tokamak plasmas strongly limit the particle and energy confinement and represent a crucial obstacle to controlled thermonuclear fusion. Within the vast framework of transport studies, three topics have been tackled in the present thesis: first, the computation of neoclassical transport coefficients for general axisymmetric equilibria and arbitrary collisionality regime; second, the analysis of the electron temperature behaviour and transport modelling of plasma discharges in the Tokamak a configuration Variable (TCV); third, the modelling and simulation of the sawtooth activity with different plasma heating conditions. The work dedicated to neoclassical theory has been undertaken in order to first analytically identify a set of equations suited for implementation in existing Fokker-Planck codes. Modifications of these codes enabled us to compute the neoclassical transport coefficients considering different realistic magnetic equilibrium configurations and covering a large range of variation of three key parameters: aspect ratio, collisionality, and effective charge number. A comparison of the numerical results with an analytical limit has permitted the identification of two expressions for the trapped particle fraction, capable of encapsulating the geometrical effects and thus enabling each transport coefficient to be fitted with a single analytical function. This has allowed us to provide simple analytical formulae for all the neoclassical transport coefficients valid for arbitrary aspect ratio and collisionality in general realistic geometry. This work is particularly useful for a correct evaluation of the neoclassical contribution in tokamak scenarios with large bootstrap cur- rent fraction, or improved confinement regimes with low anomalous transport and for the determination of the plasma current density profile, since the plasma conductivity is usually assumed neoclassical. These results have been included in the plasma transport code

  3. Predictive Modeling of Chemical Hazard by Integrating Numerical Descriptors of Chemical Structures and Short-term Toxicity Assay Data

    Science.gov (United States)

    Rusyn, Ivan; Sedykh, Alexander; Guyton, Kathryn Z.; Tropsha, Alexander

    2012-01-01

    Quantitative structure-activity relationship (QSAR) models are widely used for in silico prediction of in vivo toxicity of drug candidates or environmental chemicals, adding value to candidate selection in drug development or in a search for less hazardous and more sustainable alternatives for chemicals in commerce. The development of traditional QSAR models is enabled by numerical descriptors representing the inherent chemical properties that can be easily defined for any number of molecules; however, traditional QSAR models often have limited predictive power due to the lack of data and complexity of in vivo endpoints. Although it has been indeed difficult to obtain experimentally derived toxicity data on a large number of chemicals in the past, the results of quantitative in vitro screening of thousands of environmental chemicals in hundreds of experimental systems are now available and continue to accumulate. In addition, publicly accessible toxicogenomics data collected on hundreds of chemicals provide another dimension of molecular information that is potentially useful for predictive toxicity modeling. These new characteristics of molecular bioactivity arising from short-term biological assays, i.e., in vitro screening and/or in vivo toxicogenomics data can now be exploited in combination with chemical structural information to generate hybrid QSAR–like quantitative models to predict human toxicity and carcinogenicity. Using several case studies, we illustrate the benefits of a hybrid modeling approach, namely improvements in the accuracy of models, enhanced interpretation of the most predictive features, and expanded applicability domain for wider chemical space coverage. PMID:22387746

  4. Interaction patterns and toxicities of binary and ternary pesticide mixtures to Daphnia magna estimated by an accelerated failure time model.

    Science.gov (United States)

    Qiu, Xuchun; Tanoue, Wataru; Kawaguchi, Atsushi; Yanagawa, Takashi; Seki, Masanori; Shimasaki, Yohei; Honjo, Tsuneo; Oshima, Yuji

    2017-12-31

    Organisms in natural environments are often exposed to a broad variety of chemicals, and the multi-chemical mixtures exposure may produce significant toxic effects, even though the individual chemicals are present at concentrations below their no-observed-effect concentrations. This study represents the first attempt that uses the accelerated failure time (AFT) model to quantify the interaction and toxicity of multi-chemical mixtures in environmental toxicology. We firstly conducted the acute immobilization tests with Daphnia magna exposed to mixtures of diazinon (DZN), fenitrothion (MEP); and thiobencarb (TB) in single, binary, and ternary formulations, and then fitted the results to the AFT model. The 48-h EC 50 (concentration required to immobilize 50% of the daphnids at 48h) values for each pesticide obtained from the AFT model are within a factor of 2 of the corresponding values calculated from the single pesticide exposure tests, indicating the methodology is able to provide credible toxicity values. The AFT model revealed either significant synergistic (DZN and MEP; DZN and TB) or antagonistic (MEP and TB) interactions in binary mixtures, while the interaction pattern of ternary mixture depended on both the concentration levels and concentration ratios of pesticides. With a factor of 2, the AFT model accurately estimated the toxicities for 78% of binary mixture formulations that exhibited significant synergistic effects, and the toxicities for all the ternary formulations. Our results showed that the AFT model can provide a simple and efficient way to quantify the interactions between pesticides and to assess the toxicity of their mixtures. This ability may greatly facilitate the ecotoxicological risk assessment of exposure to multi-chemical mixtures. Copyright © 2017 Elsevier B.V. All rights reserved.

  5. Electron/muon specific two Higgs doublet model

    Energy Technology Data Exchange (ETDEWEB)

    Kajiyama, Yuji, E-mail: kajiyama-yuuji@akita-pref.ed.jp [Akita Highschool, Tegata-Nakadai 1, Akita, 010-0851 (Japan); Okada, Hiroshi, E-mail: hokada@kias.re.kr [School of Physics, KIAS, Seoul 130-722 (Korea, Republic of); Yagyu, Kei, E-mail: keiyagyu@ncu.edu.tw [Department of Physics, National Central University, Chungli, 32001, Taiwan, ROC (China)

    2014-10-15

    We discuss two Higgs doublet models with a softly-broken discrete S{sub 3} symmetry, where the mass matrix for charged-leptons is predicted as the diagonal form in the weak eigenbasis of lepton fields. Similarly to an introduction of Z{sub 2} symmetry, the tree level flavor changing neutral current can be forbidden by imposing the S{sub 3} symmetry to the model. Under the S{sub 3} symmetry, there are four types of Yukawa interactions depending on the S{sub 3} charge assignment to right-handed fermions. We find that extra Higgs bosons can be muon and electron specific in one of four types of the Yukawa interaction. This property does not appear in any other two Higgs doublet models with a softly-broken Z{sub 2} symmetry. We discuss the phenomenology of the muon and electron specific Higgs bosons at the Large Hadron Collider; namely we evaluate allowed parameter regions from the current Higgs boson search data and discovery potential of such a Higgs boson at the 14 TeV run.

  6. Modelling the Impact of Fractionation on Late Urinary Toxicity After Postprostatectomy Radiation Therapy

    Energy Technology Data Exchange (ETDEWEB)

    Fiorino, Claudio, E-mail: fiorino.claudio@hsr.it [Department of Medical Physics, San Raffaele Scientific Institute, Milan (Italy); Cozzarini, Cesare [Department of Radiotherapy, San Raffaele Scientific Institute, Milan (Italy); Rancati, Tiziana [Prostate Cancer Program, Fondazione Istituto di Ricovero e Cura a Carattere Scientifico Istituto Nazionale dei Tumori, Milan (Italy); Briganti, Alberto [Department of Urology, San Raffaele Scientific Institute, Milan (Italy); Cattaneo, Giovanni Mauro; Mangili, Paola [Department of Medical Physics, San Raffaele Scientific Institute, Milan (Italy); Di Muzio, Nadia Gisella [Department of Radiotherapy, San Raffaele Scientific Institute, Milan (Italy); Calandrino, Riccardo [Department of Medical Physics, San Raffaele Scientific Institute, Milan (Italy)

    2014-12-01

    Purpose: To fit urinary toxicity data of patients treated with postprostatectomy radiation therapy with the linear quadratic (LQ) model with/without introducing a time factor. Methods and Materials: Between 1993 and 2010, 1176 patients were treated with conventional fractionation (1.8 Gy per fraction, median 70.2 Gy, n=929) or hypofractionation (2.35-2.90 Gy per fraction, n=247). Data referred to 2004-2010 (when all schemes were in use, n=563; conventional fractionation: 316; hypofractionation: 247) were fitted as a logit function of biological equivalent dose (BED), according to the LQ model with/without including a time factor γ (fixing α/β = 5 Gy). The 3-year risks of severe urethral stenosis, incontinence, and hematuria were considered as endpoints. Best-fit parameters were derived, and the resulting BEDs were taken in multivariable backward logistic models, including relevant clinical variables, considering the whole population. Results: The 3-year incidences of severe stenosis, incontinence, and hematuria were, respectively, 6.6%, 4.8%, and 3.3% in the group treated in 2004-2010. The best-fitted α/β values were 0.81 Gy and 0.74 Gy for incontinence and hematuria, respectively, with the classic LQ formula. When fixing α/β = 5 Gy, best-fit values for γ were, respectively, 0.66 Gy/d and 0.85 Gy/d. Sensitivity analyses showed reasonable values for γ (0.6-1.0 Gy/d), with comparable goodness of fit for α/β values between 3.5 and 6.5 Gy. Likelihood ratio tests showed that the fits with/without including γ were equivalent. The resulting multivariable backward logistic models in the whole population included BED, pT4, and use of antihypertensives (area under the curve [AUC] = 0.72) for incontinence and BED, pT4, and year of surgery (AUC = 0.80) for hematuria. Stenosis data could not be fitted: a 4-variable model including only clinical factors (acute urinary toxicity, pT4, year of surgery, and use of antihypertensives) was suggested (AUC

  7. The electronic disability record: purpose, parameters, and model use case.

    Science.gov (United States)

    Tulu, Bengisu; Horan, Thomas A

    2009-01-01

    The active engagement of consumers is an important factor in achieving widespread success of health information systems. The disability community represents a major segment of the healthcare arena, with more than 50 million Americans experiencing some form of disability. In keeping with the "consumer-driven" approach to e-health systems, this paper considers the distinctive aspects of electronic and personal health record use by this segment of society. Drawing upon the information shared during two national policy forums on this topic, the authors present the concept of Electronic Disability Records (EDR). The authors outline the purpose and parameters of such records, with specific attention to its ability to organize health and financial data in a manner that can be used to expedite the disability determination process. In doing so, the authors discuss its interaction with Electronic Health Records (EHR) and Personal Health Records (PHR). The authors then draw upon these general parameters to outline a model use case for disability determination and discuss related implications for disability health management. The paper further reports on the subsequent considerations of these and related deliberations by the American Health Information Community (AHIC).

  8. Electronic Processes at Organic−Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices †

    KAUST Repository

    Beljonne, David

    2011-02-08

    We report on the recent progress achieved in modeling the electronic processes that take place at interfaces between π-conjugated materials in organic opto-electronic devices. First, we provide a critical overview of the current computational techniques used to assess the morphology of organic: organic heterojunctions; we highlight the compromises that are necessary to handle large systems and multiple time scales while preserving the atomistic details required for subsequent computations of the electronic and optical properties. We then review some recent theoretical advances in describing the ground-state electronic structure at heterojunctions between donor and acceptor materials and highlight the role played by charge-transfer and long-range polarization effects. Finally, we discuss the modeling of the excited-state electronic structure at organic:organic interfaces, which is a key aspect in the understanding of the dynamics of photoinduced electron-transfer processes. © 2010 American Chemical Society.

  9. Drosophila melanogaster Models of Metal-Related Human Diseases and Metal Toxicity.

    Science.gov (United States)

    Calap-Quintana, Pablo; González-Fernández, Javier; Sebastiá-Ortega, Noelia; Llorens, José Vicente; Moltó, María Dolores

    2017-07-06

    Iron, copper and zinc are transition metals essential for life because they are required in a multitude of biological processes. Organisms have evolved to acquire metals from nutrition and to maintain adequate levels of each metal to avoid damaging effects associated with its deficiency, excess or misplacement. Interestingly, the main components of metal homeostatic pathways are conserved, with many orthologues of the human metal-related genes having been identified and characterized in Drosophila melanogaster . Drosophila has gained appreciation as a useful model for studying human diseases, including those caused by mutations in pathways controlling cellular metal homeostasis. Flies have many advantages in the laboratory, such as a short life cycle, easy handling and inexpensive maintenance. Furthermore, they can be raised in a large number. In addition, flies are greatly appreciated because they offer a considerable number of genetic tools to address some of the unresolved questions concerning disease pathology, which in turn could contribute to our understanding of the metal metabolism and homeostasis. This review recapitulates the metabolism of the principal transition metals, namely iron, zinc and copper, in Drosophila and the utility of this organism as an experimental model to explore the role of metal dyshomeostasis in different human diseases. Finally, a summary of the contribution of Drosophila as a model for testing metal toxicity is provided.

  10. Comparing rankings of selected TRI organic chemicals for two environments using a level III fugacity model and toxicity

    International Nuclear Information System (INIS)

    Edwards, F.G.; Egemen, E.; Nirmalakhandan, N.

    1998-01-01

    The Toxics Release Inventory, TRI (USEPA, 1995) is a comprehensive listing of chemicals, mass released, source of releases, and other related information for chemicals which are released into the environment in the US. These chemicals are then ranked according to the mass released as a indication of their environmental impact. Industries have been encouraged to adopt production methods to decrease the release of chemicals which are ranked highly in the TRI. Clearly, this ranking of the chemicals based upon the mass released fails to take into account very important environmental aspects. The first and most obvious aspect is the wide range of toxicity's of the chemicals released. Numerous researchers have proposed systems to rank chemicals according to their toxicity. The second aspect, which a mass released based ranking does not take into account, is the fate and transport of each chemical within the environment. Cohen and Ryan (1985) and Mackay and Paterson (1991) have proposed models to evaluate the fate and transport of chemicals released into the environment. Some authors have incorporated the mass released and toxicity with some fate and transport aspects to rank the impact of released chemicals. But, due to the complexities of modeling the environment, the lack of published data on properties of chemicals, and the lack of information on the speciation of chemicals in complex systems, modeling the fate and transport of toxic chemicals in the environment remains difficult. To provide an indication of the need to rank chemicals according to their environmental impact instead of the mass released, the authors have utilized a subset of 45 organic chemicals from the TRI, modeled the fate and transport of the chemicals using a Level III fugacity model, and compared those equilibrium concentrations with toxicity data to yield a hazard value for each chemical

  11. Toxic volatile organic compounds in environmental tobacco smoke: Emission factors for modeling exposures of California populations

    Energy Technology Data Exchange (ETDEWEB)

    Daisey, J.M.; Mahanama, K.R.R.; Hodgson, A.T. [Lawrence Berkeley Lab., CA (United States)

    1994-10-01

    The primary objective of this study was to measure emission factors for selected toxic air contaminants in environmental tobacco smoke (ETS) using a room-sized environmental chamber. The emissions of 23 volatile organic compounds (VOCs), including, 1,3-butadiene, three aldehydes and two vapor-phase N-nitrosamines were determined for six commercial brands of cigarettes and reference cigarette 1R4F. The commercial brands were selected to represent 62.5% of the cigarettes smoked in California. For each brand, three cigarettes were machine smoked in the chamber. The experiments were conducted over four hours to investigate the effects of aging. Emission factors of the target compounds were also determined for sidestream smoke (SS). For almost all target compounds, the ETS emission factors were significantly higher than the corresponding SS values probably due to less favorable combustion conditions and wall losses in the SS apparatus. Where valid comparisons could be made, the ETS emission factors were generally in good agreement with the literature. Therefore, the ETS emission factors, rather than the SS values, are recommended for use in models to estimate population exposures from this source. The variabilities in the emission factors ({mu}g/cigarette) of the selected toxic air contaminants among brands, expressed as coefficients of variation, were 16 to 29%. Therefore, emissions among brands were Generally similar. Differences among brands were related to the smoked lengths of the cigarettes and the masses of consumed tobacco. Mentholation and whether a cigarette was classified as light or regular did not significantly affect emissions. Aging was determined not to be a significant factor for the target compounds. There were, however, deposition losses of the less volatile compounds to chamber surfaces.

  12. Toxicity studies of six types of carbon nanoparticles in a chicken-embryo model

    Directory of Open Access Journals (Sweden)

    Kurantowicz N

    2017-04-01

    Full Text Available Natalia Kurantowicz,1 Ewa Sawosz,1 Gabriela Halik,1 Barbara Strojny,1 Anna Hotowy,1 Marta Grodzik,1 Radosław Piast,2 Wanvimol Pasanphan,3 André Chwalibog4 1Department of Animal Nutrition and Biotechnology, Warsaw University of Life Sciences, 2Faculty of Chemistry, Warsaw University, Warsaw, Poland; 3Department of Materials Science, Faculty of Science, Kasetsart University, Bangkok, Thailand; 4Department of Veterinary Clinical and Animal Sciences, University of Copenhagen, Copenhagen, Denmark Abstract: In the present study, the toxicity of six different types of carbon nanoparticles (CNPs was investigated using a chicken-embryo model. Fertilized chicken eggs were divided into the following treatment groups: placebo, diamond NPs, graphite NPs, pristine graphene, small graphene oxide, large graphene oxide, and reduced graphene oxide. Experimental solutions at a concentration of 500 µg/mL were administrated into the egg albumin. Gross pathology and the rate of survival were examined after 5, 10, 15, and 20 days of incubation. After 20 days of incubation, blood samples were collected and the weight of the body and organs measured. The relative ratio of embryo survival decreased after treatment all treatments except diamond NPs. There was no correlation between the rate of survival and the ζ-potential or the surface charge of the CNPs in solution. Body and organ weight, red blood-cell morphology, blood serum biochemical parameters, and oxidative damage in the liver did not differ among the groups. These results indicate that CNPs can remain in blood circulation without any major side effects, suggesting their potential applicability as vehicles for drug delivery or active compounds per se. However, there is a need for further investigation of their properties, which vary depending on production methods and surface functionalization. Keywords: nanoparticles, diamond, graphite, graphene, toxicity, red blood cells, oxidative stress, surface charge

  13. Intramuscular Cobinamide Sulfite in a Rabbit Model of Sub-Lethal Cyanide Toxicity

    Science.gov (United States)

    Brenner, Matthew; Kim, Jae G.; Mahon, Sari B.; Lee, Jangwoen; Kreuter, Kelly A.; Blackledge, William; Mukai, David; Patterson, Steve; Mohammad, Othman; Sharma, Vijay S.; Boss, Gerry R.

    2009-01-01

    Objective To determine the ability of an intramuscular cobinamide sulfite injection to rapidly reverse the physiologic effects of cyanide toxicity. Background Exposure to cyanide in fires and industrial exposures and intentional cyanide poisoning by terrorists leading to mass casualties is an ongoing threat. Current treatments for cyanide poisoning must be administered intravenously, and no rapid treatment methods are available for mass casualty cyanide exposures. Cobinamide is a cobalamin (vitamin B12) analog with an extraordinarily high affinity for cyanide that is more water-soluble than cobalamin. We investigated the use of intramuscular cobinamide sulfite to reverse cyanide toxicity induced physiologic changes in a sublethal cyanide exposure animal model. Methods New Zealand white rabbits were given 10 mg sodium cyanide intravenously over 60 minutes. Quantitative diffuse optical spectroscopy and continuous wave near infrared spectroscopy monitoring of tissue oxy- and deoxyhemoglobin concentrations were performed concurrently with blood cyanide level measurements and cobinamide levels. Immediately after completion of the cyanide infusion, the rabbits were injected intramuscularly with cobinamide sulfite (n=6) or inactive vehicle (controls, n=5). Results Intramuscular administration led to rapid mobilization of cobinamide and was extremely effective at reversing the physiologic effects of cyanide on oxyhemoglobin and deoxyhemoglobin extraction. Recovery time to 63% of their baseline values in the central nervous system was in a mean of 1032 minutes in the control group and 9 minutes in the cobinamide group with a difference of 1023 minutes (95% confidence interval [CI] 116, 1874 minutes). In muscle tissue, recovery times were 76 and 24 minutes with a difference of 52 minutes (95% CI 7, 98min). Red blood cell cyanide levels returned towards normal significantly faster in cobinamide sulfite-treated animals than in control animals. Conclusions Intramuscular

  14. Efficacious rat model displays non-toxic effect with Korean beechwood creosote: a possible antibiotic substitute

    Science.gov (United States)

    Quynh, Anh Nguyen Thai; Sharma, Neelesh; Cho, Kwang Keun; Yeo, Tae Jong; Kim, Ki Beom; Jeong, Chul Yon; Min, Tae Sun; Young, Kim Jae; Kim, Jin Nam; Jeong, Dong-Kee

    2014-01-01

    Wood creosote, an herbal anti-diarrheal and a mixture of major volatile compounds, was tested for its non-toxicological effects, using a rat model, with the objective to use the creosote as an antibiotic substitute. A total of 30 Sprague-Dawley rats were studied to form five groups with 6 rats each. Korea beechwood creosote was supplemented into three test groups with 0.03 g/kg, 0.07 g/kg and 0.1 g/kg body weight/day without antibiotic support, along with a positive control of Apramycin sulphate (at 0.5% of the daily feed) and a negative control. Korean beechwood creosote supplementation showed no negative effect on the body weight gain in comparison to the negative and the positive control groups and the feed conversion ratio was also comparable with that of the control groups. The clinical pathology parameters studied were also under the umbrella of normal range, including liver specific enzymes, blood glucose, total protein, blood urea nitrogen (BUN), which indicated no toxic effect of creosote at the given doses. The non-hepatotoxic effect was also confirmed using hepatic damage specific molecular markers like Tim-p1, Tim-p2 and Tgf-β1. The results suggested that Korean beechwood may be used as antibiotic substitute in weanling pigs feed without any toxic effect on the body. Although the antimicrobial properties of creosote were not absolutely similar to those of apramycin sulphate, they were comparable. PMID:26019530

  15. Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

    International Nuclear Information System (INIS)

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; Ji, Wei

    2015-01-01

    Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections

  16. Reliable modeling of the electronic spectra of realistic uranium complexes

    Science.gov (United States)

    Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol; de Jong, Wibe A.; Visscher, Lucas

    2013-07-01

    We present an EOMCCSD (equation of motion coupled cluster with singles and doubles) study of excited states of the small [UO2]2+ and [UO2]+ model systems as well as the larger UVIO2(saldien) complex. In addition, the triples contribution within the EOMCCSDT and CR-EOMCCSD(T) (completely renormalized EOMCCSD with non-iterative triples) approaches for the [UO2]2+ and [UO2]+ systems as well as the active-space variant of the CR-EOMCCSD(T) method—CR-EOMCCSd(t)—for the UVIO2(saldien) molecule are investigated. The coupled cluster data were employed as benchmark to choose the "best" appropriate exchange-correlation functional for subsequent time-dependent density functional (TD-DFT) studies on the transition energies for closed-shell species. Furthermore, the influence of the saldien ligands on the electronic structure and excitation energies of the [UO2]+ molecule is discussed. The electronic excitations as well as their oscillator dipole strengths modeled with TD-DFT approach using the CAM-B3LYP exchange-correlation functional for the [UVO2(saldien)]- with explicit inclusion of two dimethyl sulfoxide molecules are in good agreement with the experimental data of Takao et al. [Inorg. Chem. 49, 2349 (2010), 10.1021/ic902225f].

  17. Modeling Blazar Spectra by Solving an Electron Transport Equation

    Science.gov (United States)

    Lewis, Tiffany; Finke, Justin; Becker, Peter A.

    2018-01-01

    Blazars are luminous active galaxies across the entire electromagnetic spectrum, but the spectral formation mechanisms, especially the particle acceleration, in these sources are not well understood. We develop a new theoretical model for simulating blazar spectra using a self-consistent electron number distribution. Specifically, we solve the particle transport equation considering shock acceleration, adiabatic expansion, stochastic acceleration due to MHD waves, Bohm diffusive particle escape, synchrotron radiation, and Compton radiation, where we implement the full Compton cross-section for seed photons from the accretion disk, the dust torus, and 26 individual broad lines. We used a modified Runge-Kutta method to solve the 2nd order equation, including development of a new mathematical method for normalizing stiff steady-state ordinary differential equations. We show that our self-consistent, transport-based blazar model can qualitatively fit the IR through Fermi g-ray data for 3C 279, with a single-zone, leptonic configuration. We use the solution for the electron distribution to calculate multi-wavelength SED spectra for 3C 279. We calculate the particle and magnetic field energy densities, which suggest that the emitting region is not always in equipartition (a common assumption), but sometimes matter dominated. The stratified broad line region (based on ratios in quasar reverberation mapping, and thus adding no free parameters) improves our estimate of the location of the emitting region, increasing it by ~5x. Our model provides a novel view into the physics at play in blazar jets, especially the relative strength of the shock and stochastic acceleration, where our model is well suited to distinguish between these processes, and we find that the latter tends to dominate.

  18. A Landau fluid model for dissipative trapped electron modes

    International Nuclear Information System (INIS)

    Hedrick, C.L.; Leboeuf, J.N.; Sidikman, K.L.

    1995-09-01

    A Landau fluid model for dissipative trapped electron modes is developed which focuses on an improved description of the ion dynamics. The model is simple enough to allow nonlinear calculations with many harmonics for the times necessary to reach saturation. The model is motivated by a discussion that starts with the gyro-kinetic equation and emphasizes the importance of simultaneously including particular features of magnetic drift resonance, shear, and Landau effects. To ensure that these features are simultaneously incorporated in a Landau fluid model with only two evolution equations, a new approach to determining the closure coefficients is employed. The effect of this technique is to reduce the matching of fluid and kinetic responses to a single variable, rather than two, and to allow focusing on essential features of the fluctuations in question, rather than features that are only important for other types of fluctuations. Radially resolved nonlinear calculations of this model, advanced in time to reach saturation, are presented to partially illustrate its intended use. These calculations have a large number of poloidal and toroidal harmonics to represent the nonlinear dynamics in a converged steady state which includes cascading of energy to both short and long wavelengths

  19. Comparative hazard analysis and toxicological modeling of diverse nanomaterials using the embryonic zebrafish (EZ) metric of toxicity

    Energy Technology Data Exchange (ETDEWEB)

    Harper, Bryan [Oregon State University (United States); Thomas, Dennis; Chikkagoudar, Satish; Baker, Nathan [Pacific Northwest National Laboratory (United States); Tang, Kaizhi [Intelligent Automation, Inc. (United States); Heredia-Langner, Alejandro [Pacific Northwest National Laboratory (United States); Lins, Roberto [CPqAM, Oswaldo Cruz Foundation, FIOCRUZ-PE (Brazil); Harper, Stacey, E-mail: stacey.harper@oregonstate.edu [Oregon State University (United States)

    2015-06-15

    The integration of rapid assays, large datasets, informatics, and modeling can overcome current barriers in understanding nanomaterial structure–toxicity relationships by providing a weight-of-the-evidence mechanism to generate hazard rankings for nanomaterials. Here, we present the use of a rapid, low-cost assay to perform screening-level toxicity evaluations of nanomaterials in vivo. Calculated EZ Metric scores, a combined measure of morbidity and mortality in developing embryonic zebrafish, were established at realistic exposure levels and used to develop a hazard ranking of diverse nanomaterial toxicity. Hazard ranking and clustering analysis of 68 diverse nanomaterials revealed distinct patterns of toxicity related to both the core composition and outermost surface chemistry of nanomaterials. The resulting clusters guided the development of a surface chemistry-based model of gold nanoparticle toxicity. Our findings suggest that risk assessments based on the size and core composition of nanomaterials alone may be wholly inappropriate, especially when considering complex engineered nanomaterials. Research should continue to focus on methodologies for determining nanomaterial hazard based on multiple sub-lethal responses following realistic, low-dose exposures, thus increasing the availability of quantitative measures of nanomaterial hazard to support the development of nanoparticle structure–activity relationships.

  20. Toxicity Estimation Software Tool (TEST)

    Science.gov (United States)

    The Toxicity Estimation Software Tool (TEST) was developed to allow users to easily estimate the toxicity of chemicals using Quantitative Structure Activity Relationships (QSARs) methodologies. QSARs are mathematical models used to predict measures of toxicity from the physical c...

  1. Nonresonant Double Hopf Bifurcation in Toxic Phytoplankton-Zooplankton Model with Delay

    Science.gov (United States)

    Yuan, Rui; Jiang, Weihua; Wang, Yong

    This paper investigates a toxic phytoplankton-zooplankton model with Michaelis-Menten type phytoplankton harvesting. The model has rich dynamical behaviors. It undergoes transcritical, saddle-node, fold, Hopf, fold-Hopf and double Hopf bifurcation, when the parameters change and go through some of the critical values, the dynamical properties of the system will change also, such as the stability, equilibrium points and the periodic orbit. We first study the stability of the equilibria, and analyze the critical conditions for the above bifurcations at each equilibrium. In addition, the stability and direction of local Hopf bifurcations, and the completion bifurcation set by calculating the universal unfoldings near the double Hopf bifurcation point are given by the normal form theory and center manifold theorem. We obtained that the stable coexistent equilibrium point and stable periodic orbit alternate regularly when the digestion time delay is within some finite value. That is, we derived the pattern for the occurrence, and disappearance of a stable periodic orbit. Furthermore, we calculated the approximation expression of the critical bifurcation curve using the digestion time delay and the harvesting rate as parameters, and determined a large range in terms of the harvesting rate for the phytoplankton and zooplankton to coexist in a long term.

  2. Prediction of paraquat exposure and toxicity in clinically ill poisoned patients: a model based approach.

    Science.gov (United States)

    Wunnapuk, Klintean; Mohammed, Fahim; Gawarammana, Indika; Liu, Xin; Verbeeck, Roger K; Buckley, Nicholas A; Roberts, Michael S; Musuamba, Flora T

    2014-10-01

    Paraquat poisoning is a medical problem in many parts of Asia and the Pacific. The mortality rate is extremely high as there is no effective treatment. We analyzed data collected during an ongoing cohort study on self-poisoning and from a randomized controlled trial assessing the efficacy of immunosuppressive therapy in hospitalized paraquat-intoxicated patients. The aim of this analysis was to characterize the toxicokinetics and toxicodynamics of paraquat in this population. A non-linear mixed effects approach was used to perform a toxicokinetic/toxicodynamic population analysis in a cohort of 78 patients. The paraquat plasma concentrations were best fitted by a two compartment toxicokinetic structural model with first order absorption and first order elimination. Changes in renal function were used for the assessment of paraquat toxicodynamics. The estimates of toxicokinetic parameters for the apparent clearance, the apparent volume of distribution and elimination half-life were 1.17 l h(-1) , 2.4 l kg(-1) and 87 h, respectively. Renal function, namely creatinine clearance, was the most significant covariate to explain between patient variability in paraquat clearance.This model suggested that a reduction in paraquat clearance occurred within 24 to 48 h after poison ingestion, and afterwards the clearance was constant over time. The model estimated that a paraquat concentration of 429 μg l(-1) caused 50% of maximum renal toxicity. The immunosuppressive therapy tested during this study was associated with only 8% improvement of renal function. The developed models may be useful as prognostic tools to predict patient outcome based on patient characteristics on admission and to assess drug effectiveness during antidote drug development. © 2014 The British Pharmacological Society.

  3. Precision-cut intestinal slices as an in vitro model to predict NSAID induced intestinal toxicity

    NARCIS (Netherlands)

    Niu, Xiaoyu; van der Bijl, Henk; Groothuis, Geny; de Graaf, Inge

    2013-01-01

    Non-steroidal anti-inflammatory drugs (NSAIDs) are associated with high prevalence of gastro-intestinal side-effects. In vivo studies suggest that uncoupling of oxidative phosphorylation is an important cause of the toxicity and that the toxicity is aggravated by enterohepatic circulation.

  4. Interspecies Correlation Estimation (ICE) models predict supplemental toxicity data for SSDs

    Science.gov (United States)

    Species sensitivity distributions (SSD) require a large number of toxicity values for a diversity of taxa to define a hazard level protective of multiple species. For most chemicals, measured toxicity data are limited to a few standard test species that are unlikely to adequately...

  5. Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships (MCBIOS)

    Science.gov (United States)

    Comparative Analysis of Predictive Models for Liver Toxicity Using ToxCast Assays and Quantitative Structure-Activity Relationships Jie Liu1,2, Richard Judson1, Matthew T. Martin1, Huixiao Hong3, Imran Shah1 1National Center for Computational Toxicology (NCCT), US EPA, RTP, NC...

  6. Development and Application of In Vitro Models for Screening Drugs and Environmental Chemicals that Predict Toxicity in Animals and Humans

    Science.gov (United States)

    Development and Application of In Vitro Models for Screening Drugs and Environmental Chemicals that Predict Toxicity in Animals and Humans (Presented by James McKim, Ph.D., DABT, Founder and Chief Science Officer, CeeTox) (5/25/2012)

  7. Investigating copper toxicity in the tropical fish cardinal tetra (Paracheirodon axelrodi) in natural Amazonian waters: Measurements, modeling, and reality.

    Science.gov (United States)

    Crémazy, Anne; Wood, Chris M; Smith, D Scott; Ferreira, Márcio S; Johannsson, Ora E; Giacomin, Marina; Val, Adalberto L

    2016-11-01

    Copper at high concentrations is an ionoregulatory toxicant in fish and its toxicity is known to be strongly modulated by the water chemistry. The toxicity of Cu to the tropical fish cardinal tetra (Paracheirodon axelrodi) was investigated in waters from two major rivers of the Amazon watershed: the Rio Negro (filtered Acute 96-h mortality, Cu bioaccumulation and net flux rates of Na + , Cl - , K + and total ammonia were determined in P. axelrodi exposed in each water. Copper speciation in each water was determined by two thermodynamic models and by potentiometry, and its toxicity was predicted based on the biotic ligand model (BLM) framework. Our results indicate that high Na + loss is the main mode of toxic action of Cu in P. axelrodi, in accordance with general theory. Cardinal tetra showed a particularly high ability to tolerate Cu and to maintain Na + balance, similar to the ability of this and other endemic Rio Negro species to tolerate low pH and ion-poor conditions. Cu toxicity was lower in Rio Negro than in the other two waters tested, and the free [Cu 2+ ] at the LC50, as determined by any of the three speciation methods tested, was approximately 10-fold higher. This variation could not be captured by a realistic set of BLM parameters. At least in part, this observation may be due to gill physiological alterations induced by the abundant dissolved organic matter of the Rio Negro. The implication of this observation is that, for metals risk assessment in tropical waters, similar to the Rio Negro, care must be used in applying BLM models developed using temperate DOC and temperate species. Copyright © 2016. Published by Elsevier B.V.

  8. Toxicity of the main electronic cigarette components, propylene glycol, glycerin, and nicotine, in Sprague-Dawley rats in a 90-day OECD inhalation study complemented by molecular endpoints.

    Science.gov (United States)

    Phillips, Blaine; Titz, Bjoern; Kogel, Ulrike; Sharma, Danilal; Leroy, Patrice; Xiang, Yang; Vuillaume, Grégory; Lebrun, Stefan; Sciuscio, Davide; Ho, Jenny; Nury, Catherine; Guedj, Emmanuel; Elamin, Ashraf; Esposito, Marco; Krishnan, Subash; Schlage, Walter K; Veljkovic, Emilija; Ivanov, Nikolai V; Martin, Florian; Peitsch, Manuel C; Hoeng, Julia; Vanscheeuwijck, Patrick

    2017-11-01

    While the toxicity of the main constituents of electronic cigarette (ECIG) liquids, nicotine, propylene glycol (PG), and vegetable glycerin (VG), has been assessed individually in separate studies, limited data on the inhalation toxicity of them is available when in mixtures. In this 90-day subchronic inhalation study, Sprague-Dawley rats were nose-only exposed to filtered air, nebulized vehicle (saline), or three concentrations of PG/VG mixtures, with and without nicotine. Standard toxicological endpoints were complemented by molecular analyses using transcriptomics, proteomics, and lipidomics. Compared with vehicle exposure, the PG/VG aerosols showed only very limited biological effects with no signs of toxicity. Addition of nicotine to the PG/VG aerosols resulted in effects in line with nicotine effects observed in previous studies, including up-regulation of xenobiotic enzymes (Cyp1a1/Fmo3) in the lung and metabolic effects, such as reduced serum lipid concentrations and expression changes of hepatic metabolic enzymes. No toxicologically relevant effects of PG/VG aerosols (up to 1.520  mg PG/L + 1.890 mg VG/L) were observed, and no adverse effects for PG/VG/nicotine were observed up to 438/544/6.6 mg/kg/day. This study demonstrates how complementary systems toxicology analyses can reveal, even in the absence of observable adverse effects, subtoxic and adaptive responses to pharmacologically active compounds such as nicotine. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

  9. Modeling skin collimation using the electron pencil beam redefinition algorithm.

    Science.gov (United States)

    Chi, Pai-Chun M; Hogstrom, Kenneth R; Starkschall, George; Antolak, John A; Boyd, Robert A

    2005-11-01

    Skin collimation is an important tool for electron beam therapy that is used to minimize the penumbra when treating near critical structures, at extended treatment distances, with bolus, or using arc therapy. It is usually made of lead or lead alloy material that conforms to and is placed on patient surface. Presently, commercially available treatment-planning systems lack the ability to model skin collimation and to accurately calculate dose in its presence. The purpose of the present work was to evaluate the use of the pencil beam redefinition algorithm (PBRA) in calculating dose in the presence of skin collimation. Skin collimation was incorporated into the PBRA by terminating the transport of electrons once they enter the skin collimator. Both fixed- and arced-beam dose calculations for arced-beam geometries were evaluated by comparing them with measured dose distributions for 10- and 15-MeV beams. Fixed-beam dose distributions were measured in water at 88-cm source-to-surface distance with an air gap of 32 cm. The 6 x 20-cm2 field (dimensions projected to isocenter) had a 10-mm thick lead collimator placed on the surface of the water with its edge 5 cm inside the field's edge located at +10 cm. Arced-beam dose distributions were measured in a 13.5-cm radius polystyrene circular phantom. The beam was arced 90 degrees (-45 degrees to +45 degrees), and 10-mm thick lead collimation was placed at +/- 30 degrees. For the fixed beam at 10 MeV, the PBRA- calculated dose agreed with measured dose to within 2.0-mm distance to agreement (DTA) in the regions of high-dose gradient and 2.0% in regions of low dose gradient. At 15 MeV, the PBRA agreed to within a 2.0-mm DTA in the regions of high-dose gradient; however, the PBRA underestimated the dose by as much as 5.3% over small regions at depths less than 2 cm because it did not model electrons scattered from the edge of the skin collimation. For arced beams at 10 MeV, the agreement was 1-mm DTA in the high-dose gradient

  10. Prediction of acute toxicity of cadmium and lead to zebrafish larvae by using a refined toxicokinetic-toxicodynamic model

    International Nuclear Information System (INIS)

    Gao, Yongfei; Feng, Jianfeng; Zhu, Lin

    2015-01-01

    Highlights: • We developed a BLM-aided TK-TD model that considers the effects of H + . • The time-course metal concentration in larvae was well described by the TK model. • The time-course survival of zebrafish larvae was well simulated by the TD model. - Abstract: The biotic ligand model (BLM) and the toxicokinetic-toxicodynamic (TK-TD) model are essential in predicting the acute toxicity of metals in various species and exposure conditions; however, these models are usually separately utilized. In this study, a mechanistic TK-TD model was developed to predict the acute toxicity of 10 −6 M Cd and 10 −6 M Pb to zebrafish (Danio rerio) larvae. The novel approach links the BLM with relevant TK processes to simulate the bioaccumulation processes of Cd or Pb as a function of the maximum uptake rate of each metal, the affinity constants, and the concentrations of free metal ions and H + in test solutions. Results showed that the refined TK-TD model can accurately predict the accumulation and acute toxicity of Cd and Pb to zebrafish larvae at pH 5.5, 6.5, and 7.0.

  11. Prediction of acute toxicity of cadmium and lead to zebrafish larvae by using a refined toxicokinetic-toxicodynamic model

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Yongfei; Feng, Jianfeng, E-mail: fengjf@nankai.edu.cn; Zhu, Lin, E-mail: zhulin@nankai.edu.cn

    2015-12-15

    Highlights: • We developed a BLM-aided TK-TD model that considers the effects of H{sup +}. • The time-course metal concentration in larvae was well described by the TK model. • The time-course survival of zebrafish larvae was well simulated by the TD model. - Abstract: The biotic ligand model (BLM) and the toxicokinetic-toxicodynamic (TK-TD) model are essential in predicting the acute toxicity of metals in various species and exposure conditions; however, these models are usually separately utilized. In this study, a mechanistic TK-TD model was developed to predict the acute toxicity of 10{sup −6} M Cd and 10{sup −6} M Pb to zebrafish (Danio rerio) larvae. The novel approach links the BLM with relevant TK processes to simulate the bioaccumulation processes of Cd or Pb as a function of the maximum uptake rate of each metal, the affinity constants, and the concentrations of free metal ions and H{sup +} in test solutions. Results showed that the refined TK-TD model can accurately predict the accumulation and acute toxicity of Cd and Pb to zebrafish larvae at pH 5.5, 6.5, and 7.0.

  12. Electronic microscopy evidence for mitochondria as targets for Cd/Se/Te-based quantum dot 705 toxicity in vivo

    Directory of Open Access Journals (Sweden)

    Chia-Hua Lin

    2012-07-01

    Full Text Available The safety of quantum dots (QDs 705 was evaluated in this study. Mice were treated with QD705 (intravenous at a single dose of (40 pmol for 4, 12, 16, and 24 weeks. Effects of QD705 on kidneys were examined. While there was a lack of histopathology, reduction in renal functions was detected at 16 weeks. Electron microscopic examination revealed alterations in proximal convoluted tubule (PCT cell mitochondria at even much earlier time, including disorientation and reduction of mitochondrial number (early change, mitochondrial swelling, and later compensatory mitochondrial hypertrophy (enlargement mitochondria: giant mitochondria with hyperplastic inner cristae as well as mitochondrial hyperplasia (increase in mitochondrial biogenesis and numbers were observed. Such changes probably represent compensatory attempts of the mitochondria for functional loss or reduction of mitochondria in QD705 treated animals. Moreover, degeneration of mitochondria (myelin-figure and cytoplasmic membranous body formation and degradation of cytoplasmic materials (isolated cytoplasmic pockets of degenerated materials and focal cytoplasmic degradation also occurred in later time points (16–24 weeks. Such mitochondrial changes were not identical with those induced by pure cadmium. Taken together, we suggest that mitochondria appeared to be the target of QD705 toxicity and specific mitochondrial markers may be useful parameters for toxicity assessments of QDs or other metal-based nanomaterials.

  13. Noninvasive monitoring of treatment response in a rabbit cyanide toxicity model reveals differences in brain and muscle metabolism

    Science.gov (United States)

    Kim, Jae G.; Lee, Jangwoen; Mahon, Sari B.; Mukai, David; Patterson, Steven E.; Boss, Gerry R.; Tromberg, Bruce J.; Brenner, Matthew

    2012-10-01

    Noninvasive near infrared spectroscopy measurements were performed to monitor cyanide (CN) poisoning and recovery in the brain region and in foreleg muscle simultaneously, and the effects of a novel CN antidote, sulfanegen sodium, on tissue hemoglobin oxygenation changes were compared using a sub-lethal rabbit model. The results demonstrated that the brain region is more susceptible to CN poisoning and slower in endogenous CN detoxification following exposure than peripheral muscles. However, sulfanegen sodium rapidly reversed CN toxicity, with brain region effects reversing more quickly than muscle. In vivo monitoring of multiple organs may provide important clinical information regarding the extent of CN toxicity and subsequent recovery, and facilitate antidote drug development.

  14. Modeling of the response under radiation of electronic dosemeters

    International Nuclear Information System (INIS)

    Menard, S.

    2003-01-01

    The simulation with with calculation codes the interactions and the transport of primary and secondary radiations in the detectors allows to reduce the number of developed prototypes and the number of experiments under radiation. The simulation makes possible the determination of the response of the instrument for exposure configurations more extended that these ones of references radiations produced in laboratories. The M.C.N.P.X. allows to transport, over the photons, electrons and neutrons, the charged particles heavier than the electrons and to simulate the radiation - matter interactions for a certain number of particles. The present paper aims to present the interest of the use of the M.C.N.P.X. code in the study, research and evaluation phases of the instrumentation necessary to the dosimetry monitoring. To do that the presentation gives the results of the modeling of a prototype of a equivalent tissue proportional counter (C.P.E.T.) and of the C.R.A.M.A.L. ( radiation protection apparatus marketed by the Eurisys Mesures society). (N.C.)

  15. A Model of Electron-Positron Pair Formation

    Directory of Open Access Journals (Sweden)

    Lehnert B.

    2008-01-01

    Full Text Available The elementary electron-positron pair formation process is consideredin terms of a revised quantum electrodynamic theory, with specialattention to the conservation of energy, spin, and electric charge.The theory leads to a wave-packet photon model of narrow line widthand needle-radiation properties, not being available from conventionalquantum electrodynamics which is based on Maxwell's equations. Themodel appears to be consistent with the observed pair productionprocess, in which the created electron and positron form two raysthat start within a very small region and have original directionsalong the path of the incoming photon. Conservation of angular momentum requires the photon to possess a spin, as given by the present theory but not by the conventional one. The nonzero electric field divergence further gives rise to a local intrinsic electric charge density within the photon body, whereas there is a vanishing total charge of the latter. This may explain the observed fact that the photon decays on account of the impact from an external electric field. Such a behaviour should not become possible for a photon having zero local electric charge density.

  16. A proposed model of e-trust for electronic banking

    Directory of Open Access Journals (Sweden)

    Neda Yousefi

    2015-11-01

    Full Text Available Customer’s trust is the most important and one of the key factors of success in e-commerce. However, trust is the essential aspects of e-banking adoption and the main element for building long-term relationships with the bank's customers. So the purpose of this research is to investigate the factors influencing on customer′s trust in e-banking services and prioritize them. Therefore, designed questionnaire was distributed among 177 electronic service customers in number of banks in the city of Karaj, Iran. Likert quintuplet scales were used to measure the variables. After collecting the questionnaires, the data were analyzed by structural equation modeling (by using LISREL 8.5. The results revealed that quality of electronic services such as ease of use, privacy and security, individual characteristics of customers such as disposition to trust and features of bank such as reputation, size and dependence on government, have had the greatest effect on customer′s trust in e-banking services.

  17. Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform.

    Science.gov (United States)

    Kovalishyn, Vasyl; Abramenko, Natalia; Kopernyk, Iryna; Charochkina, Larysa; Metelytsia, Larysa; Tetko, Igor V; Peijnenburg, Willie; Kustov, Leonid

    2018-02-01

    Inorganic nanomaterials have become one of the new areas of modern knowledge and technology and have already found an increasing number of applications. However, some nanoparticles show toxicity to living organisms, and can potentially have a negative influence on environmental ecosystems. While toxicity can be determined experimentally, such studies are time consuming and costly. Computational toxicology can provide an alternative approach and there is a need to develop methods to reliably assess Quantitative Structure-Property Relationships for nanomaterials (nano-QSPRs). Importantly, development of such models requires careful collection and curation of data. This article overviews freely available nano-QSPR models, which were developed using the Online Chemical Modeling Environment (OCHEM). Multiple data on toxicity of nanoparticles to different living organisms were collected from the literature and uploaded in the OCHEM database. The main characteristics of nanoparticles such as chemical composition of nanoparticles, average particle size, shape, surface charge and information about the biological test species were used as descriptors for developing QSPR models. QSPR methodologies used Random Forests (WEKA-RF), k-Nearest Neighbors and Associative Neural Networks. The predictive ability of the models was tested through cross-validation, giving cross-validated coefficients q 2  = 0.58-0.80 for regression models and balanced accuracies of 65-88% for classification models. These results matched the predictions for the test sets used to develop the models. The proposed nano-QSPR models and uploaded data are freely available online at http://ochem.eu/article/103451 and can be used for estimation of toxicity of new and emerging nanoparticles at the early stages of nanomaterial development. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction.

    Science.gov (United States)

    Cassani, Stefano; Kovarich, Simona; Papa, Ester; Roy, Partha Pratim; Rahmberg, Magnus; Nilsson, Sara; Sahlin, Ullrika; Jeliazkova, Nina; Kochev, Nikolay; Pukalov, Ognyan; Tetko, Igor; Brandmaier, Stefan; Durjava, Mojca Kos; Kolar, Boris; Peijnenburg, Willie; Gramatica, Paola

    2013-03-01

    QSAR regression models of the toxicity of triazoles and benzotriazoles ([B]TAZs) to an alga (Pseudokirchneriella subcapitata), Daphnia magna and a fish (Onchorhynchus mykiss), were developed by five partners in the FP7-EU Project, CADASTER. The models were developed by different methods - Ordinary Least Squares (OLS), Partial Least Squares (PLS), Bayesian regularised regression and Associative Neural Network (ASNN) - by using various molecular descriptors (DRAGON, PaDEL-Descriptor and QSPR-THESAURUS web). In addition, different procedures were used for variable selection, validation and applicability domain inspection. The predictions of the models developed, as well as those obtained in a consensus approach by averaging the data predicted from each model, were compared with the results of experimental tests that were performed by two CADASTER partners. The individual and consensus models were able to correctly predict the toxicity classes of the chemicals tested in the CADASTER project, confirming the utility of the QSAR approach. The models were also used for the prediction of aquatic toxicity of over 300 (B)TAZs, many of which are included in the REACH pre-registration list, and were without experimental data. This highlights the importance of QSAR models for the screening and prioritisation of untested chemicals, in order to reduce and focus experimental testing. 2013 FRAME.

  19. The Dismantling of the Japanese Model in Consumer Electronics

    DEFF Research Database (Denmark)

    Frøslev Christensen, Jens; Holm Olesen, Michael; Kjær, Jonas

    -based innovation, the current transformation ofsound amplification from conventional to digital amplifiers. We study the early formation of thisnew technology as especially reflected in the particularly dynamic cluster of innovation inDenmark and extend the analysis to the global strategizing around this new......This paper addresses an issue of great importance for the future organization of the consumerelectronics industry: the "battle" of control over component-based digitization. We are now witnessing the dismantling of the Japanese Model that has prevailed in consumer electronicsover the past 30 years....... Specialized and large-scale component suppliers have taken the lead inmost component-based innovations and have obtained increasingly powerful positions in thevalue chain of consumer electronics. This paper provides an in-depth study of the strategic andstructural ramifications of one such component...

  20. Nonlinear electromagnetic gyrokinetic particle simulations with the electron hybrid model

    Science.gov (United States)

    Nishimura, Y.; Lin, Z.; Chen, L.; Hahm, T.; Wang, W.; Lee, W.

    2006-10-01

    The electromagnetic model with fluid electrons is successfully implemented into the global gyrokinetic code GTC. In the ideal MHD limit, shear Alfven wave oscillation and continuum damping is demonstrated. Nonlinear electromagnetic simulation is further pursued in the presence of finite ηi. Turbulence transport in the AITG unstable β regime is studied. This work is supported by Department of Energy (DOE) Grant DE-FG02-03ER54724, Cooperative Agreement No. DE-FC02-04ER54796 (UCI), DOE Contract No. DE-AC02-76CH03073 (PPPL), and in part by SciDAC Center for Gyrokinetic Particle Simulation of Turbulent Transport in Burning Plasmas. Z. Lin, et al., Science 281, 1835 (1998). F. Zonca and L. Chen, Plasma Phys. Controlled Fusion 30, 2240 (1998); G. Zhao and L. Chen, Phys. Plasmas 9, 861 (2002).

  1. Comprehensive Power Losses Model for Electronic Power Transformer

    DEFF Research Database (Denmark)

    Yue, Quanyou; Li, Canbing; Cao, Yijia

    2018-01-01

    and considering the impact of the non-unity power factor and the three-phase unbalanced current, the overall power losses in the distribution network when using the EPT to replace the conventional transformer is analyzed, and the conditions in which the application of the EPT can cause less power losses...... reduced power losses in the distribution network require a comprehensive consideration when comparing the power losses of theEPT and conventional transformer. In this paper, a comprehensive power losses analysis model for the EPT in distribution networks is proposed. By analyzing the EPT self-losses......The electronic power transformer (EPT) has highe rpower losses than the conventional transformer. However, the EPT can correct the power factor, compensate the unbalanced current and reduce the line power losses in the distribution network.Therefore, the higher losses of the EPT and the consequent...

  2. Comprehensive Power Losses Model for Electronic Power Transformer

    DEFF Research Database (Denmark)

    Yue, Quanyou; Li, Canbing; Cao, Yijia

    2018-01-01

    The electronic power transformer (EPT) has highe rpower losses than the conventional transformer. However, the EPT can correct the power factor, compensate the unbalanced current and reduce the line power losses in the distribution network.Therefore, the higher losses of the EPT and the consequent......-losses and considering the impact of the non-unity power factor and the three-phase unbalanced current, the overall power losses in the distribution network when using the EPT to replace the conventional transformer is analyzed, and the conditions in which the application of the EPT can cause less power losses...... reduced power losses in the distribution network require a comprehensive consideration when comparing the power losses of theEPT and conventional transformer. In this paper, a comprehensive power losses analysis model for the EPT in distribution networks is proposed. By analyzing the EPT self...

  3. Finite Element Models for Electron Beam Freeform Fabrication Process

    Science.gov (United States)

    Chandra, Umesh

    2012-01-01

    Electron beam freeform fabrication (EBF3) is a member of an emerging class of direct manufacturing processes known as solid freeform fabrication (SFF); another member of the class is the laser deposition process. Successful application of the EBF3 process requires precise control of a number of process parameters such as the EB power, speed, and metal feed rate in order to ensure thermal management; good fusion between the substrate and the first layer and between successive layers; minimize part distortion and residual stresses; and control the microstructure of the finished product. This is the only effort thus far that has addressed computer simulation of the EBF3 process. The models developed in this effort can assist in reducing the number of trials in the laboratory or on the shop floor while making high-quality parts. With some modifications, their use can be further extended to the simulation of laser, TIG (tungsten inert gas), and other deposition processes. A solid mechanics-based finite element code, ABAQUS, was chosen as the primary engine in developing these models whereas a computational fluid dynamics (CFD) code, Fluent, was used in a support role. Several innovative concepts were developed, some of which are highlighted below. These concepts were implemented in a number of new computer models either in the form of stand-alone programs or as user subroutines for ABAQUS and Fluent codes. A database of thermo-physical, mechanical, fluid, and metallurgical properties of stainless steel 304 was developed. Computing models for Gaussian and raster modes of the electron beam heat input were developed. Also, new schemes were devised to account for the heat sink effect during the deposition process. These innovations, and others, lead to improved models for thermal management and prediction of transient/residual stresses and distortions. Two approaches for the prediction of microstructure were pursued. The first was an empirical approach involving the

  4. Modeling Electronic Skin Response to Normal Distributed Force

    Directory of Open Access Journals (Sweden)

    Lucia Seminara

    2018-02-01

    Full Text Available The reference electronic skin is a sensor array based on PVDF (Polyvinylidene fluoride piezoelectric polymers, coupled to a rigid substrate and covered by an elastomer layer. It is first evaluated how a distributed normal force (Hertzian distribution is transmitted to an extended PVDF sensor through the elastomer layer. A simplified approach based on Boussinesq’s half-space assumption is used to get a qualitative picture and extensive FEM simulations allow determination of the quantitative response for the actual finite elastomer layer. The ultimate use of the present model is to estimate the electrical sensor output from a measure of a basic mechanical action at the skin surface. However this requires that the PVDF piezoelectric coefficient be known a-priori. This was not the case in the present investigation. However, the numerical model has been used to fit experimental data from a real skin prototype and to estimate the sensor piezoelectric coefficient. It turned out that this value depends on the preload and decreases as a result of PVDF aging and fatigue. This framework contains all the fundamental ingredients of a fully predictive model, suggesting a number of future developments potentially useful for skin design and validation of the fabrication technology.

  5. Thermal expansion model for multiphase electronic packaging materials

    International Nuclear Information System (INIS)

    Allred, B.E.; Warren, W.E.

    1991-01-01

    Control of thermal expansion is often necessary in the design and selection of electronic packages. In some instances, it is desirable to have a coefficient of thermal expansion intermediate between values readily attainable with single or two phase materials. The addition of a third phase in the form of fillers, whiskers, or fibers can be used to attain intermediate expansions. To help design the thermal expansion of multiphase materials for specific applications, a closed form model has been developed that accurately predicts the effective elastic properties of isotropic filled materials and transversely isotropic lamina. Properties of filled matrix materials are used as inputs to the lamina model to obtain the composite elastic properties as a function of the volume fraction of each phase. Hybrid composites with two or more fiber types are easily handled with this model. This paper reports that results for glass, quartz, and Kevlar fibers with beta-eucryptite filled polymer matrices show good agreement with experimental results for X, Y, and Z thermal expansion coefficients

  6. Triclosan (TCS) and triclocarban (TCC) induce systemic toxic effects in a model organism the nematode Caenorhabditis elegans.

    Science.gov (United States)

    Lenz, Katrina A; Pattison, Claire; Ma, Hongbo

    2017-12-01

    The broad application of triclosan (TCS) and triclocarban (TCC) as antimicrobials in household and personal care products has led to the concerns regarding their human health risk and environmental impact. Although many studies have examined the toxicological effects of these compounds to a wide range of aquatic organisms from algae to fish, their potential toxicity to an important model organism the nematode Caenorhabditis elegans has never been systematically investigated. Here we assessed the toxicological effects of TCS and TCC in C. elegans using endpoints from organismal to molecular levels, including lethality, reproduction, lifespan, hatching, germline toxicity, and oxidative stress. L4 stage or young adult worms were exposed to TCS or TCC and examined using above-mentioned endpoints. Both TCS and TCC showed acute toxicity to C. elegans, with 24-h LC50s of 3.65 (95% CI: 3.15, 4.3) mg/L and 0.91 (95% CI: 0.47, 1.53) mg/L, respectively. TCS at 0.1-2 mg/L and TCC at 0.01-0.5 mg/L, respectively, induced concentration dependent reduction in the worm's reproduction, lifespan, and delay in hatching. Using a DAF-16:GFP transgenic strain, we found both compounds induced oxidative stress in the worm, indicated by the relocalization of DAF-16:GFP from cytoplasm to the nucleus upon exposure. Germline toxicity of the two compounds was also demonstrated using a xol-1:GFP transgenic strain. These findings suggest that TCS and TCC induce systemic toxic effects in C. elegans. Further studies are needed to elucidate the potential mechanisms of toxicity of these antimicrobials in the model organism, especially their potential endocrine disruption effects. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Application of the biotic ligand model to explain potassium interaction with thallium uptake and toxicity to plankton.

    Science.gov (United States)

    Hassler, Christel S; Chafin, Ryan D; Klinger, Mary Beth; Twiss, Michael R

    2007-06-01

    Competitive interaction between TI(I) and K was successfully predicted by the biotic ligand model (BLM) for the microalga Chlorella sp. (Chlorophyta; University of Toronto Culture Collection strain 522) during 96-h toxicity tests. Because of a greater affinity of T1(I) (log K = 7.3-7.4) as compared to K (log K = 5.3-6.3) for biologically sensitive sites, an excess of 40- to 160-fold of K is required to suppress T1(I) toxic effects on Chlorella sp., regardless of [T1(I)] in solution. Similar excess of K is required to suppress T1(I) toxicity to Synechococcus leopoliensis (Cyanobacteria; University of Texas Culture Collection strain 625) and Brachionus calyciflorus (Rotifera; strain AB-RIF). The mechanism for the mitigating effect of K on T1(I) toxicity was investigated by measuring 204T1(I) cellular uptake flux and efflux in Chlorella sp. Potassium shows a competitive effect on T1(I) uptake fluxes that could be modeled using the BLM-derived stability constants and a Michaelis-Menten relationship. A strong T1 efflux dependent only on the cellular T1 concentration was measured. Although T1 efflux does not explain the effect of K on T1(I) toxicity and uptake, it is responsible for a high turnover of the cellular T1 pool (intracellular half-life = 12-13.5 min). No effect of Na+, Mg2+, or Ca2+ was observed on T1+ uptake, whereas the absence of trace metals (Cu, Co, Mo, Mn, Fe, and Zn) significantly increased T1 uptake and decreased the mitigating effect of K+. The importance of K+ in determining the aquatic toxicity of T1+ underscores the use of ambient K+ concentration in the establishment of T1 water-quality guidelines and the need to consider K in predicting biogeochemical fates of T1 in the aquatic environment.

  8. Human Adipose Tissue Derived Stem Cells Promote Liver Regeneration in a Rat Model of Toxic Injury

    Directory of Open Access Journals (Sweden)

    Eva Koellensperger

    2013-01-01

    Full Text Available In the light of the persisting lack of donor organs and the risks of allotransplantations, the possibility of liver regeneration with autologous stem cells from adipose tissue (ADSC is an intriguing alternative. Using a model of a toxic liver damage in Sprague Dawley rats, generated by repetitive intraperitoneal application of retrorsine and allyl alcohol, the ability of human ADSC to support the restoration of liver function was investigated. A two-thirds hepatectomy was performed, and human ADSC were injected into one remaining liver lobe in group 1 (n = 20. Injection of cell culture medium performed in group 2 (n = 20 served as control. Cyclosporine was applied to achieve immunotolerance. Blood samples were drawn weekly after surgery to determine liver-correlated blood values. Six and twelve weeks after surgery, animals were sacrificed and histological sections were analyzed. ADSC significantly raised postoperative albumin (P < 0.017, total protein (P < 0.031, glutamic oxaloacetic transaminase (P < 0.001, and lactate dehydrogenase (P < 0.04 levels compared to injection of cell culture medium alone. Transplanted cells could be found up to twelve weeks after surgery in histological sections. This study points towards ADSC being a promising alternative to hepatocyte or liver organ transplantation in patients with severe liver failure.

  9. Models for the transport of low energy electrons in water and the yield of hydrated electrons at early times

    International Nuclear Information System (INIS)

    Brenner, D.J.; Miller, J.H.; Ritchie, R.H.; Bichsel, H.

    1985-01-01

    An insulator model with four experimental energy bands was used to fit the optical properties of liquid water and to extend these data to non-zero momentum transfer. Inelastic mean free paths derived from this dielectric response function provided the basic information necessary to degrade high energy electrons to the subexcitation energy domain. Two approaches for the transport of subexcitation electrons were investigated. (i) Gas phase cross sections were used to degrade subexcitation electrons to thermal energy and the thermalization lengths were scaled to unit density. (ii) Thermalization lengths were estimated by age-diffusion theory with a stopping power deduced from the data on liquid water and transport cross sections derived from elastic scattering in water vapor. Theoretical ranges were compared to recent experimental results. A stochastic model was used to calculate the rapid diffusion and reaction of hydrated electrons with other radiolysis products. The sensitivity of the calculated yields to the model assumptions and comparison with experimental data are discussed

  10. Light and electron microscopic study of the toxic effect of prolonged lead exposure on the seminiferous tubules of albino rats and the possible protective effect of ascorbic acid.

    Science.gov (United States)

    El Shafai, Adel; Zohdy, Nahed; El Mulla, Khaled; Hassan, Manal; Morad, Noha

    2011-04-01

    Lead has been long recognized as an occupational toxicant. Now, lead is considered to be one of the major environmental pollutants which have serious potential threat to human health. Reports of declining male fertility have renewed interest in the role of environmental and occupational exposures in the etiology of human infertility. The aim of the present work was to investigate the toxic effect of prolonged exposure to lead on albino rat's seminiferous tubules and the possible protective effect of ascorbic acid (vitamin C) on lead toxicity. The study was carried out on 40 adult male albino rats divided into three groups: a control group which comprised three subgroups; negative control which received no treatment and two positive controls receiving an oral daily dose of distilled water or ascorbic acid, respectively. Lead acetate--intoxicated group received lead acetate orally in a dose of 25 mg/kg b.w dissolved in distilled water for 3 months. While the protected group received ascorbic acid orally in a dose of 100 mg/kg b.w daily for 3 months, simultaneously with lead acetate in a similar dose to that of the intoxicated group. By the end of the experimental period, blood samples were collected for estimation of blood lead level. Fresh specimens were taken from the testis and processed for light and electron microscopic examination. Biochemical analysis demonstrated significant increase in the blood lead level in lead intoxicated group compared to the control group, while ascorbic acid--protected group revealed significant decrease in the blood lead level. Light microscopic examination of lead treated group revealed loss of normal architecture of the testicular tissue in the form of thin walled seminiferous tubules with wide lumen and vacuolations in the spermatogenic epithelium mostly separating primary spermatocytes from spermatogonia and surrounding nuclei of Sertoli cells. Apoptotic bodies were found among the basal part of the spermatogenic epithelium

  11. DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas

    Science.gov (United States)

    Mohammadi, R.; Hosseinian, A.; Khosroshahi, E. Saedi; Edjlali, L.; Vessally, E.

    2018-04-01

    We have investigated the adsorption of a halothane molecule on the AlN nanotube, and nanocage using density functional theory calculations. We predicted that the halothane molecule tends to be physically adsorbed on the surface of AlN nanotube with adsorption energy (Ead) of -4.2 kcal/mol. The electronic properties of AlN nanotube are not affected by the halothane, and it is not a sensor. But the AlN nanocage is more reactive than the AlN nanotube because of its higher curvature. The halothane tends to be adsorbed on a hexagonal ring, an Alsbnd N bond, and a tetragonal ring of the AlN nanocage. The adsorption ability order is as follows: tetragonal ring (Ead = -14.7 kcal/mol) > Alsbnd N bond (Ead = -12.3 kcal/mol) > hexagonal ring (Ead = -10.1 kcal/mol). When a halothane molecule is adsorbed on the AlN nanocage, its electrical conductivity is increased, demonstrating that it can yield an electronic signal at the presence of this molecule, and can be employed in chemical sensors. The AlN nanocage benefits from a short recovery time of about 58 ms at room temperature.

  12. Glial Draper Rescues Aβ Toxicity in a Drosophila Model of Alzheimer's Disease.

    Science.gov (United States)

    Ray, Arpita; Speese, Sean D; Logan, Mary A

    2017-12-06

    induced downstream of Draper in AD model flies, supporting a model in which glia engulf and destroy Aβ peptides to reduce amyloid-associated toxicity. Copyright © 2017 the authors 0270-6474/17/3711881-13$15.00/0.

  13. Extended biotic ligand model for predicting combined Cu-Zn toxicity to wheat (Triticum aestivum L.): Incorporating the effects of concentration ratio, major cations and pH.

    Science.gov (United States)

    Wang, Xuedong; Ji, Dongxue; Chen, Xiaolin; Ma, Yibing; Yang, Junxing; Ma, Jingxing; Li, Xiaoxiu

    2017-11-01

    Current risk assessment models for metals such as the biotic ligand model (BLM) are usually applied to individual metals, yet toxic metals are rarely found singly in the environment. In the present research, the toxicity of Cu and Zn alone and together were studied in wheat (Triticum aestivum L.) using different Ca 2+ and Mg 2+ concentrations, pH levels and Zn:Cu concentration ratios. The aim of the study was to better understand the toxicity effects of these two metals using BLMs and toxic units (TUs) from single and combined metal toxicity data. The results of single-metal toxicity tests showed that toxicity of Cu and Zn tended to decrease with increasing Ca 2+ or Mg 2+ concentrations, and that the effects of pH on Cu and Zn toxicity were related not only to free Cu 2+ and Zn 2+ activity, respectively, but also to other inorganic metal complex species. For the metal mixture, Cu-Zn interactions based on free ion activities were primarily additive for the different Ca 2+ and Mg 2+ concentrations and levels of pH. The toxicity data of individual metals derived by the BLM, which incorporated Ca 2+ and Mg 2+ competition and toxicity of inorganic metal complexes in a single-metal toxicity assessment, could predict the combined toxicity as a function of TU. There was good performance between the predicted and observed effects (root mean square error [RMSE] = 7.15, R 2  = 0.97) compared to that using a TU method with a model based on free ion activity (RMSE = 14.29, R 2  = 0.86). The overall findings indicated that bioavailability models that include those biochemistry processes may accurately predict the toxicity of metal mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. An early developmental vertebrate model for nanomaterial safety: bridging cell-based and mammalian toxicity assessment.

    Science.gov (United States)

    Webster, Carl A; Di Silvio, Desire; Devarajan, Aarthi; Bigini, Paolo; Micotti, Edoardo; Giudice, Chiara; Salmona, Mario; Wheeler, Grant N; Sherwood, Victoria; Bombelli, Francesca Baldelli

    2016-03-01

    With the rise in production of nanoparticles (NPs) for an ever-increasing number of applications, there is an urgent need to efficiently assess their potential toxicity. We propose a NP hazard assessment protocol that combines mammalian cytotoxicity data with embryonic vertebrate abnormality scoring to determine an overall toxicity index. We observed that, after exposure to a range of NPs, Xenopus phenotypic scoring showed a strong correlation with cell based in vitro assays. Magnetite-cored NPs, negative for toxicity in vitro and Xenopus, were further confirmed as nontoxic in mice. The results highlight the potential of Xenopus embryo analysis as a fast screening approach for toxicity assessment of NPs, which could be introduced for the routine testing of nanomaterials.

  15. Electronic pairing mechanism due to band modification in a two-band model: Tc evaluation

    International Nuclear Information System (INIS)

    Mizia, J.; Gorski, G.; Traa, M.R.M.J.

    1997-01-01

    Following the electronic model developed by us previously (Mizia and Romanowski, Mizia) we estimate the superconducting transition temperature in a simple electronic two-band model for materials characterized by a broad superconducting band and a narrow level within the same energy range. A large electron deformation coupling constant and large electron correlation effects are assumed. It is shown that high-temperature superconductivity is entirely possible within a range of reasonable electronic parameters. This model does not assume any artificial interactions to obtain a negative pairing potential. Instead, the negative part of the electronic interaction potential comes from the modification of the electron dispersion relation with growing number of superconducting pairs. Such a modification is possible in soft electronic systems, i.e. in systems partial to band modification due to large internal stresses, strong electronic correlation effects and broad band narrow level charge transfer during the superconducting transition. (orig.)

  16. Improving high-altitude emp modeling capabilities by using a non-equilibrium electron swarm model to monitor conduction electron evolution

    Science.gov (United States)

    Pusateri, Elise Noel

    An Electromagnetic Pulse (EMP) can severely disrupt the use of electronic devices in its path causing a significant amount of infrastructural damage. EMP can also cause breakdown of the surrounding atmosphere during lightning discharges. This makes modeling EMP phenomenon an important research effort in many military and atmospheric physics applications. EMP events include high-energy Compton electrons or photoelectrons that ionize air and produce low energy conduction electrons. A sufficient number of conduction electrons will damp or alter the EMP through conduction current. Therefore, it is important to understand how conduction electrons interact with air in order to accurately predict the EMP evolution and propagation in the air. It is common for EMP simulation codes to use an equilibrium ohmic model for computing the conduction current. Equilibrium ohmic models assume the conduction electrons are always in equilibrium with the local instantaneous electric field, i.e. for a specific EMP electric field, the conduction electrons instantaneously reach steady state without a transient process. An equilibrium model will work well if the electrons have time to reach their equilibrium distribution with respect to the rise time or duration of the EMP. If the time to reach equilibrium is comparable or longer than the rise time or duration of the EMP then the equilibrium model would not accurately predict the conduction current necessary for the EMP simulation. This is because transport coefficients used in the conduction current calculation will be found based on equilibrium reactions rates which may differ significantly from their non-equilibrium values. We see this deficiency in Los Alamos National Laboratory's EMP code, CHAP-LA (Compton High Altitude Pulse-Los Alamos), when modeling certain EMP scenarios at high altitudes, such as upward EMP, where the ionization rate by secondary electrons is over predicted by the equilibrium model, causing the EMP to short

  17. Investigating copper toxicity in the tropical fish cardinal tetra (Paracheirodon axelrodi) in natural Amazonian waters: Measurements, modeling, and reality

    Energy Technology Data Exchange (ETDEWEB)

    Crémazy, Anne, E-mail: acremazy@zoology.ubc.ca [Department of Zoology, University of British Columbia, Vancouver, BC V6T 1Z4 (Canada); Wood, Chris M. [Department of Zoology, University of British Columbia, Vancouver, BC V6T 1Z4 (Canada); Smith, D. Scott [Department of Chemistry and Biochemistry, Wilfrid Laurier University, Waterloo, ON N2L 3C5 (Canada); Ferreira, Márcio S. [Laboratory of Ecophysiology and Molecular Evolution, National Institute for Amazonian Research, Manaus, AM (Brazil); Johannsson, Ora E.; Giacomin, Marina [Department of Zoology, University of British Columbia, Vancouver, BC V6T 1Z4 (Canada); Val, Adalberto L. [Laboratory of Ecophysiology and Molecular Evolution, National Institute for Amazonian Research, Manaus, AM (Brazil)

    2016-11-15

    Highlights: • Copper toxicity to a tropical fish varied greatly in different Amazonian waters. • The biotic ligand model could not capture this variability. • Possible physiological protection was offered by natural organic matter. • Care must be used in applying BLM to fish in tropical waters. - Abstract: Copper at high concentrations is an ionoregulatory toxicant in fish and its toxicity is known to be strongly modulated by the water chemistry. The toxicity of Cu to the tropical fish cardinal tetra (Paracheirodon axelrodi) was investigated in waters from two major rivers of the Amazon watershed: the Rio Negro (filtered <0.45 μm, pH 5.6, DOC = 8.4 mg L{sup −1}, Na = 33 μM, Ca = 8 μM) and the Rio Solimões (filtered <0.45 μm, pH 6.7, DOC = 2.8 mg L{sup −1}, Na = 185 μM, Ca = 340 μM), as well as in a natural “reference water” (groundwater) which was almost DOC-free (pH 6.0, DOC = 0.34 mg L{sup −1}, Na = 53 μM, Ca = 5 μM). Acute 96-h mortality, Cu bioaccumulation and net flux rates of Na{sup +}, Cl{sup −}, K{sup +} and total ammonia were determined in P. axelrodi exposed in each water. Copper speciation in each water was determined by two thermodynamic models and by potentiometry, and its toxicity was predicted based on the biotic ligand model (BLM) framework. Our results indicate that high Na{sup +} loss is the main mode of toxic action of Cu in P. axelrodi, in accordance with general theory. Cardinal tetra showed a particularly high ability to tolerate Cu and to maintain Na{sup +} balance, similar to the ability of this and other endemic Rio Negro species to tolerate low pH and ion-poor conditions. Cu toxicity was lower in Rio Negro than in the other two waters tested, and the free [Cu{sup 2+}] at the LC50, as determined by any of the three speciation methods tested, was approximately 10-fold higher. This variation could not be captured by a realistic set of BLM parameters. At least in part, this observation may be due to gill

  18. Lumped Parameter Modeling for Rapid Vibration Response Prototyping and Test Correlation for Electronic Units

    Science.gov (United States)

    Van Dyke, Michael B.

    2013-01-01

    Present preliminary work using lumped parameter models to approximate dynamic response of electronic units to random vibration; Derive a general N-DOF model for application to electronic units; Illustrate parametric influence of model parameters; Implication of coupled dynamics for unit/board design; Demonstrate use of model to infer printed wiring board (PWB) dynamics from external chassis test measurement.

  19. A Massless-Point-Charge Model for the Electron

    Directory of Open Access Journals (Sweden)

    Daywitt W. C.

    2010-04-01

    Full Text Available "It is rather remarkable that the modern concept of electrodynamics is not quite 100 years old and yet still does not rest firmly upon uniformly accepted theoretical foundations. Maxwell's theory of the electromagnetic field is firmly ensconced in modern physics, to be sure, but the details of how charged particles are to be coupled to this field remain somewhat uncertain, despite the enormous advances in quantum electrodynamics over the past 45 years. Our theories remain mathematically ill-posed and mired in conceptual ambiguities which quantum mechanics has only moved to another arena rather than resolve. Fundamentally, we still do not understand just what is a charged particle" (Grandy W.T. Jr. Relativistic quantum mechanics of leptons and fields. Kluwer Academic Publishers, Dordrecht-London, 1991, p.367. As a partial answer to the preceeding quote, this paper presents a new model for the electron that combines the seminal work of Puthoff with the theory of the Planck vacuum (PV, the basic idea for the model following from Puthoff with the PV theory adding some important details.

  20. Electron percolation in realistic models of carbon nanotube networks

    Science.gov (United States)

    Simoneau, Louis-Philippe; Villeneuve, Jérémie; Rochefort, Alain

    2015-09-01

    The influence of penetrable and curved carbon nanotubes (CNT) on the charge percolation in three-dimensional disordered CNT networks have been studied with Monte-Carlo simulations. By considering carbon nanotubes as solid objects but where the overlap between their electron cloud can be controlled, we observed that the structural characteristics of networks containing lower aspect ratio CNT are highly sensitive to the degree of penetration between crossed nanotubes. Following our efficient strategy to displace CNT to different positions to create more realistic statistical models, we conclude that the connectivity between objects increases with the hard-core/soft-shell radii ratio. In contrast, the presence of curved CNT in the random networks leads to an increasing percolation threshold and to a decreasing electrical conductivity at saturation. The waviness of CNT decreases the effective distance between the nanotube extremities, hence reducing their connectivity and degrading their electrical properties. We present the results of our simulation in terms of thickness of the CNT network from which simple structural parameters such as the volume fraction or the carbon nanotube density can be accurately evaluated with our more realistic models.

  1. Electron beam lithographic modeling assisted by artificial intelligence technology

    Science.gov (United States)

    Nakayamada, Noriaki; Nishimura, Rieko; Miura, Satoru; Nomura, Haruyuki; Kamikubo, Takashi

    2017-07-01

    We propose a new concept of tuning a point-spread function (a "kernel" function) in the modeling of electron beam lithography using the machine learning scheme. Normally in the work of artificial intelligence, the researchers focus on the output results from a neural network, such as success ratio in image recognition or improved production yield, etc. In this work, we put more focus on the weights connecting the nodes in a convolutional neural network, which are naturally the fractions of a point-spread function, and take out those weighted fractions after learning to be utilized as a tuned kernel. Proof-of-concept of the kernel tuning has been demonstrated using the examples of proximity effect correction with 2-layer network, and charging effect correction with 3-layer network. This type of new tuning method can be beneficial to give researchers more insights to come up with a better model, yet it might be too early to be deployed to production to give better critical dimension (CD) and positional accuracy almost instantly.

  2. Python framework for kinetic modeling of electronically excited reaction pathways

    Science.gov (United States)

    Verboncoeur, John; Parsey, Guy; Guclu, Yaman; Christlieb, Andrew

    2012-10-01

    The use of plasma energy to enhance and control the chemical reactions during combustion, a technology referred to as ``plasma assisted combustion'' (PAC), can result in a variety of beneficial effects: e.g. stable lean operation, pollution reduction, and wider range of p-T operating conditions. While experimental evidence abounds, theoretical understanding of PAC is at best incomplete, and numerical tools still lack in reliable predictive capabilities. In the context of a joint experimental-numerical effort at Michigan State University, we present here an open-source modular Python framework dedicated to the dynamic optimization of non-equilibrium PAC systems. Multiple sources of experimental reaction data, e.g. reaction rates, cross-sections and oscillator strengths, are used in order to quantify the effect of data uncertainty and limiting assumptions. A collisional-radiative model (CRM) is implemented to organize reactions by importance and as a potential means of measuring a non-Maxwellian electron energy distribution function (EEDF), when coupled to optical emission spectroscopy data. Finally, we explore scaling laws in PAC parameter space using a kinetic global model (KGM) accelerated with CRM optimized reaction sequences and sparse stiff integrators.

  3. Modeling High Altitude EMP using a Non-Equilibrium Electron Swarm Model to Monitor Conduction Electron Evolution (LA-UR-15-26151)

    Science.gov (United States)

    Pusateri, E. N.; Morris, H. E.; Nelson, E.; Ji, W.

    2015-12-01

    Electromagnetic pulse (EMP) events in the atmosphere are important physical phenomena that occur through both man-made and natural processes, such as lightning, and can be disruptive to surrounding electrical systems. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. In EMP, low-energy conduction electrons are produced from Compton electron or photoelectron ionizations with air. These conduction electrons continue to interact with the surrounding air and alter the EMP waveform. Many EMP simulation codes use an equilibrium ohmic model for computing the conduction current. The equilibrium model works well when the equilibration time is short compared to the rise time or duration of the EMP. However, at high altitude, the conduction electron equilibration time can be comparable to or longer than the rise time or duration of the EMP. This matters, for example, when calculating the EMP propagating upward toward a satellite. In these scenarios, the equilibrium ionization rate becomes very large for even a modest electric field. The ohmic model produces an unphysically large number of conduction electrons that prematurely and abruptly short the EMP in the simulation code. An electron swarm model, which simulates the time evolution of conduction electrons, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model in an environment characterized by electric field and pressure previously in Pusateri et al. (2015). This swarm model has been integrated into CHAP-LA, a state-of-the-art EMP code developed by researchers at Los Alamos National Laboratory, which previously calculated conduction current using an ohmic model. We demonstrate the EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high altitude EMP modeling obtained by employing the swarm model.

  4. An examination of quinone toxicity using the yeast Saccharomyces cerevisiae model system.

    Science.gov (United States)

    Rodriguez, Chester E; Shinyashiki, Masaru; Froines, John; Yu, Rong Chun; Fukuto, Jon M; Cho, Arthur K

    2004-09-01

    The toxicity of quinones is generally thought to occur by two mechanisms: the formation of covalent bonds with biological molecules by Michael addition chemistry and the catalytic reduction of oxygen to superoxide and other reactive oxygen species (ROS) (redox cycling). In an effort to distinguish between these general mechanisms of toxicity, we have examined the toxicity of five quinones to yeast cells as measured by their ability to reduce growth rate. Yeast cells can grow in the presence and absence of oxygen and this feature was used to evaluate the role of redox cycling in the toxicity of each quinone. Furthermore, yeast mutants deficient in superoxide dismutase (SOD) activity were used to assess the role of this antioxidant enzyme in protecting cells against quinone-induced reactive oxygen toxicity. The effects of different quinones under different conditions of exposure were compared using IC50 values (the concentration of quinone required to inhibit growth rate by 50%). For the most part, the results are consistent with the chemical properties of each quinone with the exception of 9,10-phenanthrenequinone (9,10-PQ). This quinone, which is not an electrophile, exhibited an unexpected toxicity under anaerobic conditions. Further examination revealed a potent induction of cell viability loss which poorly correlated with decreases in the GSH/2GSSG ratio but highly correlated (r2 > 0.7) with inhibition of the enzyme glyceraldehyde-3-phosphate dehydrogenase (GAPDH), suggesting disruption of glycolysis by this quinone. Together, these observations suggest an unexpected oxygen-independent mechanism in the toxicity of 9,10-phenanthrenequinone.

  5. Sulfanegen sodium treatment in a rabbit model of sub-lethal cyanide toxicity

    International Nuclear Information System (INIS)

    Brenner, Matthew; Kim, Jae G.; Lee, Jangwoen; Mahon, Sari B.; Lemor, Daniel; Ahdout, Rebecca; Boss, Gerry R.; Blackledge, William; Jann, Lauren; Nagasawa, Herbert T.; Patterson, Steven E.

    2010-01-01

    The aim of this study is to investigate the ability of intramuscular and intravenous sulfanegen sodium treatment to reverse cyanide effects in a rabbit model as a potential treatment for mass casualty resulting from cyanide exposure. Cyanide poisoning is a serious chemical threat from accidental or intentional exposures. Current cyanide exposure treatments, including direct binding agents, methemoglobin donors, and sulfur donors, have several limitations. Non-rhodanese mediated sulfur transferase pathways, including 3-mercaptopyruvate sulfurtransferase (3-MPST) catalyze the transfer of sulfur from 3-MP to cyanide, forming pyruvate and less toxic thiocyanate. We developed a water-soluble 3-MP prodrug, 3-mercaptopyruvatedithiane (sulfanegen sodium), with the potential to provide a continuous supply of substrate for CN detoxification. In addition to developing a mass casualty cyanide reversal agent, methods are needed to rapidly and reliably diagnose and monitor cyanide poisoning and reversal. We use non-invasive technology, diffuse optical spectroscopy (DOS) and continuous wave near infrared spectroscopy (CWNIRS) to monitor physiologic changes associated with cyanide exposure and reversal. A total of 35 animals were studied. Sulfanegen sodium was shown to reverse the effects of cyanide exposure on oxyhemoglobin and deoxyhemoglobin rapidly, significantly faster than control animals when administered by intravenous or intramuscular routes. RBC cyanide levels also returned to normal faster following both intramuscular and intravenous sulfanegen sodium treatment than controls. These studies demonstrate the clinical potential for the novel approach of supplying substrate for non-rhodanese mediated sulfur transferase pathways for cyanide detoxification. DOS and CWNIRS demonstrated their usefulness in optimizing the dose of sulfanegen sodium treatment.

  6. Sulfanegen Sodium Treatment in a Rabbit Model of Sub-Lethal Cyanide Toxicity

    Science.gov (United States)

    Brenner, Matthew; Kim, Jae G.; Lee, Jangwoen; Mahon, Sari B.; Lemor, Daniel; Ahdout, Rebecca; Boss, Gerry R.; Blackledge, William; Jann, Lauren; Nagasawa, Herbert T.; Patterson, Steven E.

    2010-01-01

    The aim of this study is to investigate the ability of intramuscular and intravenous sulfanegen sodium treatment to reverse cyanide effects in a rabbit model as a potential treatment for mass casualty resulting from cyanide exposure. Cyanide poisoning is a serious chemical threat from accidental or intentional exposures. Current cyanide exposure treatments, including direct binding agents, methemoglobin donors, and sulfur donors, have several limitations. Non-rhodanese mediated sulfur transferase pathways, including 3-mercaptopyruvate sulfurtransferase (3-MPST) catalyze the transfer of sulfur from 3-MP to cyanide, forming pyruvate and less toxic thiocyanate. We developed a water soluble 3-MP prodrug, 3-mercaptopyruvatedithiane (sulfanegen sodium), with the potential to provide a continuous supply of substrate for CN detoxification. In addition to developing a mass casualty cyanide reversal agent, methods are needed to rapidly and reliably diagnose and monitor cyanide poisoning and reversal. We use non-invasive technology, diffuse optical spectroscopy (DOS) and continuous wave near infrared spectroscopy (CWNIRS) to monitor physiologic changes associated with cyanide exposure and reversal. A total of 35 animals were studied. Sulfanegen sodium was shown to reverse the effects of cyanide exposure on oxyhemoglobin and deoxyhemoglobin rapidly, significantly faster than control animals when administered by intravenous or intramuscular routes. RBC cyanide levels also returned to normal faster following both intramuscular and intravenous sulfanegen sodium treatment than controls. These studies demonstrate the clinical potential for the novel approach of supplying substrate for non-rhodanese mediated sulfur transferase pathways for cyanide detoxification. DOS and CWNIRS demonstrated their usefulness in optimizing the dose of sulfanegen sodium treatment. PMID:20705081

  7. First principles based multiparadigm modeling of electronic structures and dynamics

    Science.gov (United States)

    Xiao, Hai

    enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly. A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N2O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions. Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with

  8. Modeling Photovoltaic Module-Level Power Electronics in the System Advisor Model; NREL (National Renewable Energy Laboratory)

    Energy Technology Data Exchange (ETDEWEB)

    None

    2015-07-01

    Module-level power electronics, such as DC power optimizers, microinverters, and those found in AC modules, are increasing in popularity in smaller-scale photovoltaic (PV) systems as their prices continue to decline. Therefore, it is important to provide PV modelers with guidelines about how to model these distributed power electronics appropriately in PV modeling software. This paper extends the work completed at NREL that provided recommendations to model the performance of distributed power electronics in NREL’s popular PVWatts calculator [1], to provide similar guidelines for modeling these technologies in NREL's more complex System Advisor Model (SAM). Module-level power electronics - such as DC power optimizers, microinverters, and those found in AC modules-- are increasing in popularity in smaller-scale photovoltaic (PV) systems as their prices continue to decline. Therefore, it is important to provide PV modelers with guidelines about how to model these distributed power electronics appropriately in PV modeling software.

  9. Diffusion dynamics and concentration of toxic materials from quantum dots-based nanotechnologies: an agent-based modeling simulation framework

    International Nuclear Information System (INIS)

    Agusdinata, Datu Buyung; Amouie, Mahbod; Xu, Tao

    2015-01-01

    Due to their favorable electrical and optical properties, quantum dots (QDs) nanostructures have found numerous applications including nanomedicine and photovoltaic cells. However, increased future production, use, and disposal of engineered QD products also raise concerns about their potential environmental impacts. The objective of this work is to establish a modeling framework for predicting the diffusion dynamics and concentration of toxic materials released from Trioctylphosphine oxide-capped CdSe. To this end, an agent-based model simulation with reaction kinetics and Brownian motion dynamics was developed. Reaction kinetics is used to model the stability of surface capping agent particularly due to oxidation process. The diffusion of toxic Cd 2+ ions in aquatic environment was simulated using an adapted Brownian motion algorithm. A calibrated parameter to reflect sensitivity to reaction rate is proposed. The model output demonstrates the stochastic spatial distribution of toxic Cd 2+ ions under different values of proxy environmental factor parameters. With the only chemistry considered was oxidation, the simulation was able to replicate Cd 2+ ion release from Thiol-capped QDs in aerated water. The agent-based method is the first to be developed in the QDs application domain. It adds both simplicity of the solubility and rate of release of Cd 2+ ions and complexity of tracking of individual atoms of Cd at the same time

  10. The mysid Siriella armata as a model organism in marine ecotoxicology: comparative acute toxicity sensitivity with Daphnia magna.

    Science.gov (United States)

    Pérez, Sara; Beiras, Ricardo

    2010-01-01

    Siriella armata (Crustacea, Mysidacea) is a component of the coastal zooplankton that lives in swarms in the shallow waters of the European neritic zone, from the North Sea to the Mediterranean. Juveniles of this species were examined as standard test organisms for use in marine acute toxicity tests. The effects of reference toxicants, three trace metals (Copper, Cadmium and Zinc), and one surfactant, sodium dodecyl sulfate (SDS) were studied on S. armata neonates (\\24 h) reared in the laboratory. Acute toxicity tests were carried out with filtered sea water on individual chambers (microplate wells for metals or glass vials for SDS) incubated in an isothermal room at 20 degrees C, with 16 h light: 8 h dark photoperiod for 96 h. Each neonate was fed daily with 10-15 nauplii of Artemia salina. Acute (96 h) LC50 values, in increasing order, were 46.9 lg/L for Cu, 99.3 lg/L for Cd, 466.7 lg/L for Zn and 8.5 mg/L for SDS. The LC(10), NOEC and LOEC values were also calculated. Results were compared with Daphnia magna, a freshwater cladoceran widely used as a standard ecotoxicological test organism. Acute (48 h) LC(50) values were 56.2 lg/L for Cu, 571.5 lg/L for Cd, 1.3 mg/L for Zn and 27.3 mg/L for SDS. For all the reference toxicants studied, the marine mysid Siriella armata showed higher sensitivity than the freshwater model organism Daphnia magna, validating the use of Siriella mysids as model organisms in marine acute toxicity tests.

  11. Toxicity assessment and geochemical model of chromium leaching from AOD slag.

    Science.gov (United States)

    Liu, Bao; Li, Junguo; Zeng, Yanan; Wang, Ziming

    2016-02-01

    AOD (Argon Oxygen Decarburization) slag is a by-product of the stainless steel refining process. The leaching toxicity of chromium from AOD slag cannot be ignored in the recycling process of the AOD slag. To assess the leaching toxicity of the AOD slag, batch leaching tests have been performed. PHREEQC simulations combined with FactSage were carried out based on the detailed mineralogical analysis and petrophysical data. Moreover, Pourbaix diagram of the Cr-H2O system was protracted by HSC 5.0 software to explore the chromium speciation in leachates. It was found that AOD slag leachate is an alkaline and reductive solution. The Pourbaix diagram of the Cr-H2O system indicated that trivalent chromium, such as Cr(OH)4(-), is the major chromium species in the experimental Eh-pH region considered. However, toxic hexavalent chromium was released with maximum concentrations of 30 µg L(-1) and 18 µg L(-1) at L/S 10 and 100, respectively, during the earlier leaching stage. It concluded that the AOD slag possessed a certain leaching toxicity. After 10 d of leaching, trivalent chromium was the dominant species in the leachates, which corresponded to the results of PHREEQC simulation. Leaching toxicity of AOD slag is based on the chromium speciation and its transformation. Great attention should be focused on such factors as aging, crystal form of chromium-enriched minerals, and electrochemical characteristics of the leachates. Copyright © 2015 Elsevier Ltd. All rights reserved.

  12. Modelling the main ionospheric trough using the Electron Density Assimilative Model (EDAM) with assimilated GPS TEC

    Science.gov (United States)

    Parker, James A. D.; Eleri Pryse, S.; Jackson-Booth, Natasha; Buckland, Rachel A.

    2018-01-01

    The main ionospheric trough is a large-scale spatial depletion in the electron density distribution at the interface between the high- and mid-latitude ionosphere. In western Europe it appears in early evening, progresses equatorward during the night, and retreats rapidly poleward at dawn. It exhibits substantial day-to-day variability and under conditions of increased geomagnetic activity it moves progressively to lower latitudes. Steep gradients on the trough-walls on either side of the trough minimum, and their variability, can cause problems for radio applications. Numerous studies have sought to characterize and quantify the trough behaviour. The Electron Density Assimilative Model (EDAM) models the ionosphere on a global scale. It assimilates observations into a background ionosphere, the International Reference Ionosphere 2007 (IRI2007), to provide a full 3-D representation of the ionospheric plasma distribution at specified times and days. This current investigation studied the capability of EDAM to model the ionosphere in the region of the main trough. Total electron content (TEC) measurements from 46 GPS stations in western Europe from September to December 2002 were assimilated into EDAM to provide a model of the ionosphere in the trough region. Vertical electron content profiles through the model revealed the trough and the detail of its structure. Statistical results are presented of the latitude of the trough minimum, TEC at the minimum and of other defined parameters that characterize the trough structure. The results are compared with previous observations made with the Navy Ionospheric Monitoring System (NIMS), and reveal the potential of EDAM to model the large-scale structure of the ionosphere.

  13. Hydra as a model organism to decipher the toxic effects of copper oxide nanorod: Eco-toxicogenomics approach

    Science.gov (United States)

    Murugadas, Anbazhagan; Zeeshan, Mohammed; Thamaraiselvi, Kaliannan; Ghaskadbi, Surendra; Akbarsha, Mohammad Abdulkader

    2016-01-01

    Nanotechnology has emerged as a powerful field of applied research. However, the potential toxicity of nano-materials is a cause of concern. A thorough toxicological investigation is required before a nanomaterial is evaluated for application of any kind. In this context, there is concerted effort to find appropriate test systems to assess the toxicity of nanomaterials. Toxicity of a nanomaterial greatly depends on its physicochemical properties and the biological system with which it interacts. The present research was carried out with a view to generate data on eco-toxicological impacts of copper oxide nanorod (CuO NR) in Hydra magnipapillata 105 at organismal, cellular and molecular levels. Exposure of hydra to CuO NR resulted in severe morphological alterations in a concentration- as well as duration-dependent manner. Impairment of feeding, population growth, and regeneration was also observed. In vivo and in vitro analyses revealed induction of oxidative stress, genotoxicity, and molecular machinery of apoptotic cell death, accompanied by disruption of cell cycle progression. Taken together, CuO nanorod is potentially toxic to the biological systems. Also, hydra offers potential to be used as a convenient model organism for aquatic ecotoxicological risk assessment of nanomaterials. PMID:27417574

  14. Modeling of Electronic Properties in Organic Semiconductor Device Structures

    Science.gov (United States)

    Chang, Hsiu-Chuang

    Organic semiconductors (OSCs) have recently become viable for a wide range of electronic devices, some of which have already been commercialized. With the mechanical flexibility of organic materials and promising performance of organic field effect transistors (OFETs) and organic bulk heterojunction devices, OSCs have been demonstrated in applications such as radio frequency identification tags, flexible displays, and photovoltaic cells. Transient phenomena play decisive roles in the performance of electronic devices and OFETs in particular. The dynamics of the establishment and depletion of the conducting channel in OFETs are investigated theoretically. The device structures explored resemble typical organic thin-film transistors with one of the channel contacts removed. By calculating the displacement current associated with charging and discharging of the channel in these capacitors, transient effects on the carrier transport in OSCs may be studied. In terms of the relevant models it is shown that the non-linearity of the process plays a key role. The non-linearity arises in the simplest case from the fact that channel resistance varies during the charging and discharging phases. Traps can be introduced into the models and their effects examined in some detail. When carriers are injected into the device, a conducting channel is established with traps that are initially empty. Gradual filling of the traps then modifies the transport characteristics of the injected charge carriers. In contrast, dc measurements as they are typically performed to characterize the transport properties of organic semiconductor channels investigate a steady state with traps partially filled. Numerical and approximate analytical models of the formation of the conducting channel and the resulting displacement currents are presented. For the process of transient carrier extraction, it is shown that if the channel capacitance is partially or completely discharged through the channel

  15. Model of nanodegradation processes in electronic equipment of NPP Kozloduy

    International Nuclear Information System (INIS)

    J. Boucher Blvd, 1164 Sofia, BG (Bulgaria))" data-affiliation=" (Sofia University, Faculty of Physics, 5 J. Boucher Blvd, 1164 Sofia, BG (Bulgaria))" >Popov, A

    2014-01-01

    From the complex studies it was proof that the main degradation processes in the three groups of elements for the extended period of time are slow; do not lead to a hopping change in basic parameters and to catastrophic failures. This gives grounds to suggest a common diffusion model, which is limited to the following: -in electronic components containing a p-n junction, is performed diffusion of residual cooper atoms, that are accumulated in the area of a spatial charge under the influence of the electric field and the local temperature, creating micro-shunt regions; -in the contactor systems whose contact surfaces are made of metal alloys under the influence of increased temperature starts decomposition of a homogeneous alloy. Conditions are created for diffusion of individual atoms to the surface, micro-phases of homogeneous atoms are formed and modify the contact resistances; -in the course of time in the insulating materials are changed the mechanisms of polarization, double bonds and dipoles are disrupting, leading to the release of carbon atoms. The latter diffuse at elevated temperatures and form conductive cords, which amend the dielectric losses and the specific resistance of the materials

  16. Model of nanodegradation processes in electronic equipment of NPP Kozloduy

    Science.gov (United States)

    Popov, A.

    2014-12-01

    From the complex studies it was proof that the main degradation processes in the three groups of elements for the extended period of time are slow; do not lead to a hopping change in basic parameters and to catastrophic failures. This gives grounds to suggest a common diffusion model, which is limited to the following: -in electronic components containing a p-n junction, is performed diffusion of residual cooper atoms, that are accumulated in the area of a spatial charge under the influence of the electric field and the local temperature, creating micro-shunt regions; -in the contactor systems whose contact surfaces are made of metal alloys under the influence of increased temperature starts decomposition of a homogeneous alloy. Conditions are created for diffusion of individual atoms to the surface, micro-phases of homogeneous atoms are formed and modify the contact resistances; -in the course of time in the insulating materials are changed the mechanisms of polarization, double bonds and dipoles are disrupting, leading to the release of carbon atoms. The latter diffuse at elevated temperatures and form conductive cords, which amend the dielectric losses and the specific resistance of the materials.

  17. The sea urchin, a versatile model for eco-toxicity studies and ecological experimental research

    Directory of Open Access Journals (Sweden)

    D. Privitera

    2011-01-01

    Full Text Available Echinoderm early developmental stages represent a good tool for toxicity testing in different fields, ranging from environment to food contamination, and in full respect of the 3Rs objectives (Reduction, Refinement, Replacement of animal experiments, that will lead to the reduction of vertebrate use for toxicity testing. Further, sea urchins are key species in a wide range of marine habitats, as they are able to structure algal community. Experiments and observations aiming at the  characterization of anthropogenic or climate changes effects on their settlement, population structure, feeding behaviour and reproductive condition, may be useful to describe future scenarios regarding the whole marine community. The present paper represents a short review of the possible applications of eco-toxicity bioassays using Paracentrotus lividus gametes and embryos. Further, examples of ecological researches, involving sea urchins, aiming at the definition of future scenarios will be preserved.

  18. Model of charge-state distributions for electron cyclotron resonance ion source plasmas

    Directory of Open Access Journals (Sweden)

    D. H. Edgell

    1999-12-01

    Full Text Available A computer model for the ion charge-state distribution (CSD in an electron cyclotron resonance ion source (ECRIS plasma is presented that incorporates non-Maxwellian distribution functions, multiple atomic species, and ion confinement due to the ambipolar potential well that arises from confinement of the electron cyclotron resonance (ECR heated electrons. Atomic processes incorporated into the model include multiple ionization and multiple charge exchange with rate coefficients calculated for non-Maxwellian electron distributions. The electron distribution function is calculated using a Fokker-Planck code with an ECR heating term. This eliminates the electron temperature as an arbitrary user input. The model produces results that are a good match to CSD data from the ANL-ECRII ECRIS. Extending the model to 1D axial will also allow the model to determine the plasma and electrostatic potential profiles, further eliminating arbitrary user input to the model.

  19. Chlorine gas inhalation: human clinical evidence of toxicity and experience in animal models.

    Science.gov (United States)

    White, Carl W; Martin, James G

    2010-07-01

    inhalation have demonstrated evidence of oxidative injury and inflammation. Early epithelial injury, airways hyperresponsiveness, and airway remodeling, likely diminishing over time, have been shown. As in humans, ALI/ARDS can occur, becoming more likely when the upper airways are bypassed. Inhalation models of chlorine toxicity provide unique opportunities for testing potential pharmacologic rescue agents.

  20. Testing an application of a biotic ligand model to predict acute toxicity of metal mixtures to rainbow trout.

    Science.gov (United States)

    Iwasaki, Yuichi; Kamo, Masashi; Naito, Wataru

    2015-04-01

    The authors tested the applicability of a previously developed biotic ligand model (BLM) to predict acute toxicity of single metals and metal mixtures (cadmium, lead, and zinc) to rainbow trout fry (Oncorhynchus mykiss) from a single available dataset. The BLM used in the present study hypothesizes that metals inhibit an essential cation (calcium) and organisms die as a result of its deficiency, leading to an assumption that the proportion of metal-binding ligand (f) is responsible for the toxic effects of metals on the survival of rainbow trout. The f value is a function of free-ion concentrations of metals computed by a chemical speciation model, and the function has affinity constants as model parameters. First, the survival effects of single metals were statistically modeled separately (i.e., f-survival relationship) by using the generalized linear mixed model with binomial distribution. The modeled responses of survival rates to f overlapped reasonably irrespective of metals tested, supporting the theoretical prediction from the BLM that f-survival relationships are comparable regardless of metal species. The authors thus developed the generalized linear mixed model based on all data pooled across the single-metal tests. The best-fitted model well predicted the survival responses observed in mixture tests (r = 0.97), providing support for the applicability of the BLM to predict effects of metal mixtures. © 2014 SETAC.

  1. A dynamic approach for the impact of a toxic gas dispersion hazard considering human behaviour and dispersion modelling.

    Science.gov (United States)

    Lovreglio, Ruggiero; Ronchi, Enrico; Maragkos, Georgios; Beji, Tarek; Merci, Bart

    2016-11-15

    The release of toxic gases due to natural/industrial accidents or terrorist attacks in populated areas can have tragic consequences. To prevent and evaluate the effects of these disasters different approaches and modelling tools have been introduced in the literature. These instruments are valuable tools for risk managers doing risk assessment of threatened areas. Despite the significant improvements in hazard assessment in case of toxic gas dispersion, these analyses do not generally include the impact of human behaviour and people movement during emergencies. This work aims at providing an approach which considers both modelling of gas dispersion and evacuation movement in order to improve the accuracy of risk assessment for disasters involving toxic gases. The approach is applied to a hypothetical scenario including a ship releasing Nitrogen dioxide (NO2) on a crowd attending a music festival. The difference between the results obtained with existing static methods (people do not move) and a dynamic approach (people move away from the danger) which considers people movement with different degrees of sophistication (either a simple linear path or more complex behavioural modelling) is discussed. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Test of theoretical models for ultrafast heterogeneous electron ...

    Indian Academy of Sciences (India)

    Administrator

    (UHV) chambers, each equipped with a load-lock port, were employed for preparing and characteriz- ing the samples. A mobile UHV chamber served as the shuttle ..... there is no automatic transition to adiabatic electron transfer for high electronic coupling strength and the excitation of high energy vibrational modes can not.

  3. Developing Argumentation Strategies in Electronic Dialogs: Is Modeling Effective?

    Science.gov (United States)

    Mayweg-Paus, Elisabeth; Macagno, Fabrizio; Kuhn, Deanna

    2016-01-01

    The study presented here examines how interacting with a more capable interlocutor influences use of argumentation strategies in electronic discourse. To address this question, 54 young adolescents participating in an intervention centered on electronic peer dialogs were randomly assigned to either an experimental or control condition. In both…

  4. Spatial analysis of toxic emissions in LCA: a sub-continental nested USEtox model with freshwater archetypes.

    Science.gov (United States)

    Kounina, Anna; Margni, Manuele; Shaked, Shanna; Bulle, Cécile; Jolliet, Olivier

    2014-08-01

    This paper develops continent-specific factors for the USEtox model and analyses the accuracy of different model architectures, spatial scales and archetypes in evaluating toxic impacts, with a focus on freshwater pathways. Inter-continental variation is analysed by comparing chemical fate and intake fractions between sub-continental zones of two life cycle impact assessment models: (1) the nested USEtox model parameterized with sub-continental zones and (2) the spatially differentiated IMPACTWorld model with 17 interconnected sub-continental regions. Substance residence time in water varies by up to two orders of magnitude among the 17 zones assessed with IMPACTWorld and USEtox, and intake fraction varies by up to three orders of magnitude. Despite this variation, the nested USEtox model succeeds in mimicking the results of the spatially differentiated model, with the exception of very persistent volatile pollutants that can be transported to polar regions. Intra-continental variation is analysed by comparing fate and intake fractions modelled with the a-spatial (one box) IMPACT Europe continental model vs. the spatially differentiated version of the same model. Results show that the one box model might overestimate chemical fate and characterisation factors for freshwater eco-toxicity of persistent pollutants by up to three orders of magnitude for point source emissions. Subdividing Europe into three archetypes, based on freshwater residence time (how long it takes water to reach the sea), improves the prediction of fate and intake fractions for point source emissions, bringing them within a factor five compared to the spatial model. We demonstrated that a sub-continental nested model such as USEtox, with continent-specific parameterization complemented with freshwater archetypes, can thus represent inter- and intra-continental spatial variations, whilst minimizing model complexity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Electron kinetics modeling in a weakly ionized gas

    International Nuclear Information System (INIS)

    Boeuf, Jean-Pierre

    1985-01-01

    This work presents some features of electron kinetics in a weakly ionized gas. After a summary of the basis and recent developments of the kinetic theory, and a review of the most efficient numerical techniques for solving the Boltzmann equation, several aspects of electron motion in gases are analysed. Relaxation phenomena toward equilibrium under a uniform electric field, and the question of the existence of the hydrodynamic regime are first studied. The coupling between electron kinetics and chemical kinetics due to second kind collisions in Nitrogen is then analysed; a quantitative description of the evolution of the energy balance, accounting for electron-molecule as well as molecule-molecule energy transfer is also given. Finally, electron kinetics in space charge distorted, highly non uniform electric fields (glow discharges, streamers propagation) is investigated with microscopic numerical methods based on Boltzmann and Poisson equations. (author) [fr

  6. The improved DGR analytical model of electron density height profile and total electron content in the ionosphere

    OpenAIRE

    Radicella, S. M.; Zhang, M. L.

    1995-01-01

    Tests of the analytical model of the electron density profile originally proposed by G, Di Giovanni and S.M. Radicella (DGR model) have shown the need to introduce improvements in order to obtain a model able to reproduce the ionosphere in a larger spectrum of geophysical and time conditions. The present paper reviews the steps toward such progress and presents the final formulation of the model. It gives also a brief re- view of tests of the improved model done by different authors.

  7. Multiple linear regression models for predicting chronic aluminum toxicity to freshwater aquatic organisms and developing water quality guidelines.

    Science.gov (United States)

    DeForest, David K; Brix, Kevin V; Tear, Lucinda M; Adams, William J

    2018-01-01

    The bioavailability of aluminum (Al) to freshwater aquatic organisms varies as a function of several water chemistry parameters, including pH, dissolved organic carbon (DOC), and water hardness. We evaluated the ability of multiple linear regression (MLR) models to predict chronic Al toxicity to a green alga (Pseudokirchneriella subcapitata), a cladoceran (Ceriodaphnia dubia), and a fish (Pimephales promelas) as a function of varying DOC, pH, and hardness conditions. The MLR models predicted toxicity values that were within a factor of 2 of observed values in 100% of the cases for P. subcapitata (10 and 20% effective concentrations [EC10s and EC20s]), 91% of the cases for C. dubia (EC10s and EC20s), and 95% (EC10s) and 91% (EC20s) of the cases for P. promelas. The MLR models were then applied to all species with Al toxicity data to derive species and genus sensitivity distributions that could be adjusted as a function of varying DOC, pH, and hardness conditions (the P. subcapitata model was applied to algae and macrophytes, the C. dubia model was applied to invertebrates, and the P. promelas model was applied to fish). Hazardous concentrations to 5% of the species or genera were then derived in 2 ways: 1) fitting a log-normal distribution to species-mean EC10s for all species (following the European Union methodology), and 2) fitting a triangular distribution to genus-mean EC20s for animals only (following the US Environmental Protection Agency methodology). Overall, MLR-based models provide a viable approach for deriving Al water quality guidelines that vary as a function of DOC, pH, and hardness conditions and are a significant improvement over bioavailability corrections based on single parameters. Environ Toxicol Chem 2018;37:80-90. © 2017 SETAC. © 2017 SETAC.

  8. In vitro to in vivo extrapolation of effective dosimetry in developmental toxicity testing: Application of a generic PBK modelling approach.

    Science.gov (United States)

    Fragki, Styliani; Piersma, Aldert H; Rorije, Emiel; Zeilmaker, Marco J

    2017-10-01

    Incorporation of kinetics to quantitative in vitro to in vivo extrapolations (QIVIVE) is a key step for the realization of a non-animal testing paradigm, in the sphere of regulatory toxicology. The use of Physiologically-Based Kinetic (PBK) modelling for determining systemic doses of chemicals at the target site is accepted to be an indispensable element for such purposes. Nonetheless, PBK models are usually designed for a single or a group of compounds and are considered demanding, with respect to experimental data needed for model parameterization. Alternatively, we evaluate here the use of a more generic approach, i.e. the so-called IndusChemFate model, which is based on incorporated QSAR model parametrization. The model was used to simulate the in vivo kinetics of three diverse classes of developmental toxicants: triazoles, glycol ethers' alkoxyacetic acid metabolites and phthalate primary metabolites. The model required specific input per each class of compounds. These compounds were previously tested in three alternative assays: the whole-embryo culture (WEC), the zebrafish embryo test (ZET), and the mouse embryonic stem cell test (EST). Thereafter, the PBK-simulated blood levels at toxic in vivo doses were compared to the respective in vitro effective concentrations. Comparisons pertaining to relative potency and potency ranking with integration of kinetics were similar to previously obtained comparisons. Additionally, all three in vitro systems produced quite comparable results, and hence, a combination of alternative tests is still preferable for predicting the endpoint of developmental toxicity in vivo. This approach is put forward as biologically more plausible since plasma concentrations, rather than external administered doses, constitute the most direct in vivo dose metric. Copyright © 2017 Elsevier Inc. All rights reserved.

  9. Dose-adapted salvage radiotherapy after radical prostatectomy based on an erMRI target definition model: toxicity analysis.

    Science.gov (United States)

    Zilli, Thomas; Jorcano, Sandra; Peguret, Nicolas; Caparrotti, Francesca; Hidalgo, Alberto; Khan, Haleem G; Vees, Hansjorg; Weber, Damien C; Miralbell, Raymond

    2014-01-01

    To assess treatment tolerance by patients treated with a dose-adapted salvage radiotherapy (SRT) protocol based on an multiparametric endorectal magnetic resonance imaging (erMRI) failure definition model after radical prostatectomy (RP). A total of 171 prostate cancer patients recurring after RP undergoing erMRI before SRT were analyzed. A median dose of 64 Gy was delivered to the prostatic bed (PB) with, in addition, a boost of 10 Gy to the suspected relapse as visualized on erMRI in 131 patients (76.6%). Genitourinary (GU) and gastrointestinal (GI) toxicities were scored using the RTOG scale. Grade ≥ 3 GU and GI acute toxicity were observed in three and zero patients, respectively. The four-year grade ≥ 2 and ≥ 3 late GU and GI toxicity-free survival rates (109 patients with at least two years of follow-up) were 83.9 ± 4.7% and 87.1 ± 4.2%, and 92.1 ± 3.6% and 97.5 ± 1.7%, respectively. Boost (p = 0.048) and grade ≥ 2 acute GU toxicity (p = 0.008) were independently correlated with grade ≥ 2 late GU toxicity on multivariate analysis. A dose-adapted, erMRI-based SRT approach treating the PB with a boost to the suspected local recurrence may potentially improve the therapeutic ratio by selecting patients that are most likely expected to benefit from SRT doses above 70 Gy as well as by reducing the size of the highest-dose target volume. Further prospective trials are needed to investigate the use of erMRI in SRT as well as the role of dose-adapted protocols and the best fractionation schedule.

  10. Susceptibility and Phase Transitions in the Pseudospin-Electron Model at Weak Coupling

    International Nuclear Information System (INIS)

    Stasyuk, I.V.; Mysakovych, T.S.

    2003-01-01

    The pseudospin-electron model (PEM) is considered in the case of the weak pseudospin-electron coupling. It is shown that the transition to uniform and chess-board phases occurs when the chemical potential is situated near the electron band edges and near the band centre, respectively. The incommensurate phase is realized at the intermediate values of the chemical potential. (author)

  11. Slow electron energy balance for hybrid models of direct-current glow discharges

    Science.gov (United States)

    Eliseev, S. I.; Bogdanov, E. A.; Kudryavtsev, A. A.

    2017-09-01

    In this paper, we present the formulation of slow electron energy balance for hybrid models of direct current (DC) glow discharge. Electrons originating from non-local ionization (secondary) contribute significantly to the energy balance of slow electrons. An approach towards calculating effective energy brought by a secondary electron to the group of slow electrons by means of Coulomb collisions is suggested. The value of effective energy shows a considerable dependence on external parameters of a discharge, such as gas pressure, type, and geometric parameters. The slow electron energy balance was implemented into a simple hybrid model that uses analytical formulation for the description of non-local ionization by fast electrons. Simulations of short (without positive column) DC glow discharge in argon are carried out for a range of gas pressures. Comparison with experimental data showed generally good agreement in terms of current-voltage characteristics, electron density, and electron temperature. Simulations also capture the trend of increasing electron density with decreasing pressure observed in the experiment. Analysis shows that for considered conditions, the product of maximum electron density ne and electron temperature Te in negative glow is independent of gas pressure and depends on the gas type, cathode material, and discharge current. Decreasing gas pressure reduces the heating rate of slow electrons during Coulomb collisions with secondary electrons, which leads to lower values of Te and, in turn, higher maximum ne.

  12. Studying toxicity

    Science.gov (United States)

    Elkus, A.; LeBlanc, L.; Kim, C.; Van Beneden, R.; Mayer, G.

    2006-01-01

    With funding from the George Mitchell Center for the Environment at the University of Maine, a team of scientists used a simple laboratory-based sediment resuspension design, and two well-established aquatic toxicology models, fathead minnows (Pimephales promelas) and zebrafish (Danio rerio), to evaluate if resuspension of Penobscot river sediment significantly elevates the toxicity of river water and to provide preliminary information on the types of chemicals likely to desorb during resuspension. The group collected sediments from two sites with known chemical contamination downstream of the Great Works and Veazie dams. The sediments were examined to determine the dynamics of PAH desorption and degradation under different resuspension frequencies. The scientists used clarified water from resuspension experiments for toxicity tests with the water-flea Ceriodaphnia dubia, and other aquatic test organisms to infer toxicity from sediments from northern California rivers. Data from the study will help ascertain whether metals and/or xenoestrogens are present in the desorption water and give insight into possible avenues of sediment remediation.

  13. Acute toxicity prediction to threatened and endangered species using Interspecies Correlation Estimation (ICE) models

    Science.gov (United States)

    Evaluating contaminant sensitivity of threatened and endangered (listed) species and protectiveness of chemical regulations often depends on toxicity data for commonly tested surrogate species. The U.S. EPA’s Internet application Web-ICE is a suite of Interspecies Correlati...

  14. Toxicity evaluation of prodigiosin from Serratia marcescens in a Caenorhabditis elegans model

    Science.gov (United States)

    Seah, Siew-Wei; Nathan, Sheila; Wan, Kiew-Lian

    2016-11-01

    Serratia marcescens produces several secondary metabolites, including a red antimicrobial pigment, prodigiosin. There is considerable interest in prodigiosin and its derivatives due to their anticancer and immunosuppressive properties. Prodigiosin has also become the main choice of red dye in textiles. As prodigiosin has potentially high commercial value, there is a demand to develop high-throughput and cost-effective bioprocesses for prodigiosin production. However little is still known about its toxicity. This study was carried out to investigate the toxicity effect of prodigiosin. To determine if prodigiosin was potentially toxic to eukaryotic systems, the S. marcescens ATCC 274 wild type (Sma 274) and the non-prodigiosin producer S. marcescens Bizio WF mutant ATCC 29635 (WF mutant) were grown under the optimised conditions for prodigiosin production and fed to the nematode Caenorhabditis elegans. The mean time to death (TDmean) for Sma 274-infected worms assayed on agar was 112.6 hours while the WF mutant culture had a TDmean of 104.4 hours. However, the nematode killing kinetics were not significantly different between the prodigiosin-producing and non-producing S. marcescens strains (p>0.05). In lieu of its non-toxic property, prodigiosin has the potential to be developed for safe therapeutic applications and as a safe environmental friendly bio-dye.

  15. EXAMINATION OF QUINONE TOXICITY USING YEAST SACCHAROMYCES CEREVISIAE MODEL SYSTEM. (R827352C007)

    Science.gov (United States)

    The toxicity of quinones is generally thought to occur by two mechanisms: the formation of covalent bonds with biological molecules by Michael addition chemistry and the catalytic reduction of oxygen to superoxide and other reactive oxygen species (ROS) (redox cycling). In an ...

  16. Screening for angiogenic inhibitors in zebrafish to evaluate a predictive model for developmental vascular toxicity

    Science.gov (United States)

    Chemically-induced vascular toxicity during embryonic development may cause a wide range of adverse effects. To identify putative vascular disrupting chemicals (pVDCs), a predictive signature was constructed from U.S. EPA ToxCast high-throughput screening (HTS) assays that map to...

  17. In vitro and in vivo (cyto)toxicity assays using PVC and LDPE as model materials.

    NARCIS (Netherlands)

    Tienhoven, E A E van; Korbee, D; Schipper, L; Verharen, H W; Jong, W H de

    2006-01-01

    The choice for a biomaterial is partly based on the outcome of (cyto)toxicity assays. The rationales behind the selection of certain parameters, such as cell lines, controls, and animals, were evaluated using a positive and a negative control, and one experimental sample designed to induce

  18. TEARHS - Modelling toxic impacts on the airway system from exposure to fluctuating concentrations

    DEFF Research Database (Denmark)

    Duijm, N.J.; Markert, Frank; Ott, Søren

    2000-01-01

    This report describes Risøs contribution to the TEARHS project. The aim of the TEAHRS project is to develop and assess methodologies to determine the acute toxicity of inhalation of fluctuating concentrations of hazardous substances as a contribution tothe improvement of quantitative risk assessm...

  19. Challenges of 4D(ata Model for Electronic Government

    Directory of Open Access Journals (Sweden)

    Bogdan GHILIC-MICU

    2015-01-01

    Full Text Available Social evolution pyramid, built on the foundation of the ‘90s capitalist society, lead to the emergence of the informational society – years 1990 to 2005 – and knowledge society – years 2005 to 2020. The literature starts using a new concept, a new form of association – artificial intelligence society – foreseen to be established in the next time frame. All these developments of human society and translations or leaps (most of the times apparently timeless were, are and will be possible only due to the advancing information and communications technologies. The leap to Democracy 3.0, based on information and communication technologies prompts to a radical change in the majority of the classical concepts targeting society structure and the way it is guided and controlled. Thus, concepts become electronic concepts (or e-concepts through the use of new technologies. E-concepts keep the essence of the classical principles of liberty and democracy, adding a major aspect of the new way of communication and spreading ideas between people. The main problem is to quantify, analyze and foresee the way technological changes will influence not only the economic system, but also the daily life of the individual and the society. Unfortunately (or maybe fortunately, depending on the point of view, all these evolutions and technological and social developments are as many challenges for the governments of the world. In this paper we will highlight only four of the challenges facing the governments, grouped in a structured model with the following specific concepts: Big Data, Social Data, Linked Data and Mobile Data. This is an emerging paradigm of the information and communication technology supporting national and global eGovernment projects.

  20. A new theoretical model for scattering of electrons by molecules. 1

    International Nuclear Information System (INIS)

    Peixoto, E.M.A.; Mu-tao, L.; Nogueira, J.C.

    1975-01-01

    A new theoretical model for electron-molecule scattering is suggested. The e-H 2 scattering is studied and the superiority of the new model over the commonly used Independent Atom Model (IAM) is demonstrated. Comparing theoretical and experimental data for 40keV electrons scattered by H 2 utilizing the new model, its validity is proved, while Partial Wave and First Born calculations, employing the Independent Atom Model, strongly deviated from the experiment [pt

  1. Predicting acute copper toxicity to valve closure behavior in the freshwater clam Corbicula fluminea supports the biotic ligand model.

    Science.gov (United States)

    Liao, Chung-Min; Jou, Li-John; Lin, Chieh-Ming; Chiang, Kuo-Chin; Yeh, Ching-Hung; Chou, Berry Yun-Hua

    2007-06-01

    The objective of this paper is to employ biotic ligand model (BLM) to link between acute copper (Cu) toxicity and its effect on valve closure behavior of freshwater clam Corbicula fluminea in order to further support for the BLM that potentially offers a rapid and cost-effective method to conduct the acute toxicity tests for freshwater clam exposed to waterborne Cu. Reanalysis of published experimental data of C. fluminea closure daily rhythm and dose-response profiles based on the laboratory-acclimated clams showed that a BLM-based Hill model best described the free Cu(2+)-activity-valve closure response relationships. Our proposed Cu-BLM-Corbicula model shows that free ionic form of waterborne Cu binds specifically to a biotic ligand (i.e., clam gills) and impairs normal valve closure behavior, indicating that a fixed-level of metal accumulation at a biotic ligand is required to elicit specific biological effects. With derived mechanistic-based Cu-BLM-Corbicula model, we show that the site-specific EC50(t) and valve closure behavior at any integrated time can be well predicted, indicating that our model has the potential to develop a biomonitoring system as a bioassay tool to on-line measure waterborne Cu levels in aquatic systems. Our results confirm that BLM can be improved to analytically and rigorously describe the bioavailable fraction of metal causing toxicity to valve closure behavior in freshwater C. fluminea. We suggest that the Cu-BLM-Corbicula model can be used to assist in developing technically defensible site-specific water quality criteria and performing ecological risk assessment and to promote more focused and efficient uses of resources in the regulation and control of metals and the protection of the aquatic ecosystems.

  2. Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow).

    Science.gov (United States)

    Papa, Ester; Villa, Fulvio; Gramatica, Paola

    2005-01-01

    The use of Quantitative Structure-Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)(96h) in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new statistically validated QSAR models to predict the aquatic toxicity of chemicals classified according to their MOA and in a unique general model. The applied multiple linear regression approach (ordinary least squares) is based on theoretical molecular descriptor variety (1D, 2D, and 3D, from DRAGON package, and some calculated logP). The best combination of modeling descriptors was selected by the Genetic Algorithm-Variable Subset Selection procedure. The robustness and the predictive performance of the proposed models was verified using both internal (cross-validation by LOO, bootstrap, Y-scrambling) and external statistical validations (by splitting the original data set into training and validation sets by Kohonen-artificial neural networks (K-ANN)). The model applicability domain (AD) was checked by the leverage approach to verify prediction reliability.

  3. EDUCATIONAL COMPLEX ON ELECTRICAL ENGINEERING AND ELECTRONICS BASED ON MODELING IN PROGRAM TINA

    Directory of Open Access Journals (Sweden)

    Vladimir A. Alekhin

    2014-01-01

    Full Text Available The educational complex on the electrical engineering and electronics has been developed. It contains a course of lectures and lecture notes in the electronic form, a new computer laboratory practical work and practical training. All electronic manuals are based on modeling of electric and electronic circuits in the new effective program TINA. The educational complex is being successfully used in educational process on internal and distant learning. 

  4. Toxicity and genotoxicity of the quaternary ammonium compound benzalkonium chloride (BAC) using Daphnia magna and Ceriodaphnia dubia as model systems.

    Science.gov (United States)

    Lavorgna, Margherita; Russo, Chiara; D'Abrosca, Brigida; Parrella, Alfredo; Isidori, Marina

    2016-03-01

    The toxicity and genotoxicity of the cationic surfactant benzalkonium chloride (BAC) were studied using Daphnia magna and Ceriodaphnia dubia as model systems. Acute and chronic toxicity testing were performed according to the international standard guidelines and the genotoxicity was detected through the comet assay on cells from whole organisms in vivo exposed. Acute effects occurred at concentrations in the order of tens of μg/L in D. magna and hundreds of μg/L in C. dubia. Chronic effects were found at one order of magnitude less than short-term effects maintaining the same difference in sensitivity between D. magna and C. dubia. BAC induced relevant DNA damage, in both cladocerans; the lowest adverse effect levels were 0.4 and 4 ng/L for D. magna and C. dubia, respectively. As these effective concentrations are far lower than BAC occurrence in surface waters (units of μg/L) a concerning environmental risk cannot be excluded. The findings of this study showed that D. magna and C. dubia, could be used as model organisms to detect acute and chronic toxicity as well as genotoxicity at the whole organism level. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Microbiota-mediated modulation of organophosphate insecticide toxicity by species-dependent lactobacilli interactions in aDrosophila melanogasterinsect model.

    Science.gov (United States)

    Daisley, Brendan A; Trinder, Mark; McDowell, Tim W; Collins, Stephanie L; Sumarah, Mark W; Reid, Gregor

    2018-02-23

    Despite benefits to the global food supply and agricultural economies, pesticides are believed to pose a threat to both human and wildlife health. Chlorpyrifos (CP), a commonly used organophosphate insecticide, has poor target-specificity and causes acute neurotoxicity in a wide range of species via suppression of acetylcholinesterase. This effect is exacerbated 10- to 100-fold by chlorpyrifos-oxon (CPO), a principal metabolite of CP. Since many animal-associated symbiont microorganisms are known to hydrolyze CP into CPO, we used a Drosophila melanogaster insect model to investigate the hypothesis that indigenous and probiotic bacteria could affect CP metabolism and toxicity. Antibiotic-treated and germ-free D. melanogaster lived significantly longer than their conventionally-reared counterparts when exposed to 10 μM CP. Drosophila melanogaster gut-derived Lactobacillus plantarum , but not Acetobacter indonesiensis, was shown to metabolize CP. Liquid chromatography tandem-mass spectrometry confirmed that the L. plantarum isolate preferentially metabolized CP into CPO when grown in CP-spiked culture media. Further experiments showed that mono-associating germ-free D. melanogaster with the L. plantarum isolate could re-establish conventional-like sensitivity to CP. Interestingly, supplementation with human probiotic Lactobacillus rhamnosus GG (a strain that binds but does not metabolize CP) significantly increased survival of CP-exposed germ-free D. melanogaster This suggests strain-specific differences in CP metabolism may exist among lactobacilli and emphasizes the need for further investigation. In summary, these results suggest: a) CPO formation by the gut microbiota can have biologically relevant consequences on the host, and b) probiotic lactobacilli may be beneficial in reducing in vivo CP toxicity. IMPORTANCE An understudied area of research is how the microbiota (microorganisms living in/on an animal) affect the metabolism and toxic outcome of environmental

  6. A text-based data mining and toxicity prediction modeling system for a clinical decision support in radiation oncology: A preliminary study

    Science.gov (United States)

    Kim, Kwang Hyeon; Lee, Suk; Shim, Jang Bo; Chang, Kyung Hwan; Yang, Dae Sik; Yoon, Won Sup; Park, Young Je; Kim, Chul Yong; Cao, Yuan Jie

    2017-08-01

    The aim of this study is an integrated research for text-based data mining and toxicity prediction modeling system for clinical decision support system based on big data in radiation oncology as a preliminary research. The structured and unstructured data were prepared by treatment plans and the unstructured data were extracted by dose-volume data image pattern recognition of prostate cancer for research articles crawling through the internet. We modeled an artificial neural network to build a predictor model system for toxicity prediction of organs at risk. We used a text-based data mining approach to build the artificial neural network model for bladder and rectum complication predictions. The pattern recognition method was used to mine the unstructured toxicity data for dose-volume at the detection accuracy of 97.9%. The confusion matrix and training model of the neural network were achieved with 50 modeled plans (n = 50) for validation. The toxicity level was analyzed and the risk factors for 25% bladder, 50% bladder, 20% rectum, and 50% rectum were calculated by the artificial neural network algorithm. As a result, 32 plans could cause complication but 18 plans were designed as non-complication among 50 modeled plans. We integrated data mining and a toxicity modeling method for toxicity prediction using prostate cancer cases. It is shown that a preprocessing analysis using text-based data mining and prediction modeling can be expanded to personalized patient treatment decision support based on big data.

  7. Modeling of adsorption of toxic chromium on natural and surface modified lightweight expanded clay aggregate (LECA)

    Energy Technology Data Exchange (ETDEWEB)

    Kalhori, Ebrahim Mohammadi, E-mail: zarrabi62@yahoo.com [Department of Environmental Health Engineering, Faculty of Health, Alborz University of Medical Sciences, P.O. Box No: 31485/561, Alborz, Karaj (Iran, Islamic Republic of); Yetilmezsoy, Kaan, E-mail: yetilmez@yildiz.edu.tr [Department of Environmental Engineering, Faculty of Civil Engineering, Yildiz Technical University, 34220 Davutpasa, Esenler, Istanbul (Turkey); Uygur, Nihan, E-mail: uygur.n@gmail.com [Department of Environmental Engineering, Faculty of Engineering, Adiyaman University, 02040 Altinsehir, Adiyaman (Turkey); Zarrabi, Mansur, E-mail: mansor62@gmail.com [Department of Environmental Health Engineering, Faculty of Health, Alborz University of Medical Sciences, P.O. Box No: 31485/561, Alborz, Karaj (Iran, Islamic Republic of); Shmeis, Reham M. Abu, E-mail: r.abushmeis@yahoo.com [Department of Basic Pharmaceutical Sciences, Faculty of Pharmacy, Isra University, PO Box 140753, code 11814, Amman (Jordan)

    2013-12-15

    Lightweight Expanded Clay Aggregate (LECA) modified with an aqueous solution of magnesium chloride MgCl{sub 2} and hydrogen peroxide H{sub 2}O{sub 2} was used to remove Cr(VI) from aqueous solutions. The adsorption properties of the used adsorbents were investigated through batch studies, Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), X-ray Fluorescence Spectroscopy (XRF), and Fourier Transform Infrared (FTIR) spectroscopy. The effect created by magnesium chloride on the modification of the LECA surface was greater than that of hydrogen peroxide solution and showed a substantial increase in the specific surface area which has a value of 76.12 m{sup 2}/g for magnesium chloride modified LECA while the values of 53.72 m{sup 2}/g, and 11.53 m{sup 2}/g were found for hydrogen peroxide modified LECA and natural LECA, respectively. The extent of surface modification with enhanced porosity in modified LECA was apparent from the recorded SEM patterns. XRD and FTIR studies of themodified LECA surface did not show any structural distortion. The adsorption kinetics was found to follow the modified Freundlich kinetic model and the equilibrium data fitted the Sips and Dubinin-Radushkevich equations better than other models. Maximum sorption capacities were found to be 198.39, 218.29 and 236.24 mg/g for natural LECA, surface modified LECA with H{sub 2}O{sub 2} and surface modified LECA with MgCl{sub 2}, respectively. Adsorbents were found to have only a weak effect on conductivity and turbidity of aqueous solutions. Spent natural and surface modified LECA with MgCl{sub 2} was best regenerated with HCl solution, while LECA surface modified with H{sub 2}O{sub 2} was best regenerated with HNO{sub 3} concentrated solution. Thermal method showed a lower regeneration percentage for all spent adsorbents.

  8. Electronic Modeling and Design for Extreme Temperatures Project

    Data.gov (United States)

    National Aeronautics and Space Administration — We propose to develop electronics for operation at temperatures that range from -230oC to +130oC. This new technology will minimize the requirements for external...

  9. Electronic Modeling and Design for Extreme Temperatures, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — We propose to develop electronics for operation at temperatures that range from -230oC to +130oC. This new technology will minimize the requirements for external...

  10. New two-fluid (localized + band electron) model for manganites

    Indian Academy of Sciences (India)

    Two types of eg electronic states arise in doped manganites (due to strong JT coupling, strong U, filling conditions, …): Localized, with JT distortion, do not hop; Without distortion, hop and form a band ...

  11. A Comparative Study of Spectral Auroral Intensity Predictions From Multiple Electron Transport Models

    Science.gov (United States)

    Grubbs, Guy; Michell, Robert; Samara, Marilia; Hampton, Donald; Hecht, James; Solomon, Stanley; Jahn, Jorg-Micha

    2018-01-01

    It is important to routinely examine and update models used to predict auroral emissions resulting from precipitating electrons in Earth's magnetotail. These models are commonly used to invert spectral auroral ground-based images to infer characteristics about incident electron populations when in situ measurements are unavailable. In this work, we examine and compare auroral emission intensities predicted by three commonly used electron transport models using varying electron population characteristics. We then compare model predictions to same-volume in situ electron measurements and ground-based imaging to qualitatively examine modeling prediction error. Initial comparisons showed differences in predictions by the GLobal airglOW (GLOW) model and the other transport models examined. Chemical reaction rates and radiative rates in GLOW were updated using recent publications, and predictions showed better agreement with the other models and the same-volume data, stressing that these rates are important to consider when modeling auroral processes. Predictions by each model exhibit similar behavior for varying atmospheric constants, energies, and energy fluxes. Same-volume electron data and images are highly correlated with predictions by each model, showing that these models can be used to accurately derive electron characteristics and ionospheric parameters based solely on multispectral optical imaging data.

  12. Electron injector for high-voltage model of collective accelerator

    International Nuclear Information System (INIS)

    Belikov, V.V.; Zvyagintsev, A.V.; Lymar', A.G.; Martynenko, P.A.; Khizhnyak, N.A.

    1987-01-01

    The design and test results of an electron gun with the beam compression and axial hole aimed at collective acceleration are presented. The electron gun is tested at 150 kV, the pulse duration being 12 ms. The hallow beam has 10 mm in diameter, with 1 mm thick wall, that corresponds to the compression degree of 200. The beam microperveance is 4.5 mA/V 3/2

  13. Modeling U-Shaped Exposure-Response Relationships for Agents that Demonstrate Toxicity Due to Both Excess and Deficiency.

    Science.gov (United States)

    Milton, Brittany; Farrell, Patrick J; Birkett, Nicholas; Krewski, Daniel

    2017-02-01

    Essential elements such as copper and manganese may demonstrate U-shaped exposure-response relationships due to toxic responses occurring as a result of both excess and deficiency. Previous work on a copper toxicity database employed CatReg, a software program for categorical regression developed by the U.S. Environmental Protection Agency, to model copper excess and deficiency exposure-response relationships separately. This analysis involved the use of a severity scoring system to place diverse toxic responses on a common severity scale, thereby allowing their inclusion in the same CatReg model. In this article, we present methods for simultaneously fitting excess and deficiency data in the form of a single U-shaped exposure-response curve, the minimum of which occurs at the exposure level that minimizes the probability of an adverse outcome due to either excess or deficiency (or both). We also present a closed-form expression for the point at which the exposure-response curves for excess and deficiency cross, corresponding to the exposure level at which the risk of an adverse outcome due to excess is equal to that for deficiency. The application of these methods is illustrated using the same copper toxicity database noted above. The use of these methods permits the analysis of all available exposure-response data from multiple studies expressing multiple endpoints due to both excess and deficiency. The exposure level corresponding to the minimum of this U-shaped curve, and the confidence limits around this exposure level, may be useful in establishing an acceptable range of exposures that minimize the overall risk associated with the agent of interest. © 2016 Society for Risk Analysis.

  14. Modelling arsenic toxicity in wheat: Simultaneous application of diffusive gradients in thin films to arsenic and phosphorus in soil

    International Nuclear Information System (INIS)

    Mojsilovic, Ognjen; McLaren, Ron G.; Condron, Leo M.

    2011-01-01

    The diffusive gradients in thin films (DGT) technique was evaluated in modelling wheat (Triticum aestivum) arsenic toxicity using a dataset of As-contaminated soil samples (n = 28) collected from former sheep dip sites. Above ground wheat biomass from a 21-day early growth bioassay was adopted as the response variable and the dose-response relationships were modelled using the three-parameter sigmoid equation. The DGT-derived effective soil solution As to P concentration ratios corresponded strongly to the differences in the response variable. With a single sample identified as an outlier, the 95% confidence interval for the effective soil solution As/P molar concentration ratio which resulted in a 50% reduction in the response (EC50) was 0.168-0.360. While the DGT-derived soil measure of As/P ratio was shown as a promising phytotoxicity predictor, the influence of P nutrition on the dose-response relationship deserves further consideration. - Highlights: → We measure the labile As and P in long-term As-contaminated soils using DGT. → We assess soil As toxicity in wheat using an early growth bioassay. → Wheat biomass corresponds strongly to effective soil solution As/P ratio. → Available soil P exhibits an ameliorative effect on As toxicity in wheat. → Response of wheat to available soil As/P ratio appeared sensitive to plant P status. - Diffusive gradient in thin films (DGT) measure of soil arsenic-to-phosphorus ratio provides a promising indicator of arsenic toxicity in wheat.

  15. Impact of Indocyanine Green Concentration, Exposure Time, and Degree of Dissolution in Creating Toxic Anterior Segment Syndrome: Evaluation in a Rabbit Model

    Directory of Open Access Journals (Sweden)

    Tamer Tandogan

    2016-01-01

    Full Text Available Purpose. To investigate the role of indocyanine green (ICG dye as a causative material of toxic anterior segment syndrome (TASS in an experimental rabbit model. Method. Eight eyes of four rabbits were allocated to this study. Capsular staining was performed using ICG dye, after which the anterior chamber was irrigated with a balanced salt solution. The effects of different concentrations (control, 0.25, 0.5, and 1.0%, exposure times (10 and 60 seconds, and the degree of dissolution (differently vortexed were investigated. The analysis involved anterior segment photography, ultrasound pachymetry, prostaglandin assay (PGE2 Parameter Assay, R&D systems, Inc., and scanning electron microscopy of each iris. Result. There was no reaction in the control eye. A higher aqueous level of PGE2 and more severe inflammatory reaction were observed in cases of eyes with higher concentration, longer exposure time, and poorly dissolved dye. Additionally, scanning electron microscopy revealed larger and coarser ICG particles. Conclusion. TASS occurrence may be associated with the concentration, exposure time, and degree of dissolution of ICG dye during cataract surgery.

  16. A transdisciplinary model to inform randomized clinical trial methods for electronic cigarette evaluation

    Directory of Open Access Journals (Sweden)

    Alexa A. Lopez

    2016-03-01

    Full Text Available Abstract Background This study is a systematic evaluation of a novel tobacco product, electronic cigarettes (ECIGs using a two-site, four-arm, 6-month, parallel-group randomized controlled trial (RCT with a follow-up to 9 months. Virginia Commonwealth University is the primary site and Penn State University is the secondary site. This RCT design is important because it is informed by analytical work, clinical laboratory results, and qualitative/quantitative findings regarding the specific ECIG products used. Methods Participants (N = 520 will be randomized across sites and must be healthy smokers of >9 cigarettes for at least one year, who have not had a quit attempt in the prior month, are not planning to quit in the next 6 months, and are interested in reducing cigarette intake. Participants will be randomized into one of four 24-week conditions: a cigarette substitute that does not produce an inhalable aerosol; or one of three ECIG conditions that differ by nicotine concentration 0, 8, or 36 mg/ml. Blocked randomization will be accomplished with a 1:1:1:1 ratio of condition assignments at each site. Specific aims are to: characterize ECIG influence on toxicants, biomarkers, health indicators, and disease risk; determine tobacco abstinence symptom and adverse event profile associated with real-world ECIG use; and examine the influence of ECIG use on conventional tobacco product use. Liquid nicotine concentration-related differences on these study outcomes are predicted. Participants and research staff in contact with participants will be blinded to the nicotine concentration in the ECIG conditions. Discussion Results from this study will inform knowledge concerning ECIG use as well as demonstrate a model that may be applied to other novel tobacco products. The model of using prior empirical testing of ECIG devices should be considered in other RCT evaluations. Trial registration TRN: NCT02342795 , registered December 16, 2014.

  17. Engine modeling and control modeling and electronic management of internal combustion engines

    CERN Document Server

    Isermann, Rolf

    2014-01-01

    The increasing demands for internal combustion engines with regard to fuel consumption, emissions and driveability lead to more actuators, sensors and complex control functions. A systematic implementation of the electronic control systems requires mathematical models from basic design through simulation to calibration. The book treats physically-based as well as models based experimentally on test benches for gasoline (spark ignition) and diesel (compression ignition) engines and uses them for the design of the different control functions. The main topics are: - Development steps for engine control - Stationary and dynamic experimental modeling - Physical models of intake, combustion, mechanical system, turbocharger, exhaust, cooling, lubrication, drive train - Engine control structures, hardware, software, actuators, sensors, fuel supply, injection system, camshaft - Engine control methods, static and dynamic feedforward and feedback control, calibration and optimization, HiL, RCP, control software developm...

  18. Using a matter wave model to study the structure of the electron inside an atom

    Science.gov (United States)

    Chang, Donald

    In Bohr's atomic model, the atom was conceptually modeled as a miniature solar system. With the development of the Schrödinger equation, the wave function of the electron inside an atom becomes much better known. But the electron is still regarded as a pointed object; according to the Copenhagen Interpretation, the wave function is thought to describe only the probability of finding the electron. Such an interpretation, however, has raised some conceptual questions. For example, how can a point-like electron form a chemical bond between neighboring atoms? In an attempt to overcome this difficulty, we use a matter wave theory to model the structure of an electron inside the atom. This model is inspired by noticing the similarity between a free electron and a photon; both particles behave like a corpuscular object as well as a physical wave. Thus, we hypothesize that, like the photon, an electron is an excitation wave of a real physical field. Based on this hypothesis, we have derived a basic wave equation for the free electron. We show that, in the presence of an electrical potential, this basic wave equation can lead to the Schrödinger equation. This work implies that the solution of the Schrödinger equation actually represents the physical waves of the electron. Thus, the electron inside the atom should behave more like a topologically distributive wave than a pointed object. In this presentation, we will discuss the advantages and limitations of this model.

  19. Toxicity evaluation of silver nanoparticles synthesized by chemical and green route in different experimental models.

    Science.gov (United States)

    Vasanth, Shakila Banu; Kurian, Gino A

    2017-12-01

    With the increased exposure of silver nanoparticles (AgNPs) to human beings, the risk and safety should be considered. In this study, nephro-toxicity of AgNPs prepared by chemical and green route (aqueous extract of Desmodium gangeticum root) in rat, proximal epithelial cell lines and renal mitochondria was evaluated. AgNPs (100 mg/kg) were administered orally to the wistar rats. After 15 d, we observed significant changes in the renal architecture of both AgNPs, supported by the urine and blood chemistry data. Further, exposure towards renal epithelial cells and renal mitochondria also confirm the toxic similarities between the AgNPs synthesized from two routes.

  20. A New Model for Predicting Acute Mucosal Toxicity in Head-and-Neck Cancer Patients Undergoing Radiotherapy With Altered Schedules

    International Nuclear Information System (INIS)

    Strigari, Lidia; Pedicini, Piernicola; D’Andrea, Marco; Pinnarò, Paola; Marucci, Laura; Giordano, Carolina; Benassi, Marcello

    2012-01-01

    Purpose: One of the worst radiation-induced acute effects in treating head-and-neck (HN) cancer is grade 3 or higher acute (oral and pharyngeal) mucosal toxicity (AMT), caused by the killing/depletion of mucosa cells. Here we aim to testing a predictive model of the AMT in HN cancer patients receiving different radiotherapy schedules. Methods and Materials: Various radiotherapeutic schedules have been reviewed and classified as tolerable or intolerable based on AMT severity. A modified normal tissue complication probability (NTCP) model has been investigated to describe AMT data in radiotherapy regimens, both conventional and altered in dose and overall treatment time (OTT). We tested the hypothesis that such a model could also be applied to identify intolerable treatment and to predict AMT. This AMT NTCP model has been compared with other published predictive models to identify schedules that are either tolerable or intolerable. The area under the curve (AUC) was calculated for all models, assuming treatment tolerance as the gold standard. The correlation between AMT and the predicted toxicity rate was assessed by a Pearson correlation test. Results: The AMT NTCP model was able to distinguish between acceptable and intolerable schedules among the data available for the study (AUC = 0.84, 95% confidence interval = 0.75-0.92). In the equivalent dose at 2 Gy/fraction (EQD2) vs OTT space, the proposed model shows a trend similar to that of models proposed by other authors, but was superior in detecting some intolerable schedules. Moreover, it was able to predict the incidence of ≥G3 AMT. Conclusion: The proposed model is able to predict ≥G3 AMT after HN cancer radiotherapy, and could be useful for designing altered/hypofractionated schedules to reduce the incidence of AMT.

  1. Alternative developmental toxicity models for assessing the in vivo embryotoxicity of azoles

    OpenAIRE

    Dimopoulou, Myrto

    2018-01-01

    The implementation of regulations for protecting both humans and the environment from potential chemical health hazards, as well as the increase of global pressure for reducing, refining and replacing animal experiments promote the development and application of alternatives to in vivo developmental toxicity studies. Due to the complexity of the reproductive cycle, combined in vitro approaches, focusing on morphological, molecular and toxicokinetic parameters, could better define the developm...

  2. Studies on mechanisms of toxicity of polycyclic aromatic hydrocarbons using in vitro models

    Czech Academy of Sciences Publication Activity Database

    Vondráček, Jan; Machala, M.

    2005-01-01

    Roč. 149, č. 1 (2005), s. 11 ISSN 1213-8118. [10. Interdisciplinary Czech and Slovak Toxicological Conference. 14.09.2005-16.09.2005, Olomouc] R&D Projects: GA ČR(CZ) GA525/03/1527; GA AV ČR(CZ) KJB6004407 Institutional research plan: CEZ:AV0Z50040507 Keywords : polycyclic aromatic hydrocarbons * toxicity * intercellular communication Subject RIV: BO - Biophysics

  3. Toxicity evaluation of biodegradable chitosan nanoparticles using a zebrafish embryo model

    OpenAIRE

    Hu YL; Qi W; Han F; Shao JZ; Gao JQ

    2011-01-01

    Yu-Lan Hu1, Wang Qi1, Feng Han2, Jian-Zhong Shao3, Jian-Qing Gao11Institute of Pharmaceutics, College of Pharmaceutical Sciences, 2Institute of Pharmacology, Toxicology and Biochemical Pharmaceutics, 3College of Life Sciences, Key Laboratory for Cell and Gene Engineering of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang, People's Republic of ChinaBackground: Although there are a number of reports regarding the toxicity evaluation of inorganic nanoparticles, knowledge on bi...

  4. Real-Time Robust Adaptive Modeling and Scheduling for an Electronic Commerce Server

    Science.gov (United States)

    Du, Bing; Ruan, Chun

    With the increasing importance and pervasiveness of Internet services, it is becoming a challenge for the proliferation of electronic commerce services to provide performance guarantees under extreme overload. This paper describes a real-time optimization modeling and scheduling approach for performance guarantee of electronic commerce servers. We show that an electronic commerce server may be simulated as a multi-tank system. A robust adaptive server model is subject to unknown additive load disturbances and uncertain model matching. Overload control techniques are based on adaptive admission control to achieve timing guarantees. We evaluate the performance of the model using a complex simulation that is subjected to varying model parameters and massive overload.

  5. Screening for angiogenic inhibitors in zebrafish to evaluate a predictive model for developmental vascular toxicity.

    Science.gov (United States)

    Tal, Tamara; Kilty, Claire; Smith, Andrew; LaLone, Carlie; Kennedy, Brendán; Tennant, Alan; McCollum, Catherine W; Bondesson, Maria; Knudsen, Thomas; Padilla, Stephanie; Kleinstreuer, Nicole

    2017-06-01

    Chemically-induced vascular toxicity during embryonic development may cause a wide range of adverse effects. To identify putative vascular disrupting chemicals (pVDCs), a predictive pVDC signature was constructed from 124 U.S. EPA ToxCast high-throughput screening (HTS) assays and used to rank 1060 chemicals for their potential to disrupt vascular development. Thirty-seven compounds were selected for targeted testing in transgenic Tg(kdrl:EGFP) and Tg(fli1:EGFP) zebrafish embryos to identify chemicals that impair developmental angiogenesis. We hypothesized that zebrafish angiogenesis toxicity data would correlate with human cell-based and cell-free in vitro HTS ToxCast data. Univariate statistical associations used to filter HTS data based on correlations with zebrafish angiogenic inhibition in vivo revealed 132 total significant associations, 33 of which were already captured in the pVDC signature, and 689 non-significant assay associations. Correlated assays were enriched in cytokine and extracellular matrix pathways. Taken together, the findings indicate the utility of zebrafish assays to evaluate an HTS-based predictive toxicity signature and also provide an experimental basis for expansion of the pVDC signature with novel HTS assays. Published by Elsevier Inc.

  6. Acute and subchronic toxicity assessment model of Ferula assa-foetida gum in rodents

    Directory of Open Access Journals (Sweden)

    Ayman Goudah

    2015-05-01

    Full Text Available Aim: The present study was performed to investigate acute and subchronic oral toxicity of Ferula assa-foetida gum (28 days in Sprague Dawley rats. Materials and Methods: Acute oral administration of F. assa-foetida was done as a single bolus dose up to 5 g/kg in mice and subchronic toxicity study for 28 days was done by oral administration at doses of 0 (control and 250 mg/kg in Sprague Dawley rats. Results: The obtained data revealed that oral administration of F. assa-foetida extract in rats for 28 successive days had no significant changes on body weight, body weight gain, the hematological parameters in rats all over the period of the experiment, and there are no significant increases in the activity of aspartate aminotransferase, alanine aminotransferase, alkaline phosphatase, creatinine and urea. Liver of treated rats showed mild changes as thrombosis and sinusoidal leukocytosis. It also showed portal infiltration with inflammatory cells, while kidney of treated rat showed an atrophy of glomerular tuft, thickening of parietal layer of Bowman capsule, and focal tubular necrosis. It also showed dilatation and congestion of renal blood vessels. Conclusion: We concluded that F. assa-foetida gum had broad safety and little toxicity for short term use in dose of 250 mg/kg.

  7. Acute and subchronic toxicity assessment model of Ferula assa-foetida gum in rodents.

    Science.gov (United States)

    Goudah, Ayman; Abdo-El-Sooud, Khaled; Yousef, Manal A

    2015-05-01

    The present study was performed to investigate acute and subchronic oral toxicity of Ferula assa-foetida gum (28 days) in Sprague Dawley rats. Acute oral administration of F. assa-foetida was done as a single bolus dose up to 5 g/kg in mice and subchronic toxicity study for 28 days was done by oral administration at doses of 0 (control) and 250 mg/kg in Sprague Dawley rats. The obtained data revealed that oral administration of F. assa-foetida extract in rats for 28 successive days had no significant changes on body weight, body weight gain, the hematological parameters in rats all over the period of the experiment, and there are no significant increases in the activity of aspartate aminotransferase, alanine aminotransferase, alkaline phosphatase, creatinine and urea. Liver of treated rats showed mild changes as thrombosis and sinusoidal leukocytosis. It also showed portal infiltration with inflammatory cells, while kidney of treated rat showed an atrophy of glomerular tuft, thickening of parietal layer of Bowman capsule, and focal tubular necrosis. It also showed dilatation and congestion of renal blood vessels. We concluded that F. assa-foetida gum had broad safety and little toxicity for short term use in dose of 250 mg/kg.

  8. Overscreening-underscreening transition in the two-channel Kondo model induced by electron-electron repulsion

    International Nuclear Information System (INIS)

    Zhang Yumei; Chen Hong.

    1995-09-01

    The effects of the repulsion between the electrons on the two-channel Kondo problem are studied by use of the bosonization technique. Following Emery and Kivelson, we define a special case in the spin density wave sector, in which the impurity spin is actually detached from the dynamics of the electrons. The model is thus mapped to a local Sine-Gordon system. For weak repulsion, the basic features of the overscreening picture are maintained. However, at sufficient strong repulsion the system is driven into the weak coupling regime, hence an overscreening-underscreening transition emerges. (author). 22 refs

  9. Development of QSAR models using artificial neural network analysis for risk assessment of repeated-dose, reproductive, and developmental toxicities of cosmetic ingredients.

    Science.gov (United States)

    Hisaki, Tomoka; Aiba Née Kaneko, Maki; Yamaguchi, Masahiko; Sasa, Hitoshi; Kouzuki, Hirokazu

    2015-04-01

    Use of laboratory animals for systemic toxicity testing is subject to strong ethical and regulatory constraints, but few alternatives are yet available. One possible approach to predict systemic toxicity of chemicals in the absence of experimental data is quantitative structure-activity relationship (QSAR) analysis. Here, we present QSAR models for prediction of maximum "no observed effect level" (NOEL) for repeated-dose, developmental and reproductive toxicities. NOEL values of 421 chemicals for repeated-dose toxicity, 315 for reproductive toxicity, and 156 for developmental toxicity were collected from Japan Existing Chemical Data Base (JECDB). Descriptors to predict toxicity were selected based on molecular orbital (MO) calculations, and QSAR models employing multiple independent descriptors as the input layer of an artificial neural network (ANN) were constructed to predict NOEL values. Robustness of the models was indicated by the root-mean-square (RMS) errors after 10-fold cross-validation (0.529 for repeated-dose, 0.508 for reproductive, and 0.558 for developmental toxicity). Evaluation of the models in terms of the percentages of predicted NOELs falling within factors of 2, 5 and 10 of the in-vivo-determined NOELs suggested that the model is applicable to both general chemicals and the subset of chemicals listed in International Nomenclature of Cosmetic Ingredients (INCI). Our results indicate that ANN models using in silico parameters have useful predictive performance, and should contribute to integrated risk assessment of systemic toxicity using a weight-of-evidence approach. Availability of predicted NOELs will allow calculation of the margin of safety, as recommended by the Scientific Committee on Consumer Safety (SCCS).

  10. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    International Nuclear Information System (INIS)

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  11. Toxicity challenges in environmental chemicals: Prediction of human plasma protein binding through quantitative structure-activity relationship (QSAR) models (2016 IVIVE Workshop Proceedings)

    Science.gov (United States)

    Physiologically based pharmacokinetic (PBPK) models bridge the gap between in vitro assays and in vivo effects by accounting for the adsorption, distribution, metabolism, and excretion of xenobiotics, which is especially useful in the assessment of human toxicity. Quantitative st...

  12. Final Report for 'Modeling Electron Cloud Diagnostics for High-Intensity Proton Accelerators'

    International Nuclear Information System (INIS)

    Veitzer, Seth A.

    2009-01-01

    Electron clouds in accelerators such as the ILC degrade beam quality and limit operating efficiency. The need to mitigate electron clouds has a direct impact on the design and operation of these accelerators, translating into increased cost and reduced performance. Diagnostic techniques for measuring electron clouds in accelerating cavities are needed to provide an assessment of electron cloud evolution and mitigation. Accurate numerical modeling of these diagnostics is needed to validate the experimental techniques. In this Phase I, we developed detailed numerical models of microwave propagation through electron clouds in accelerating cavities with geometries relevant to existing and future high-intensity proton accelerators such as Project X and the ILC. Our numerical techniques and simulation results from the Phase I showed that there was a high probability of success in measuring both the evolution of electron clouds and the effects of non-uniform electron density distributions in Phase II.

  13. Evaluation of toxicity and removal of color in textile effluent treated with electron beam; Avaliacao da toxicidade e remocao da cor de um efluente textil tratado com feixe de eletrons

    Energy Technology Data Exchange (ETDEWEB)

    Morais, Aline Viana de

    2015-07-01

    The textile industry is among the main activities Brazil, being relevant in number of jobs, quantity and diversity of products and mainly by the volume of water used in industrial processes and effluent generation. These effluents are complex mixtures which are characterized by the presence of dyes, surfactants, metal sequestering agents, salts and other potentially toxic chemicals for the aquatic biota. Considering the lack of adequate waste management to these treatments, new technologies are essential in highlighting the advanced oxidation processes such as ionizing radiation electron beam. This study includes the preparation of a standard textile effluent chemical laboratory and its treatment by electron beam from electron accelerator in order to reduce the toxicity and intense staining resulting from Cl. Blue 222 dye. The treatment caused a reduction in toxicity to exposed organisms with 34.55% efficiency for the Daphnia similis micro crustacean and 47.83% for Brachionus plicatilis rotifer at a dose of 2.5 kGy. The Vibrio fischeri bacteria obtained better results after treatment with a dose of 5 kGy showing 57.29% efficiency. Color reduction was greater than 90% at a dose of 2.5 kGy. This experiment has also carried out some preliminary tests on the sensitivity of the D. similis and V. fischeri organisms to exposure of some of the products used in this bleaching and dyeing and two water reuse simulations in new textile processing after the treating the effluent with electron beam. (author)

  14. Enhanced antitumor efficacy and reduced systemic toxicity of sulfatide-containing nanoliposomal doxorubicin in a xenograft model of colorectal cancer.

    Directory of Open Access Journals (Sweden)

    Jia Lin

    Full Text Available Sulfatide is a glycosphingolipid known to interact with several extracellular matrix proteins, such as tenascin-C which is overexpressed in many types of cancer including that of the colon. In view of the limited success of chemotherapy in colorectal cancer and high toxicity of doxorubicin (DOX, a sulfatide-containing liposome (SCL encapsulation approach was taken to overcome these barriers. This study assessed the in vitro cytotoxicity, biodistribution, therapeutic efficacy and systemic toxicity in vivo of sulfatide-containing liposomal doxorubicin (SCL-DOX using human colonic adenocarcinoma HT-29 xenograft as the experimental model. In vitro, SCL-DOX was shown to be delivered into the nuclei and displayed prolonged retention compared with the free DOX. The use of this nanodrug delivery system to deliver DOX for treatment of tumor-bearing mice produced a much improved therapeutic efficacy in terms of tumor growth suppression and extended survival in contrast to the free drug. Furthermore, treatment of tumor-bearing mice with SCL-DOX resulted in a lower DOX uptake in the principal sites of toxicity of the free drug, namely the heart and skin, as well as reduced myelosuppression and diminished cardiotoxicity. Such natural lipid-guided nanodrug delivery systems may represent a new strategy for the development of effective anticancer chemotherapeutics targeting the tumor microenvironment for both primary tumor and micrometastases.

  15. Therapeutic modulation of eIF2α phosphorylation rescues TDP-43 toxicity in amyotrophic lateral sclerosis disease models.

    Science.gov (United States)

    Kim, Hyung-Jun; Raphael, Alya R; LaDow, Eva S; McGurk, Leeanne; Weber, Ross A; Trojanowski, John Q; Lee, Virginia M-Y; Finkbeiner, Steven; Gitler, Aaron D; Bonini, Nancy M

    2014-02-01

    Amyotrophic lateral sclerosis (ALS) is a fatal, late-onset neurodegenerative disease primarily affecting motor neurons. A unifying feature of many proteins associated with ALS, including TDP-43 and ataxin-2, is that they localize to stress granules. Unexpectedly, we found that genes that modulate stress granules are strong modifiers of TDP-43 toxicity in Saccharomyces cerevisiae and Drosophila melanogaster. eIF2α phosphorylation is upregulated by TDP-43 toxicity in flies, and TDP-43 interacts with a central stress granule component, polyA-binding protein (PABP). In human ALS spinal cord neurons, PABP accumulates abnormally, suggesting that prolonged stress granule dysfunction may contribute to pathogenesis. We investigated the efficacy of a small molecule inhibitor of eIF2α phosphorylation in ALS models. Treatment with this inhibitor mitigated TDP-43 toxicity in flies and mammalian neurons. These findings indicate that the dysfunction induced by prolonged stress granule formation might contribute directly to ALS and that compounds that mitigate this process may represent a novel therapeutic approach.

  16. Therapeutic modulation of eIF2α-phosphorylation rescues TDP-43 toxicity in amyotrophic lateral sclerosis disease models

    Science.gov (United States)

    Kim, Hyung-Jun; Raphael, Alya R.; LaDow, Eva S.; McGurk, Leeanne; Weber, Ross; Trojanowski, John Q.; Lee, Virginia M.-Y.; Finkbeiner, Steven; Gitler, Aaron D.; Bonini, Nancy M.

    2014-01-01

    Amyotrophic lateral sclerosis (ALS) is a fatal, late-onset neurodegenerative disease primarily impacting motor neurons. A unifying feature of many proteins associated with ALS, including TDP-43 and Ataxin-2, is that they localize to stress granules. Unexpectedly, we found that genes that modulate stress granules are striking modifiers of TDP-43 toxicity in Saccharomyces cerevisiae and Drosophila melanogaster, eIF2α phosphorylation is upregulated by TDP-43 toxicity in flies, and TDP-43 interacts with a central stress granule component polyA binding protein (PABP). In human ALS spinal cord neurons, PABP accumulates abnormally, suggesting that prolonged stress granule dysfunction may contribute to pathogenesis. We investigated the efficacy of a small molecule inhibitor of eIF2α-phosphorylation in ALS models. This treatment mitigated TDP-43 toxicity in flies and mammalian neurons. These findings indicate that dysfunction induced by prolonged stress granule formation may contribute directly to ALS and that compounds that mitigate this process may represent a novel therapeutic approach. PMID:24336168

  17. Disrupting self-assembly and toxicity of amyloidogenic protein oligomers by "molecular tweezers" - from the test tube to animal models.

    Science.gov (United States)

    Attar, Aida; Bitan, Gal

    2014-01-01

    Despite decades of research, therapy for diseases caused by abnormal protein folding and aggregation (amyloidoses) is limited to treatment of symptoms and provides only temporary and moderate relief to sufferers. The failure in developing successful disease-modifying drugs for amyloidoses stems from the nature of the targets for such drugs - primarily oligomers of amyloidogenic proteins, which are distinct from traditional targets, such as enzymes or receptors. The oligomers are metastable, do not have well-defined structures, and exist in dynamically changing mixtures. Therefore, inhibiting the formation and toxicity of these oligomers likely will require out-of-the-box thinking and novel strategies. We review here the development of a strategy based on targeting the combination of hydrophobic and electrostatic interactions that are key to the assembly and toxicity of amyloidogenic proteins using lysine (K)-specific "molecular tweezers" (MTs). Our discussion includes a survey of the literature demonstrating the important role of K residues in the assembly and toxicity of amyloidogenic proteins and the development of a lead MT derivative called CLR01, from an inhibitor of protein aggregation in vitro to a drug candidate showing effective amelioration of disease symptoms in animal models of Alzheimer's and Parkinson's diseases.

  18. Testing strategies for embryo-fetal toxicity of human pharmaceuticals. Animal models vs. in vitro approaches: a workshop report.

    Science.gov (United States)

    van der Laan, Jan Willem; Chapin, Robert E; Haenen, Bert; Jacobs, Abigail C; Piersma, Aldert

    2012-06-01

    Reproductive toxicity testing is characterized by high animal use. For registration of pharmaceutical compounds, developmental toxicity studies are usually conducted in both rat and rabbits. Efforts have been underway for a long time to design alternatives to animal use. Implementation has lagged, partly because of uncertainties about the applicability domain of the alternatives. The reproductive cycle is complex and not all mechanisms of development can be mimicked in vitro. Therefore, efforts are underway to characterize the available alternative tests with regard to the mechanism of action they include. One alternative test is the mouse embryonic stem cell test (EST), which has been studied since the late 1990s. It is a genuine 3R "alternative" assay as it is essentially animal-free. A meeting was held to review the state-of-the-art of various in vitro models for prediction of developmental toxicity. Although the predictivity of individual assays is improving, a battery of several assays is likely to have even higher predictivity, which is necessary for regulatory acceptance. The workshop concluded that an important first step is a thorough survey of the existing rat and rabbit studies, to fully characterize the frequency of responses and the types of effects seen. At the same time, it is important to continue the optimization of in vitro assays. As more experience accumulates, the optimal conditions, assay structure, and applicability of the alternative assays are expected to emerge. Copyright © 2012 Elsevier Inc. All rights reserved.

  19. Developmental toxicity assessment of common excipients using a stem cell-based in vitro morphogenesis model.

    Science.gov (United States)

    Yuan, Chloe J; Marikawa, Yusuke

    2017-11-01

    Various chemical compounds can inflict developmental toxicity when sufficiently high concentrations are exposed to embryos at the critical stages of development. Excipients, such as coloring agents and preservatives, are pharmacologically inactive ingredients that are included in various medications, foods, and cosmetics. However, concentrations that may adversely affect embryo development are largely unknown for most excipients. Here, the lowest observed adverse effect level (LOAEL) to inflict developmental toxicity was assessed for three coloring agents (allura red, brilliant blue, and tartrazine) and three preservatives (butylated hydroxyanisole, metabisulfite, and methylparaben). Adverse impact of a compound exposure was determined using the stem cell-based in vitro morphogenesis model, in which three-dimensional cell aggregates, or embryoid bodies (EBs), recapitulate embryonic processes of body axis elongation and patterning. LOAEL to impair EB morphogenesis was 200 μM for methylparaben, 400 μM for butylated hydroxyanisole, 600 μM for allura red and brilliant blue, and 1000 μM for metabisulfite. Gene expression analyses of excipient-treated EBs revealed that butylated hydroxyanisole and methylparaben significantly altered profiles of developmental regulators involved in axial elongation and patterning of the body. The present study may provide a novel in vitro approach to investigate potential developmental toxicity of common excipients with mechanistic insights. Copyright © 2017 Elsevier Ltd. All rights reserved.

  20. Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nenov, Artur, E-mail: Artur.Nenov@unibo.it; Giussani, Angelo; Segarra-Martí, Javier; Jaiswal, Vishal K. [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Rivalta, Ivan [Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France); Cerullo, Giulio [Dipartimento di Fisica, Politecnico di Milano, IFN-CNR, Piazza Leonardo Da Vinci 32, IT-20133 Milano (Italy); Mukamel, Shaul [Department of Chemistry, University of California, Irvine, California 92697-2025 (United States); Garavelli, Marco, E-mail: marco.garavelli@unibo.it, E-mail: marco.garavelli@ens-lyon.fr [Dipartimento di Chimica “G. Ciamician,” Università di Bologna, Via Selmi 2, IT-40126 Bologna (Italy); Université de Lyon, CNRS, Institut de Chimie de Lyon, École Normale Supérieure de Lyon, 46 Allée d’Italie, F-69364 Lyon Cedex 07 (France)

    2015-06-07

    Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited via the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040–1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide

  1. Modeling the high-energy electronic state manifold of adenine: Calibration for nonlinear electronic spectroscopy

    Science.gov (United States)

    Nenov, Artur; Giussani, Angelo; Segarra-Martí, Javier; Jaiswal, Vishal K.; Rivalta, Ivan; Cerullo, Giulio; Mukamel, Shaul; Garavelli, Marco

    2015-06-01

    Pump-probe electronic spectroscopy using femtosecond laser pulses has evolved into a standard tool for tracking ultrafast excited state dynamics. Its two-dimensional (2D) counterpart is becoming an increasingly available and promising technique for resolving many of the limitations of pump-probe caused by spectral congestion. The ability to simulate pump-probe and 2D spectra from ab initio computations would allow one to link mechanistic observables like molecular motions and the making/breaking of chemical bonds to experimental observables like excited state lifetimes and quantum yields. From a theoretical standpoint, the characterization of the electronic transitions in the visible (Vis)/ultraviolet (UV), which are excited via the interaction of a molecular system with the incoming pump/probe pulses, translates into the determination of a computationally challenging number of excited states (going over 100) even for small/medium sized systems. A protocol is therefore required to evaluate the fluctuations of spectral properties like transition energies and dipole moments as a function of the computational parameters and to estimate the effect of these fluctuations on the transient spectral appearance. In the present contribution such a protocol is presented within the framework of complete and restricted active space self-consistent field theory and its second-order perturbation theory extensions. The electronic excited states of adenine have been carefully characterized through a previously presented computational recipe [Nenov et al., Comput. Theor. Chem. 1040-1041, 295-303 (2014)]. A wise reduction of the level of theory has then been performed in order to obtain a computationally less demanding approach that is still able to reproduce the characteristic features of the reference data. Foreseeing the potentiality of 2D electronic spectroscopy to track polynucleotide ground and excited state dynamics, and in particular its expected ability to provide

  2. Model of the electron spin in stochastic physics

    Science.gov (United States)

    Spavieri, Gianfranco

    1990-01-01

    The electron is conceived here as a complex structure composed of a subparticle that is bound to a nearly circular motion. Although in quantum mechanics the spin is not representable, in classical stochastic physics this corresponds to the angular momentum of the subparticle. In fact, assuming Schrödinger-type hydrodynamic equations of motion for the subparticle, the spin-1/2 representation in configuration space and the corresponding Pauli matrices for the electron are obtained. The Hamiltonian of Pauli's theory as the nonrelativistic limit of Dirac's equation is also derived.

  3. Electronic implementation of associative memory based on neural network models

    Science.gov (United States)

    Moopenn, A.; Lambe, John; Thakoor, A. P.

    1987-01-01

    An electronic embodiment of a neural network based associative memory in the form of a binary connection matrix is described. The nature of false memory errors, their effect on the information storage capacity of binary connection matrix memories, and a novel technique to eliminate such errors with the help of asymmetrical extra connections are discussed. The stability of the matrix memory system incorporating a unique local inhibition scheme is analyzed in terms of local minimization of an energy function. The memory's stability, dynamic behavior, and recall capability are investigated using a 32-'neuron' electronic neural network memory with a 1024-programmable binary connection matrix.

  4. Intravenous Cobinamide, a Novel Cyanide Antidote, versus Hydroxocobalamin in the Treatment of Acute Cyanide Toxicity and Apnea in a Swine (Sus scrofa) Model

    Science.gov (United States)

    2013-02-12

    and severe toxicity. Cobinamide was 5 times as potent as hydroxocobalamin. hydroxocobalamin, cobinamide, cyanide , poisoning , Vitamin B12a, Vit B12...treatment of acute, severe cyanide induced cardiotoxicity of severe hypotension and of cardiac arrest in a swine (Sus Scrofa) model Intravenous...cobinamide, a novel cyanide antidote, versus hydroxocobalamin in the treatment of acute cyanide toxicity and apnea in a swine (Sus Scrofa) model

  5. Analysis of the IMAGE RPI electron density data and CHAMP plasmasphere electron density reconstructions with focus on plasmasphere modelling

    Science.gov (United States)

    Gerzen, T.; Feltens, J.; Jakowski, N.; Galkin, I.; Reinisch, B.; Zandbergen, R.

    2016-09-01

    The electron density of the topside ionosphere and the plasmasphere contributes essentially to the overall Total Electron Content (TEC) budget affecting Global Navigation Satellite Systems (GNSS) signals. The plasmasphere can cause half or even more of the GNSS range error budget due to ionospheric propagation errors. This paper presents a comparative study of different plasmasphere and topside ionosphere data aiming at establishing an appropriate database for plasmasphere modelling. We analyze electron density profiles along the geomagnetic field lines derived from the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE) satellite/Radio Plasma Imager (RPI) records of remote plasma sounding with radio waves. We compare these RPI profiles with 2D reconstructions of the topside ionosphere and plasmasphere electron density derived from GNSS based TEC measurements onboard the Challenging Minisatellite Payload (CHAMP) satellite. Most of the coincidences between IMAGE profiles and CHAMP reconstructions are detected in the region with L-shell between 2 and 5. In general the CHAMP reconstructed electron densities are below the IMAGE profile densities, with median of the CHAMP minus IMAGE residuals around -588 cm-3. Additionally, a comparison is made with electron densities derived from passive radio wave RPI measurements onboard the IMAGE satellite. Over the available 2001-2005 period of IMAGE measurements, the considered combined data from the active and passive RPI operations cover the region within a latitude range of ±60°N, all longitudes, and an L-shell ranging from 1.2 to 15. In the coincidence regions (mainly 2 ⩽ L ⩽ 4), we check the agreement between available active and passive RPI data. The comparison shows that the measurements are well correlated, with a median residual of ∼52 cm-3. The RMS and STD values of the relative residuals are around 22% and 21% respectively. In summary, the results encourage the application of IMAGE RPI data for

  6. Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction.

    Science.gov (United States)

    Xu, Youjun; Pei, Jianfeng; Lai, Luhua

    2017-11-27

    Median lethal death, LD 50 , is a general indicator of compound acute oral toxicity (AOT). Various in silico methods were developed for AOT prediction to reduce costs and time. In this study, we developed an improved molecular graph encoding convolutional neural networks (MGE-CNN) architecture to construct three types of high-quality AOT models: regression model (deepAOT-R), multiclassification model (deepAOT-C), and multitask model (deepAOT-CR). These predictive models highly outperformed previously reported models. For the two external data sets containing 1673 (test set I) and 375 (test set II) compounds, the R 2 and mean absolute errors (MAEs) of deepAOT-R on the test set I were 0.864 and 0.195, and the prediction accuracies of deepAOT-C were 95.5% and 96.3% on test sets I and II, respectively. The two external prediction accuracies of deepAOT-CR are 95.0% and 94.1%, while the R 2 and MAE are 0.861 and 0.204 for test set I, respectively. We then performed forward and backward exploration of deepAOT models for deep fingerprints, which could support shallow machine learning methods more efficiently than traditional fingerprints or descriptors. We further performed automatic feature learning, a key essence of deep learning, to map the corresponding activation values into fragment space and derive AOT-related chemical substructures by reverse mining of the features. Our deep learning architecture for AOT is generally applicable in predicting and exploring other toxicity or property end points of chemical compounds. The two deepAOT models are freely available at http://repharma.pku.edu.cn/DLAOT/DLAOThome.php or http://www.pkumdl.cn/DLAOT/DLAOThome.php .

  7. Variational cellular model of the molecular and crystal electronic structure

    International Nuclear Information System (INIS)

    Ferreira, L.G.; Leite, J.R.

    1977-12-01

    A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

  8. Embedded Cluster Models for Reactivity of the Hydrated Electron

    Czech Academy of Sciences Publication Activity Database

    Uhlig, Frank; Jungwirth, Pavel

    2013-01-01

    Roč. 227, č. 11 (2013), s. 1583-1593 ISSN 0942-9352 R&D Projects: GA ČR GBP208/12/G016 Institutional support: RVO:61388963 Keywords : hydrated electron * clusters * reactivity * ab initio molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.178, year: 2013

  9. MODELING OF ELECTRONIC GASOLINE INJECTION PROCESSES IN TWO STROKE ENGINE

    Directory of Open Access Journals (Sweden)

    Hraivoronskyi, Y.

    2013-06-01

    Full Text Available Basic provision of the processes developed mode, occurring in ignition fuel system with electronically controlled two stroke engine with positive ignition are given. Fuel injection process’ calculation results for the case of placing fuel injector into intake system presented.

  10. A binary logistic regression model for the adoption of electronic ...

    African Journals Online (AJOL)

    Information and Communication Technology (ICT) is fast changing the face and tempo of the banking industry in Nigeria due to the adoption of electronic banking (e-banking). Consequently, most banks, in recent years have committed substantial investment into the development of ICT. This study examined the adoption of ...

  11. The Study of Analytical Model of Library Electronic Resources Usage-A Case of Medical Electronic Resources

    Directory of Open Access Journals (Sweden)

    Chung-Yen Yu

    2014-10-01

    Full Text Available With the advents of internet, the importance of electronic resources is growing. Due to the increasing expensiveness of electronic resources, university libraries normally received budgets from parent institutions annually. They necessarily applied effective and systematic methods for decision making in electronic resources purchase or re-subscription. However, there are some difficulties in practices: First of all, libraries are unable to receive user records; second, the COUNTER statistics does not include details about users and their affiliation. As a result, one cannot conduct advanced user analysis based on the usage of users, institutions, and departments. To overcome the difficulties, this study presents a feasible model to analyze electronic resource usage effectively and flexibly. We set up a proxy server to collect actual usage raw data. By analyzing items in internet browsing records, associated with original library automatic system, this study aims at exploring how to use effective ways to analyze big data of website log data. We also propose the process of how original data to be transformed, cleared, integrated, and demonstrated. This study adopted a medical university library and its subscription of medical electronic resources as a case. Our data analysis includes (1 year of subscription,(2 title of journal, (3 affiliation, (4 subjects, and (5 specific journal requirements, etc. The findings of the study are contributed to obtain further understanding in policy making and user behavior analysis. The integrated data provides multiple applications in informatics research, information behavior, bibliomining, presenting diverse views and extended issues for further discussion.

  12. Vapors produced by electronic cigarettes and e-juices with flavorings induce toxicity, oxidative stress, and inflammatory response in lung epithelial cells and in mouse lung.

    Directory of Open Access Journals (Sweden)

    Chad A Lerner

    Full Text Available Oxidative stress and inflammatory response are the key events in the pathogenesis of chronic airway diseases. The consumption of electronic cigarettes (e-cigs with a variety of e-liquids/e-juices is alarmingly increasing without the unrealized potential harmful health effects. We hypothesized that electronic nicotine delivery systems (ENDS/e-cigs pose health concerns due to oxidative toxicity and inflammatory response in lung cells exposed to their aerosols. The aerosols produced by vaporizing ENDS e-liquids exhibit oxidant reactivity suggesting oxidants or reactive oxygen species (OX/ROS may be inhaled directly into the lung during a "vaping" session. These OX/ROS are generated through activation of the heating element which is affected by heating element status (new versus used, and occurs during the process of e-liquid vaporization. Unvaporized e-liquids were oxidative in a manner dependent on flavor additives, while flavors containing sweet or fruit flavors were stronger oxidizers than tobacco flavors. In light of OX/ROS generated in ENDS e-liquids and aerosols, the effects of ENDS aerosols on tissues and cells of the lung were measured. Exposure of human airway epithelial cells (H292 in an air-liquid interface to ENDS aerosols from a popular device resulted in increased secretion of inflammatory cytokines, such as IL-6 and IL-8. Furthermore, human lung fibroblasts exhibited stress and morphological change in response to treatment with ENDS/e-liquids. These cells also secrete increased IL-8 in response to a cinnamon flavored e-liquid and are susceptible to loss of cell viability by ENDS e-liquids. Finally, exposure of wild type C57BL/6J mice to aerosols produced from a popular e-cig increase pro-inflammatory cytokines and diminished lung glutathione levels which are critical in maintaining cellular redox balance. Thus, exposure to e-cig aerosols/juices incurs measurable oxidative and inflammatory responses in lung cells and tissues that

  13. Cadmium toxicity investigated at the physiological and biophysical levels under environmentally relevant conditions using the aquatic model plant Ceratophyllum demersum

    DEFF Research Database (Denmark)

    Andresen, Elisa; Kappel, Sophie; Stärk, Hans-Joachim

    2016-01-01

    Cadmium (Cd) is an important environmental pollutant and is poisonous to most organisms. We aimed to unravel the mechanisms of Cd toxicity in the model water plant Ceratophyllum demersum exposed to low (nM) concentrations of Cd as are present in nature. Experiments were conducted under......, reactive oxygen species (superoxide and hydrogen peroxide) appeared. Cadmium had negative effects on macrophytes at much lower concentrations than reported previously, emphasizing the importance of studies applying environmentally relevant conditions. A chain of inhibition events could be established....

  14. A human disease model of drug toxicity-induced pulmonary edema in a lung-on-a-chip microdevice.

    Science.gov (United States)

    Huh, Dongeun; Leslie, Daniel C; Matthews, Benjamin D; Fraser, Jacob P; Jurek, Samuel; Hamilton, Geraldine A; Thorneloe, Kevin S; McAlexander, Michael Allen; Ingber, Donald E

    2012-11-07

    Preclinical drug development studies currently rely on costly and time-consuming animal testing because existing cell culture models fail to recapitulate complex, organ-level disease processes in humans. We provide the proof of principle for using a biomimetic microdevice that reconstitutes organ-level lung functions to create a human disease model-on-a-chip that mimics pulmonary edema. The microfluidic device, which reconstitutes the alveolar-capillary interface of the human lung, consists of channels lined by closely apposed layers of human pulmonary epithelial and endothelial cells that experience air and fluid flow, as well as cyclic mechanical strain to mimic normal breathing motions. This device was used to reproduce drug toxicity-induced pulmonary edema observed in human cancer patients treated with interleukin-2 (IL-2) at similar doses and over the same time frame. Studies using this on-chip disease model revealed that mechanical forces associated with physiological breathing motions play a crucial role in the development of increased vascular leakage that leads to pulmonary edema, and that circulating immune cells are not required for the development of this disease. These studies also led to identification of potential new therapeutics, including angiopoietin-1 (Ang-1) and a new transient receptor potential vanilloid 4 (TRPV4) ion channel inhibitor (GSK2193874), which might prevent this life-threatening toxicity of IL-2 in the future.

  15. Multilevel Empirical Bayes Modeling for Improved Estimation of Toxicant Formulations to Suppress Parasitic Sea Lamprey in the Upper Great Lakes

    Science.gov (United States)

    Hatfield, L.A.; Gutreuter, S.; Boogaard, M.A.; Carlin, B.P.

    2011-01-01

    Estimation of extreme quantal-response statistics, such as the concentration required to kill 99.9% of test subjects (LC99.9), remains a challenge in the presence of multiple covariates and complex study designs. Accurate and precise estimates of the LC99.9 for mixtures of toxicants are critical to ongoing control of a parasitic invasive species, the sea lamprey, in the Laurentian Great Lakes of North America. The toxicity of those chemicals is affected by local and temporal variations in water chemistry, which must be incorporated into the modeling. We develop multilevel empirical Bayes models for data from multiple laboratory studies. Our approach yields more accurate and precise estimation of the LC99.9 compared to alternative models considered. This study demonstrates that properly incorporating hierarchical structure in laboratory data yields better estimates of LC99.9 stream treatment values that are critical to larvae control in the field. In addition, out-of-sample prediction of the results of in situ tests reveals the presence of a latent seasonal effect not manifest in the laboratory studies, suggesting avenues for future study and illustrating the importance of dual consideration of both experimental and observational data. ?? 2011, The International Biometric Society.

  16. Application of a generalized linear mixed model to analyze mixture toxicity: survival of brown trout affected by copper and zinc.

    Science.gov (United States)

    Iwasaki, Yuichi; Brinkman, Stephen F

    2015-04-01

    Increased concerns about the toxicity of chemical mixtures have led to greater emphasis on analyzing the interactions among the mixture components based on observed effects. The authors applied a generalized linear mixed model (GLMM) to analyze survival of brown trout (Salmo trutta) acutely exposed to metal mixtures that contained copper and zinc. Compared with dominant conventional approaches based on an assumption of concentration addition and the concentration of a chemical that causes x% effect (ECx), the GLMM approach has 2 major advantages. First, binary response variables such as survival can be modeled without any transformations, and thus sample size can be taken into consideration. Second, the importance of the chemical interaction can be tested in a simple statistical manner. Through this application, the authors investigated whether the estimated concentration of the 2 metals binding to humic acid, which is assumed to be a proxy of nonspecific biotic ligand sites, provided a better prediction of survival effects than dissolved and free-ion concentrations of metals. The results suggest that the estimated concentration of metals binding to humic acid is a better predictor of survival effects, and thus the metal competition at the ligands could be an important mechanism responsible for effects of metal mixtures. Application of the GLMM (and the generalized linear model) presents an alternative or complementary approach to analyzing mixture toxicity. © 2015 SETAC.

  17. A Transport Model for Non-Local Heating of Electrons in ICP Reactors

    Science.gov (United States)

    Chang, C. H.; Bose, Deepak; Arnold, James O. (Technical Monitor)

    1998-01-01

    A new model has been developed for non-local heating of electrons in ICP reactors, based on a hydrodynamic approach. The model has been derived using the electron momentum conservation in azimuthal direction with electromagnetic and frictional forces respectively as driving force and damper of harmonic oscillatory motion of electrons. The resulting transport equations include the convection of azimuthal electron momentum in radial and axial directions, thereby accounting for the non-local effects. The azimuthal velocity of electrons and the resulting electrical current are coupled to the Maxwell's relations, thus forming a self-consistent model for non-local heating. This model is being implemented along with a set of Navier-Stokes equations for plasma dynamics and gas flow to simulate low-pressure (few mTorr's) ICP discharges. Characteristics of nitrogen plasma in a TCP 300mm etch reactor is being studied. The results will be compared against the available Langmuir probe measurements.

  18. The detrimental effect of spontaneous emission in quantum free electron lasers: A discrete Wigner model