WorldWideScience

Sample records for safer chemicals predicting

  1. The business case for transitioning to safer chemicals.

    Science.gov (United States)

    McFadden, Roger D

    2011-01-01

    Emerging domestic and international chemical regulations and a heightened consumer awareness of chemicals of concern in products is challenging American businesses to reevaluate and reconsider their approaches to supply chain management and product design. Some of these companies recognize business opportunities and are responding proactively with innovative strategies and tactics. This article describes steps that Staples Inc., the world's largest office products provider, is taking to meet demand for products that are safer and more sustainable. In trying to meet the demand for safer products, Staples faces significant barriers, including the complexity of supply chains, data gaps, and confidential business information. New collaborations between companies, government, and advocates, and improved tools and criteria for defining safer products enhance the ability of businesses, like Staples, to meet new consumer demands.

  2. Expanding Rational Molecular Design beyond Pharma: Metrics to Guide Safer Chemical Design

    Science.gov (United States)

    The demand for safer, healthier and sustainable products, materials and processes has been increasing over the past several years. Differentiating which chemicals are relatively less hazardous than others, often referred to as “greener” or “sustainable, demands a comprehensive, h...

  3. Advancing alternatives analysis: The role of predictive toxicology in selecting safer chemical products and processes.

    Science.gov (United States)

    Malloy, Timothy; Zaunbrecher, Virginia; Beryt, Elizabeth; Judson, Richard; Tice, Raymond; Allard, Patrick; Blake, Ann; Cote, Ila; Godwin, Hilary; Heine, Lauren; Kerzic, Patrick; Kostal, Jakub; Marchant, Gary; McPartland, Jennifer; Moran, Kelly; Nel, Andre; Ogunseitan, Oladele; Rossi, Mark; Thayer, Kristina; Tickner, Joel; Whittaker, Margaret; Zarker, Ken

    2017-09-01

    Alternatives analysis (AA) is a method used in regulation and product design to identify, assess, and evaluate the safety and viability of potential substitutes for hazardous chemicals. It requires toxicological data for the existing chemical and potential alternatives. Predictive toxicology uses in silico and in vitro approaches, computational models, and other tools to expedite toxicological data generation in a more cost-effective manner than traditional approaches. The present article briefly reviews the challenges associated with using predictive toxicology in regulatory AA, then presents 4 recommendations for its advancement. It recommends using case studies to advance the integration of predictive toxicology into AA, adopting a stepwise process to employing predictive toxicology in AA beginning with prioritization of chemicals of concern, leveraging existing resources to advance the integration of predictive toxicology into the practice of AA, and supporting transdisciplinary efforts. The further incorporation of predictive toxicology into AA would advance the ability of companies and regulators to select alternatives to harmful ingredients, and potentially increase the use of predictive toxicology in regulation more broadly. Integr Environ Assess Manag 2017;13:915-925. © 2017 SETAC. © 2017 SETAC.

  4. An open framework for automated chemical hazard assessment based on GreenScreen for Safer Chemicals: A proof of concept.

    Science.gov (United States)

    Wehage, Kristopher; Chenhansa, Panan; Schoenung, Julie M

    2017-01-01

    GreenScreen® for Safer Chemicals is a framework for comparative chemical hazard assessment. It is the first transparent, open and publicly accessible framework of its kind, allowing manufacturers and governmental agencies to make informed decisions about the chemicals and substances used in consumer products and buildings. In the GreenScreen® benchmarking process, chemical hazards are assessed and classified based on 18 hazard endpoints from up to 30 different sources. The result is a simple numerical benchmark score and accompanying assessment report that allows users to flag chemicals of concern and identify safer alternatives. Although the screening process is straightforward, aggregating and sorting hazard data is tedious, time-consuming, and prone to human error. In light of these challenges, the present work demonstrates the usage of automation to cull chemical hazard data from publicly available internet resources, assign metadata, and perform a GreenScreen® hazard assessment using the GreenScreen® "List Translator." The automated technique, written as a module in the Python programming language, generates GreenScreen® List Translation data for over 3000 chemicals in approximately 30 s. Discussion of the potential benefits and limitations of automated techniques is provided. By embedding the library into a web-based graphical user interface, the extensibility of the library is demonstrated. The accompanying source code is made available to the hazard assessment community. Integr Environ Assess Manag 2017;13:167-176. © 2016 SETAC. © 2016 SETAC.

  5. SWOT analysis for safer carriage of bulk liquid chemicals in tankers.

    Science.gov (United States)

    Arslan, Ozcan; Er, Ismail Deha

    2008-06-15

    The application of strengths, weaknesses, opportunities and threats (SWOT) analysis to formulation of strategy concerned with the safe carriage of bulk liquid chemicals in maritime tankers was examined in this study. A qualitative investigation using SWOT analysis has been implemented successfully for ships that are designed to carry liquid chemicals in bulk. The originality of this study lies in the use of SWOT analysis as a management tool to formulate strategic action plans for ship management companies, ship masters and officers for the carriage of dangerous goods in bulk. With this transportation-based SWOT analysis, efforts were made to explore the ways and means of converting possible threats into opportunities, and changing weaknesses into strengths; and strategic plans of action were developed for safer tanker operation.

  6. Identifying psychosocial variables that predict safer-sex intentions in adolescents and young adults

    Directory of Open Access Journals (Sweden)

    Phil eBrüll

    2016-04-01

    Full Text Available Young people are especially vulnerable to sexually transmitted infections. The triad of deliberate and effective safer-sex behavior encompasses condom use, combined with additional information about a partner’s sexual health, and the kind of sex acts usually performed. To identify psychosocial predictors of young people’s intentions to have safer sex, as related to this triad we conducted an online study with 211 sexually active participants aged between 18 and 24 years. Predictors (i.e. perceived behavioural control, subjective norms and intention taken from Fishbein and Ajzen’s Reasoned Action Approach (RAA, were combined with more distal variables (e.g. behavioral inhibition, sensation seeking, parental monitoring, and knowledge about sexually transmitted infections. Beyond the highly predictive power of RAA variables, additional variance was explained by the number of instances of unprotected sexual intercourse during the last twelve months and reasons for using barrier protection during first sexual intercourse. In particular, past condom nonuse behavior moderated perceived behavioral control related to intended condom use. Further, various distal variables showed significant univariate associations with intentions related to the three behaviors of interest. It may, therefore, be helpful to include measures of past behavior as well as certain additional distal variables in future safer-sex programs designed to promote health sustaining sexual behavior.

  7. Graphene Based Ultra-Capacitors for Safer, More Efficient Energy Storage

    Science.gov (United States)

    Roberson, Luke B.; Mackey, Paul J.; Zide, Carson J.

    2016-01-01

    Current power storage methods must be continuously improved in order to keep up with the increasingly competitive electronics industry. This technological advancement is also essential for the continuation of deep space exploration. Today's energy storage industry relies heavily on the use of dangerous and corrosive chemicals such as lithium and phosphoric acid. These chemicals can prove hazardous to the user if the device is ruptured. Similarly they can damage the environment if they are disposed of improperly. A safer, more efficient alternative is needed across a wide range of NASA missions. One solution would a solid-state carbon based energy storage device. Carbon is a safer, less environmentally hazardous alternative to current energy storage materials. Using the amorphous carbon nanostructure, graphene, this idea of a safer portable energy is possible. Graphene was electrochemically produced in the lab and several coin cell devices were built this summer to create a working prototype of a solid-state graphene battery.

  8. Anger as a moderator of safer sex motivation among low-income urban women.

    Science.gov (United States)

    Schroder, Kerstin E E; Carey, Michael P

    2005-10-01

    Theoretical models suggest that both HIV knowledge and HIV risk perception inform rational decision making and, thus, predict safer sex motivation and behavior. However, the amount of variance explained by knowledge and risk perception is typically small. In this cross-sectional study, we investigated whether the predictive power of HIV knowledge and HIV risk perception on safer sex motivation is affected by trait anger. We hypothesized that anger may disrupt rational decision making, distorting the effects of both HIV knowledge and risk perception on safer sex intentions. Data from 232 low-income, urban women at risk for HIV infection were used to test a path model with past sexual risk behavior, HIV knowledge, and HIV risk perception as predictors of safer sex intentions. Moderator effects of anger on safer sex intentions were tested by simultaneous group comparisons between high-anger and low-anger women (median split). The theoretically expected "rational pattern" was found among low-anger women only, including (a) a positive effect of knowledge on safer sex intentions, and (b) buffer (inhibitor) effects of HIV knowledge and HIV risk perception on the negative path leading from past risk behavior to safer sex intentions. Among high-anger women, an "irrational pattern" emerged, with no effects of HIV knowledge and negative effects of both past risk behavior and HIV risk perception on safer sex intentions. In sum, the results suggest that rational knowledge- and risk-based decisions regarding safer sex may be limited to low-anger women.

  9. CDC Vital Signs: Making Health Care Safer

    Science.gov (United States)

    ... of Page What Can Be Done The Federal government is Implementing activities across all government agencies to ... Making Health Care Safer [PSA – 0:60 seconds] Digital Press Kit: CDC Modeling Predicts Growth of Drug- ...

  10. Green Toxicology – Application of predictive toxicology

    DEFF Research Database (Denmark)

    Vinggaard, Anne Marie; Wedebye, Eva Bay; Taxvig, Camilla

    2014-01-01

    safer chemicals and to identify problematic compounds already in use such as industrial compounds, drugs, pesticides and cosmetics, is required. Green toxicology is the application of predictive toxicology to the production of chemicals with the specific intent of improving their design for hazard...

  11. Anger as a Moderator of Safer Sex Motivation among Low Income Urban Women

    Science.gov (United States)

    Carey, Michael P.

    2005-01-01

    Theoretical models suggest that both HIV knowledge and HIV risk perception inform rational decision-making and, thus, predict safer sex motivation and behavior. However, the amount of variance explained by knowledge and risk perception is typically small. In this cross-sectional study, we investigated whether the predictive power of HIV knowledge and HIV risk perception on safer sex motivation is affected by trait anger. We hypothesized that anger may disrupt rational-decision making, distorting the effects of both HIV knowledge and risk perception on safer sex intentions. Data from 232 low-income, urban women at risk for HIV infection were used to test a path model with past sexual risk behavior, HIV knowledge, and HIV risk perception as predictors of safer sex intentions. Moderator effects of anger on safer sex intentions were tested by simultaneous group comparisons between high-anger and low-anger women (median-split). The theoretically expected “rational pattern” was found among low-anger women only, including (a) a positive effect of knowledge on safer sex intentions, and (b) buffer (inhibitor) effects of HIV knowledge and HIV risk perception on the negative path leading from past risk behavior to safer sex intentions. Among high-anger women, an “irrational pattern” emerged, with no effects of HIV knowledge and negative effects of both past risk behavior and HIV risk perception on safer sex intentions. In sum, the results suggest that rational knowledge and risk-based decisions regarding safer sex may be limited to low-anger women. PMID:16247592

  12. Chemical Function Predictions for Tox21 Chemicals

    Data.gov (United States)

    U.S. Environmental Protection Agency — Random forest chemical function predictions for Tox21 chemicals in personal care products uses and "other" uses. This dataset is associated with the following...

  13. Safer Systems: A NextGen Aviation Safety Strategic Goal

    Science.gov (United States)

    Darr, Stephen T.; Ricks, Wendell R.; Lemos, Katherine A.

    2008-01-01

    The Joint Planning and Development Office (JPDO), is charged by Congress with developing the concepts and plans for the Next Generation Air Transportation System (NextGen). The National Aviation Safety Strategic Plan (NASSP), developed by the Safety Working Group of the JPDO, focuses on establishing the goals, objectives, and strategies needed to realize the safety objectives of the NextGen Integrated Plan. The three goal areas of the NASSP are Safer Practices, Safer Systems, and Safer Worldwide. Safer Practices emphasizes an integrated, systematic approach to safety risk management through implementation of formalized Safety Management Systems (SMS) that incorporate safety data analysis processes, and the enhancement of methods for ensuring safety is an inherent characteristic of NextGen. Safer Systems emphasizes implementation of safety-enhancing technologies, which will improve safety for human-centered interfaces and enhance the safety of airborne and ground-based systems. Safer Worldwide encourages coordinating the adoption of the safer practices and safer systems technologies, policies and procedures worldwide, such that the maximum level of safety is achieved across air transportation system boundaries. This paper introduces the NASSP and its development, and focuses on the Safer Systems elements of the NASSP, which incorporates three objectives for NextGen systems: 1) provide risk reducing system interfaces, 2) provide safety enhancements for airborne systems, and 3) provide safety enhancements for ground-based systems. The goal of this paper is to expose avionics and air traffic management system developers to NASSP objectives and Safer Systems strategies.

  14. SaferProducts API

    Data.gov (United States)

    US Consumer Product Safety Commission — On March 11, 2011, the U.S. Consumer Product Safety Commission launched SaferProducts.gov. This site hosts the agency's new Publicly Available Consumer Product...

  15. Towards Safer Nanomaterials

    DEFF Research Database (Denmark)

    Hjorth, Rune; Baun, Anders

    2014-01-01

    As nanomaterials become more widespread in everything from industrial processes to consumer products, concerns about human and environmental safety are being taken increasingly more seriously. In our research we are working with minimizing the impact and risks of engineered nanomaterials by looking...... or the exposure and optimally both. Examples include the 5 SAFER principles (Morose, 2010) or screenings of early warning signs (Hansen et al., 2013). Taking the full life cycle of nanomaterials into account, the principles of Green chemistry and Green engineering could also prove useful to reduce...... the environmental impact of nanomaterials (Eckelman et al., 2008). Our research interests include the feasibility of “safer-­‐by-­‐design” approaches, the production of greener nanomaterials and operationalization, adaption and creation of frameworks to facilitate safety engineering. Research and insight...

  16. Safer operating conditions and optimal scaling-up process for cyclohexanone peroxide reaction

    International Nuclear Information System (INIS)

    Zang, Na; Qian, Xin-Ming; Liu, Zhen-Yi; Shu, Chi-Min

    2015-01-01

    Highlights: • Thermal hazard of cyclohexanone peroxide reaction was measured by experimental techniques. • Levenberg–Marquardt algorithm was adopted to evaluate kinetic parameters. • Safer operating conditions at laboratory scale were acquired by BDs and TDs. • The verified safer operating conditions were used to obtain the optimal scale-up parameters applied in industrial plants. - Abstract: The cyclohexanone peroxide reaction process, one of the eighteen hazardous chemical processes identified in China, is performed in indirectly cooled semibatch reactors. The peroxide reaction is added to a mixture of hydrogen peroxide and nitric acid, which form heterogeneous liquid–liquid systems. A simple and general procedure for building boundary and temperature diagrams of peroxide process is given here to account for the overall kinetic expressions. Such a procedure has been validated by comparison with experimental data. Thermally safer operating parameters were obtained at laboratory scale, and the scaled-up procedure was performed to give the minimum dosing time in an industrial plant, which is in favor of maximizing industrial reactor productivity. The results are of great significance for governing the peroxide reaction process apart from the thermal runaway region. It also greatly aids in determining optimization on operating parameters in industrial plants.

  17. The Architecture of Chemical Alternatives Assessment.

    Science.gov (United States)

    Geiser, Kenneth; Tickner, Joel; Edwards, Sally; Rossi, Mark

    2015-12-01

    Chemical alternatives assessment is a method rapidly developing for use by businesses, governments, and nongovernment organizations seeking to substitute chemicals of concern in production processes and products. Chemical alternatives assessment is defined as a process for identifying, comparing, and selecting safer alternatives to chemicals of concern (including those in materials, processes, or technologies) on the basis of their hazards, performance, and economic viability. The process is intended to provide guidance for assuring that chemicals of concern are replaced with safer alternatives that are not likely to be later regretted. Conceptually, the assessment methods are developed from a set of three foundational pillars and five common principles. Based on a number of emerging alternatives assessment initiatives, in this commentary, we outline a chemical alternatives assessment blueprint structured around three broad steps: Scope, Assessment, and Selection and Implementation. Specific tasks and tools are identified for each of these three steps. While it is recognized that on-going practice will further refine and develop the method and tools, it is important that the structure of the assessment process remain flexible, adaptive, and focused on the substitution of chemicals of concern with safer alternatives. © 2015 Society for Risk Analysis.

  18. The applicability of chemical alternatives assessment for engineered nanomaterials

    DEFF Research Database (Denmark)

    Hjorth, Rune; Hansen, Steffen Foss; Jacobs, Molly

    2017-01-01

    The use of alternatives assessment to substitute hazardous chemicals with inherently safer options is gaining momentum worldwide as a legislative and corporate strategy to minimize consumer, occupational, and environmental risks. Engineered nanomaterials represent an interesting case......, such as the use of mechanistic toxicity screens and control banding tools, alternatives assessment can be adapted to evaluate engineered nanomaterials both as potential substitutes for chemicals of concern and to ensure safer nanomaterials are incorporated in the design of new products. This article is protected...... for alternatives assessment approaches as they can be considered both emerging “chemicals” of concern, as well as potentially safer alternatives to hazardous chemicals. However, comparing the hazards of nanomaterials to traditional chemicals or to other nanomaterials is challenging and critical elements...

  19. Prediction of Chemical Function: Model Development and ...

    Science.gov (United States)

    The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (HT) screening-level exposures developed under ExpoCast can be combined with HT screening (HTS) bioactivity data for the risk-based prioritization of chemicals for further evaluation. The functional role (e.g. solvent, plasticizer, fragrance) that a chemical performs can drive both the types of products in which it is found and the concentration in which it is present and therefore impacting exposure potential. However, critical chemical use information (including functional role) is lacking for the majority of commercial chemicals for which exposure estimates are needed. A suite of machine-learning based models for classifying chemicals in terms of their likely functional roles in products based on structure were developed. This effort required collection, curation, and harmonization of publically-available data sources of chemical functional use information from government and industry bodies. Physicochemical and structure descriptor data were generated for chemicals with function data. Machine-learning classifier models for function were then built in a cross-validated manner from the descriptor/function data using the method of random forests. The models were applied to: 1) predict chemi

  20. Predicting degradability of organic chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Finizio, A; Vighi, M [Milan Univ. (Italy). Ist. di Entomologia Agraria

    1992-05-01

    Degradability, particularly biodegradability, is one of the most important factors governing the persistence of pollutants in the environment and consequently influencing their behavior and toxicity in aquatic and terrestrial ecosystems. The need for reliable persistence data in order to assess the environmental fate and hazard of chemicals by means of predictive approaches, is evident. Biodegradability tests are requested by the EEC directive on new chemicals. Neverthless, degradation tests are not easy to carry out and data on existing chemicals are very scarce. Therefore, assessing the fate of chemicals in the environment from the simple study of their structure would be a useful tool. Rates of degradation are a function of the rates of a series of processes. Correlation between degradation rates and structural parameters are will be facilitated if one of the processes is rate determining. This review is a survey of studies dealing with relationships between structure and biodegradation of organic chemicals, to identify the value and limitations of this approach.

  1. A real-life example of choosing an inherently safer process option

    International Nuclear Information System (INIS)

    Study, Karen

    2007-01-01

    While choosing an inherently safer alternative may seem straightforward, sometimes what seems to be the most obvious alternative may not provide the best risk reduction. The process designer must maintain a broad perspective to be able to recognize all potential hazards when evaluating design options. All aspects of operation such as start-up, shut-down, utility failure, as well as normal operation should be considered. Choosing the inherently safer option is best accomplished early in the option selection phase of a project; however, recycle back to the option selection phase may be needed if an option is not thoroughly evaluated early in the process. In this paper, a project to supply ammonia to a catalytic reactor will be reviewed. During the course of the project, an 'inherently safer' alternative was selected and later discarded due to issues uncovered during the detail design phase. The final option chosen will be compared to (1) the original design and (2) the initial 'inherently safer' alternative. The final option was inherently safer than both the original design and the initial 'inherently safer' alternative even though the design team initially believed that it would not be

  2. SAFERE: Southern African Feminist Review

    African Journals Online (AJOL)

    Feminism and Masculinity in an African Capitalist Context: · EMAIL FULL TEXT EMAIL FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. Mwenda G. Ntarangwi, 19-32. http://dx.doi.org/10.4314/safere.v3i1.23948 ...

  3. Shopping for a safer car

    Science.gov (United States)

    2010-01-01

    This brochure provides some helpful tips on what to look for when shopping for a safer car. Automakers are increasingly advertising the safety features of their cars. The problem is sorting out their claims and zeroing in on the safety features that ...

  4. Safer v. Estate of Pack.

    Science.gov (United States)

    1996-07-11

    The Superior Court of New Jersey, Appellate Division, recognized "a physician's duty to warn those known to be at risk of avoidable harm from a genetically transmissible condition." During the 1950s, Dr. George Pack treated Donna Shafer's father for a cancerous blockage of the colon and multiple polyposis. In 1990, Safer was diagnosed with the same condition, which she claims is inherited, and, if not diagnosed and treated, invariably will lead to metastic colorectal cancer. Safer alleged that Dr. Pack knew the hereditary nature of the disease, yet failed to warn the immediate family, thus breaching his professional duty to warn. The court did not follow the analysis of the trial court, that a physician has no legal duty to warn the child of a patient of the genetic risk of disease because no physician and patient relationship exists between the doctor and the child.

  5. Safer-drinking strategies used by chronically homeless individuals with alcohol dependence.

    Science.gov (United States)

    Grazioli, Véronique S; Hicks, Jennifer; Kaese, Greta; Lenert, James; Collins, Susan E

    2015-07-01

    Chronically homeless individuals with alcohol dependence experience severe alcohol-related consequences. It is therefore important to identify factors that might be associated with reduced alcohol-related harm, such as the use of safer-drinking strategies. Whereas effectiveness of safer-drinking strategies has been well-documented among young adults, no studies have explored this topic among more severely affected populations, such as chronically homeless individuals with alcohol dependence. The aims of this study were thus to qualitatively and quantitatively document safer-drinking strategies used in this population. Participants (N=31) were currently or formerly chronically homeless individuals with alcohol dependence participating in a pilot study of extended-release naltrexone and harm-reduction counseling. At weeks 0 and 8, research staff provided a list of safer-drinking strategies for participants to endorse. Implementation of endorsed safer-drinking strategies was recorded at the next appointment. At both time points, strategies to buffer the effects of alcohol on the body (e.g., eating prior to and during drinking) were most highly endorsed, followed by changing the manner in which one drinks (e.g., spacing drinks), and reducing alcohol consumption. Quantitative analyses indicated that all participants endorsed safer-drinking strategies, and nearly all strategies were implemented (80-90% at weeks 0 and 8, respectively). These preliminary findings indicate that chronically homeless people with alcohol dependence use strategies to reduce harm associated with their drinking. Larger randomized controlled trials are needed to test whether interventions that teach safer-drinking strategies may reduce overall alcohol-related harm in this population. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

    Energy Technology Data Exchange (ETDEWEB)

    Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

    2015-01-15

    There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

  7. Viral Transmissions: Safer Sex Videos, Disability, and Queer Politics

    Directory of Open Access Journals (Sweden)

    Karisa Butler-Wall

    2016-12-01

    Full Text Available Bringing disability studies into conversation with queer histories of AIDS activism, this article examines the relationship between disability and queer politics in safer sex videos created by AIDS activists in the 1980s. As a form of what the author terms "guerrilla biopolitics," safer sex videos insisted on the viability of queer life and sexual expression at a historical moment of intense homophobia and sex negativity. At the same time, the vision of sexual health and identity they offered risked reproducing racialized and classed ideologies of ableism. Seeking to "crip" our understandings of safer sex discourses and practices, this study explores how risk reduction techniques have been historically linked to imperatives of compulsory able-bodiedness, precluding alternative expressions of queer/crip life.

  8. Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India); Gupta, Shikha; Rai, Premanjali [Academy of Scientific and Innovative Research, Council of Scientific and Industrial Research, New Delhi (India); Environmental Chemistry Division, CSIR-Indian Institute of Toxicology Research, Post Box 80, Mahatma Gandhi Marg, Lucknow 226 001 (India)

    2013-10-15

    Robust global models capable of discriminating positive and non-positive carcinogens; and predicting carcinogenic potency of chemicals in rodents were developed. The dataset of 834 structurally diverse chemicals extracted from Carcinogenic Potency Database (CPDB) was used which contained 466 positive and 368 non-positive carcinogens. Twelve non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals and nonlinearity in the data were evaluated using Tanimoto similarity index and Brock–Dechert–Scheinkman statistics. Probabilistic neural network (PNN) and generalized regression neural network (GRNN) models were constructed for classification and function optimization problems using the carcinogenicity end point in rat. Validation of the models was performed using the internal and external procedures employing a wide series of statistical checks. PNN constructed using five descriptors rendered classification accuracy of 92.09% in complete rat data. The PNN model rendered classification accuracies of 91.77%, 80.70% and 92.08% in mouse, hamster and pesticide data, respectively. The GRNN constructed with nine descriptors yielded correlation coefficient of 0.896 between the measured and predicted carcinogenic potency with mean squared error (MSE) of 0.44 in complete rat data. The rat carcinogenicity model (GRNN) applied to the mouse and hamster data yielded correlation coefficient and MSE of 0.758, 0.71 and 0.760, 0.46, respectively. The results suggest for wide applicability of the inter-species models in predicting carcinogenic potency of chemicals. Both the PNN and GRNN (inter-species) models constructed here can be useful tools in predicting the carcinogenicity of new chemicals for regulatory purposes. - Graphical abstract: Figure (a) shows classification accuracies (positive and non-positive carcinogens) in rat, mouse, hamster, and pesticide data yielded by optimal PNN model. Figure (b) shows generalization and predictive

  9. Feminism, Anthropology and Androcentrism | Ntarangwi | SAFERE ...

    African Journals Online (AJOL)

    SAFERE: Southern African Feminist Review. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 4, No 1 (2000) >. Log in or Register to get access to full text downloads.

  10. Safer childbirth: a rights-based approach.

    Science.gov (United States)

    Boama, Vincent; Arulkumaran, Sabaratnam

    2009-08-01

    The Millennium Development Goals (MDGs) set very high targets for women's reproductive health through reductions in maternal and infant mortality, among other things. Reductions in maternal mortality and morbidity can be achieved through various different approaches, such as the confidential review of maternal deaths, use of evidence-based treatments and interventions, using a health systems approach, use of information technology, global and regional partnerships, and making pregnancy safer through initiatives that increase the focus on human rights. A combination of these and other approaches can have a synergistic impact on reductions in maternal mortality. This paper highlights some of the current global efforts on safer pregnancy with a focus on reproductive rights. We encourage readers to do more in every corner of the world to advocate for women's reproductive rights and, in this way, we may achieve the MDGs by 2015.

  11. Gaming for Safer Sex: Young German and Turkish People Report No Specific Culture-Related Preferences Toward Educational Games Promoting Safer Sex.

    Science.gov (United States)

    Brüll, Phil; Ruiter, Robert A C; Wiers, Reinout W; Kok, Gerjo

    2016-12-01

    Comprehensive sex education programs specifically designed for adolescents and young adults that take into account gender norms and cultural background have shown promise as a means of countering the high sexually transmitted infection rate in young people. Recently, digital gaming interventions delivered on computers or mobile devices have emerged as another way to promote safer sex behavior in a young population. Tailoring these computer-based interventions to their target population has been recognized to increase positive behavior outcomes. In this qualitative study, we investigated whether young female and male adults from two different cultural backgrounds (all living in Germany) would have different preferences and needs in relation to an educational game promoting safer sex. We conducted four semistructured focus group interviews comprising open-ended questions with male and female participants who had either a German or a Turkish background. In total, 20 individuals, aged between 18 and 22 years, from two socially diverse and ethnically mixed vocational schools in Germany participated. Independent of cultural background and gender, participants preferred a real-world design with a first-person visual perspective over a fantasy-like third-person perspective. Furthermore, they preferred highly customizable avatars. All participants mentioned the importance of including an alcohol-intoxicated avatar and most participants wanted there to be additional information available about various safer sex approaches and about the use of different barrier protection methods. Males and females reported similar preferences for the design of an educational game promoting safer sex, with the only difference being exactly how the topic of having sexual intercourse should be addressed in the game. Males preferred a direct approach, whereas females had a preference for treating this subject more sympathetically. Educational games offer anonymity and can provide young people

  12. An integrated multi-label classifier with chemical-chemical interactions for prediction of chemical toxicity effects.

    Science.gov (United States)

    Liu, Tao; Chen, Lei; Pan, Xiaoyong

    2018-05-31

    Chemical toxicity effect is one of the major reasons for declining candidate drugs. Detecting the toxicity effects of all chemicals can accelerate the procedures of drug discovery. However, it is time-consuming and expensive to identify the toxicity effects of a given chemical through traditional experiments. Designing quick, reliable and non-animal-involved computational methods is an alternative way. In this study, a novel integrated multi-label classifier was proposed. First, based on five types of chemical-chemical interactions retrieved from STITCH, each of which is derived from one aspect of chemicals, five individual classifiers were built. Then, several integrated classifiers were built by integrating some or all individual classifiers. By testing the integrated classifiers on a dataset with chemicals and their toxicity effects in Accelrys Toxicity database and non-toxic chemicals with their performance evaluated by jackknife test, an optimal integrated classifier was selected as the proposed classifier, which provided quite high prediction accuracies and wide applications. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  13. Computational prediction of chemical reactions: current status and outlook.

    Science.gov (United States)

    Engkvist, Ola; Norrby, Per-Ola; Selmi, Nidhal; Lam, Yu-Hong; Peng, Zhengwei; Sherer, Edward C; Amberg, Willi; Erhard, Thomas; Smyth, Lynette A

    2018-06-01

    Over the past few decades, various computational methods have become increasingly important for discovering and developing novel drugs. Computational prediction of chemical reactions is a key part of an efficient drug discovery process. In this review, we discuss important parts of this field, with a focus on utilizing reaction data to build predictive models, the existing programs for synthesis prediction, and usage of quantum mechanics and molecular mechanics (QM/MM) to explore chemical reactions. We also outline potential future developments with an emphasis on pre-competitive collaboration opportunities. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Viral Transmissions: Safer Sex Videos, Disability, and Queer Politics

    OpenAIRE

    Karisa Butler-Wall

    2016-01-01

    Bringing disability studies into conversation with queer histories of AIDS activism, this article examines the relationship between disability and queer politics in safer sex videos created by AIDS activists in the 1980s. As a form of what the author terms "guerrilla biopolitics," safer sex videos insisted on the viability of queer life and sexual expression at a historical moment of intense homophobia and sex negativity. At the same time, the vision of sexual health and identity they offered...

  15. Validation of predicted exponential concentration profiles of chemicals in soils

    International Nuclear Information System (INIS)

    Hollander, Anne; Baijens, Iris; Ragas, Ad; Huijbregts, Mark; Meent, Dik van de

    2007-01-01

    Multimedia mass balance models assume well-mixed homogeneous compartments. Particularly for soils, this does not correspond to reality, which results in potentially large uncertainties in estimates of transport fluxes from soils. A theoretically expected exponential decrease model of chemical concentrations with depth has been proposed, but hardly tested against empirical data. In this paper, we explored the correspondence between theoretically predicted soil concentration profiles and 84 field measured profiles. In most cases, chemical concentrations in soils appear to decline exponentially with depth, and values for the chemical specific soil penetration depth (d p ) are predicted within one order of magnitude. Over all, the reliability of multimedia models will improve when they account for depth-dependent soil concentrations, so we recommend to take into account the described theoretical exponential decrease model of chemical concentrations with depth in chemical fate studies. In this model the d p -values should estimated be either based on local conditions or on a fixed d p -value, which we recommend to be 10 cm for chemicals with a log K ow > 3. - Multimedia mass model predictions will improve when taking into account depth dependent soil concentrations

  16. Characterization and Prediction of Chemical Functions and ...

    Science.gov (United States)

    Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents). We combined these functions with weight fraction data for 4115 personal care products (PCPs) to characterize the composition of 66 different product categories (e.g., shampoos). We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR) classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties). We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-b

  17. Chemical structure-based predictive model for methanogenic anaerobic biodegradation potential.

    Science.gov (United States)

    Meylan, William; Boethling, Robert; Aronson, Dallas; Howard, Philip; Tunkel, Jay

    2007-09-01

    Many screening-level models exist for predicting aerobic biodegradation potential from chemical structure, but anaerobic biodegradation generally has been ignored by modelers. We used a fragment contribution approach to develop a model for predicting biodegradation potential under methanogenic anaerobic conditions. The new model has 37 fragments (substructures) and classifies a substance as either fast or slow, relative to the potential to be biodegraded in the "serum bottle" anaerobic biodegradation screening test (Organization for Economic Cooperation and Development Guideline 311). The model correctly classified 90, 77, and 91% of the chemicals in the training set (n = 169) and two independent validation sets (n = 35 and 23), respectively. Accuracy of predictions of fast and slow degradation was equal for training-set chemicals, but fast-degradation predictions were less accurate than slow-degradation predictions for the validation sets. Analysis of the signs of the fragment coefficients for this and the other (aerobic) Biowin models suggests that in the context of simple group contribution models, the majority of positive and negative structural influences on ultimate degradation are the same for aerobic and methanogenic anaerobic biodegradation.

  18. Seriously Mentally Ill Women’s Safer Sex Behaviors and the Theory of Reasoned Action

    Science.gov (United States)

    Randolph, Mary E.; Pinkerton, Steven D.; Somlai, Anton M.; Kelly, Jeffrey A.; Gibson, Richard H.; Hackl, Kristin

    2014-01-01

    Seriously mentally ill women at risk for HIV infection (n = 96) participated in structured interviews assessing sexual and substance use behavior over a 3-month period. The majority of the women (63.5%) did not use condoms. Consistent with the Theory of Reasoned Action, condom use attitudes and perceived social norms about safer sex were associated with safer sex intentions. Supplementing TRA variables with safer sex self-efficacy explained additional variance in safer sex intentions. Greater safer sex intentions were related to both greater condom use and to less frequent unprotected intercourse. In addition, less frequent sex after drug use and a less fatalistic outlook were associated with less frequent unprotected intercourse. Life circumstances specific to this population are particularly important to examine to improve the effectiveness of risk reduction interventions for seriously mentally ill women. PMID:19458268

  19. Evaluation of the California Safer Consumer Products Regulation and the impact on consumers and product manufacturers.

    Science.gov (United States)

    Cowan, Dallas M; Kingsbury, Tony; Perez, Angela L; Woods, Tyler A; Kovochich, Michael; Hill, Denise S; Madl, Amy K; Paustenbach, Dennis J

    2014-02-01

    Chemistry enables more than 95% of products in the marketplace. Over the past 20 years, various entities began to generate inventories of chemicals ("chemical watch lists") potentially associated with human or environmental health risks. Some lists included thousands of chemicals, while others listed only a few chemistries with limited properties or toxicological endpoints (e.g., neurotoxicants). Enacted on October 1, 2013, the California Safer Consumer Products Regulation (SCP) utilized data from chemical inventory lists to create one master list. This paper aims to discuss the background and requirements of this regulation. Additionally, we wanted to understand the universe of Candidate Chemicals identified by the Regulation. Data from all 23 chemical lists identified in the SCP Regulation were entered into a database. The most prevalent chemicals among the ∼2900 chemicals are identified, including the most prevalent chemical, lead, appearing on 65% of lists, followed by DEHP (52%), perchloroethylene (48%), and benzene (48%). Our results indicated that the most prevalent Candidate Chemicals were either persistent, bioaccumulative, carcinogenic, or reprotoxic. This regulation will have wide-ranging impact in California and throughout the global supply chain, which is highlighted through selected examples and case studies. Copyright © 2013 Elsevier Inc. All rights reserved.

  20. Prediction of chemical composition of South African Medicago sativa ...

    African Journals Online (AJOL)

    The near infrared reflectance spectroscopy (NIRS) to predict chemical and digestibility parameters was investigated. Samples (n = 168) representing the spectral characteristics of the South African. Medicago sativa L. hay population were chemically analysed for the development of calibration equations. Values for r² and ...

  1. The SAFER Latinos Project: Addressing a Community Ecology Underlying Latino Youth Violence

    Science.gov (United States)

    Edberg, Mark; Cleary, Sean D.; Collins, Elizabeth; Klevens, Joanne; Leiva, Rodrigo; Bazurto, Martha; Rivera, Ivonne; del Cid, Alex Taylor; Montero, Luisa; Calderon, Melba

    2010-01-01

    This paper describes the intervention model, early implementation experience, and challenges for the "Seguridad, Apoyo, Familia, Educacion, y Recursos" (SAFER) Latinos project. The SAFER Latinos project is an attempt to build the evidence for a multilevel participatory youth violence prevention model tailored to the specific circumstances of…

  2. In silico toxicology: computational methods for the prediction of chemical toxicity

    KAUST Repository

    Raies, Arwa B.; Bajic, Vladimir B.

    2016-01-01

    Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. However, in vivo animal tests are constrained by time, ethical considerations, and financial burden. Therefore, computational methods for estimating the toxicity of chemicals are considered useful. In silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. In silico toxicology aims to complement existing toxicity tests to predict toxicity, prioritize chemicals, guide toxicity tests, and minimize late-stage failures in drugs design. There are various methods for generating models to predict toxicity endpoints. We provide a comprehensive overview, explain, and compare the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models. Finally, we briefly review a number of new research directions in in silico toxicology and provide recommendations for designing in silico models.

  3. In silico toxicology: computational methods for the prediction of chemical toxicity

    KAUST Repository

    Raies, Arwa B.

    2016-01-06

    Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main steps in drug design. Animal models have been used for a long time for toxicity testing. However, in vivo animal tests are constrained by time, ethical considerations, and financial burden. Therefore, computational methods for estimating the toxicity of chemicals are considered useful. In silico toxicology is one type of toxicity assessment that uses computational methods to analyze, simulate, visualize, or predict the toxicity of chemicals. In silico toxicology aims to complement existing toxicity tests to predict toxicity, prioritize chemicals, guide toxicity tests, and minimize late-stage failures in drugs design. There are various methods for generating models to predict toxicity endpoints. We provide a comprehensive overview, explain, and compare the strengths and weaknesses of the existing modeling methods and algorithms for toxicity prediction with a particular (but not exclusive) emphasis on computational tools that can implement these methods and refer to expert systems that deploy the prediction models. Finally, we briefly review a number of new research directions in in silico toxicology and provide recommendations for designing in silico models.

  4. Urban Vulnerability in Bantul District, Indonesia—Towards Safer and Sustainable Development

    Directory of Open Access Journals (Sweden)

    R. Rijanta

    2012-08-01

    Full Text Available Assuring safer and sustainable development in seismic prone areas requires predictive measurements, i.e., hazard, vulnerability and risk assessment. This research aims to assess urban vulnerability due to seismic hazard through a risk based spatial plan. The idea is to indicate current and future potential losses due to specified hazards with given spatial and temporal units. Herein, urban vulnerability refers to the classic separation between social and physical vulnerability assessments. The research area covers six sub-districts in Bantul, Indonesia. It experienced 6.2 Mw earthquakes on May, 27th, 2006 and suffered a death toll of 5700, economic losses of up to 3.1 billion US$ and damage to nearly 80% of a 508 km2 area. The research area experienced the following regional issues: (1 seismic hazard; (2 rapid land conversion and (3 domination of low-income group. This research employs spatial multi criteria evaluations (SMCE for social vulnerability (SMCE-SV and for physical vulnerability (SMCE-PV. The research reveals that (1 SMCE-SV and SMCE-PV are empirically possible to indicate the urban vulnerability indices; and (2 integrating the urban vulnerability assessment into a spatial plan requires strategic, technical, substantial and procedural integration. In summary, without adequate knowledge and political support, any manifestation towards safer and sustainable development will remain meager and haphazard.

  5. Development of estrogen receptor beta binding prediction model using large sets of chemicals.

    Science.gov (United States)

    Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Gong, Ping; Zhang, Chaoyang; Tong, Weida; Hong, Huixiao

    2017-11-03

    We developed an ER β binding prediction model to facilitate identification of chemicals specifically bind ER β or ER α together with our previously developed ER α binding model. Decision Forest was used to train ER β binding prediction model based on a large set of compounds obtained from EADB. Model performance was estimated through 1000 iterations of 5-fold cross validations. Prediction confidence was analyzed using predictions from the cross validations. Informative chemical features for ER β binding were identified through analysis of the frequency data of chemical descriptors used in the models in the 5-fold cross validations. 1000 permutations were conducted to assess the chance correlation. The average accuracy of 5-fold cross validations was 93.14% with a standard deviation of 0.64%. Prediction confidence analysis indicated that the higher the prediction confidence the more accurate the predictions. Permutation testing results revealed that the prediction model is unlikely generated by chance. Eighteen informative descriptors were identified to be important to ER β binding prediction. Application of the prediction model to the data from ToxCast project yielded very high sensitivity of 90-92%. Our results demonstrated ER β binding of chemicals could be accurately predicted using the developed model. Coupling with our previously developed ER α prediction model, this model could be expected to facilitate drug development through identification of chemicals that specifically bind ER β or ER α .

  6. SeqAPASS: Predicting chemical susceptibility to threatened/endangered species

    Science.gov (United States)

    Conservation of a molecular target across species can be used as a line-of-evidence to predict the likelihood of chemical susceptibility. The web-based Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS; https://seqapass.epa.gov/seqapass/) application was devel...

  7. THE FUTURE OF TOXICOLOGY-PREDICTIVE TOXICOLOGY: AN EXPANDED VIEW OF CHEMICAL TOXICITY

    Science.gov (United States)

    A chemistry approach to predictive toxicology relies on structure−activity relationship (SAR) modeling to predict biological activity from chemical structure. Such approaches have proven capabilities when applied to well-defined toxicity end points or regions of chemical space. T...

  8. High-throughput dietary exposure predictions for chemical migrants from food contact substances for use in chemical prioritization.

    Science.gov (United States)

    Biryol, Derya; Nicolas, Chantel I; Wambaugh, John; Phillips, Katherine; Isaacs, Kristin

    2017-11-01

    Under the ExpoCast program, United States Environmental Protection Agency (EPA) researchers have developed a high-throughput (HT) framework for estimating aggregate exposures to chemicals from multiple pathways to support rapid prioritization of chemicals. Here, we present methods to estimate HT exposures to chemicals migrating into food from food contact substances (FCS). These methods consisted of combining an empirical model of chemical migration with estimates of daily population food intakes derived from food diaries from the National Health and Nutrition Examination Survey (NHANES). A linear regression model for migration at equilibrium was developed by fitting available migration measurements as a function of temperature, food type (i.e., fatty, aqueous, acidic, alcoholic), initial chemical concentration in the FCS (C 0 ) and chemical properties. The most predictive variables in the resulting model were C 0 , molecular weight, log K ow , and food type (R 2 =0.71, pchemicals identified via publicly-available data sources as being present in polymer FCSs were predicted for 12 food groups (combinations of 3 storage temperatures and food type). The model was parameterized with screening-level estimates of C 0 based on the functional role of chemicals in FCS. By combining these concentrations with daily intakes for food groups derived from NHANES, population ingestion exposures of chemical in mg/kg-bodyweight/day (mg/kg-BW/day) were estimated. Calibrated aggregate exposures were estimated for 1931 chemicals by fitting HT FCS and consumer product exposures to exposures inferred from NHANES biomonitoring (R 2 =0.61, pchemicals), they can provide critical refinement to aggregate exposure predictions used in risk-based chemical priority-setting. Published by Elsevier Ltd.

  9. Using deuterated PAH amendments to validate chemical extraction methods to predict PAH bioavailability in soils

    International Nuclear Information System (INIS)

    Gomez-Eyles, Jose L.; Collins, Chris D.; Hodson, Mark E.

    2011-01-01

    Validating chemical methods to predict bioavailable fractions of polycyclic aromatic hydrocarbons (PAHs) by comparison with accumulation bioassays is problematic. Concentrations accumulated in soil organisms not only depend on the bioavailable fraction but also on contaminant properties. A historically contaminated soil was freshly spiked with deuterated PAHs (dPAHs). dPAHs have a similar fate to their respective undeuterated analogues, so chemical methods that give good indications of bioavailability should extract the fresh more readily available dPAHs and historic more recalcitrant PAHs in similar proportions to those in which they are accumulated in the tissues of test organisms. Cyclodextrin and butanol extractions predicted the bioavailable fraction for earthworms (Eisenia fetida) and plants (Lolium multiflorum) better than the exhaustive extraction. The PAHs accumulated by earthworms had a larger dPAH:PAH ratio than that predicted by chemical methods. The isotope ratio method described here provides an effective way of evaluating other chemical methods to predict bioavailability. - Research highlights: → Isotope ratios can be used to evaluate chemical methods to predict bioavailability. → Chemical methods predicted bioavailability better than exhaustive extractions. → Bioavailability to earthworms was still far from that predicted by chemical methods. - A novel method using isotope ratios to assess the ability of chemical methods to predict PAH bioavailability to soil biota.

  10. Using deuterated PAH amendments to validate chemical extraction methods to predict PAH bioavailability in soils

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Eyles, Jose L., E-mail: j.l.gomezeyles@reading.ac.uk [University of Reading, School of Human and Environmental Sciences, Soil Research Centre, Reading, RG6 6DW Berkshire (United Kingdom); Collins, Chris D.; Hodson, Mark E. [University of Reading, School of Human and Environmental Sciences, Soil Research Centre, Reading, RG6 6DW Berkshire (United Kingdom)

    2011-04-15

    Validating chemical methods to predict bioavailable fractions of polycyclic aromatic hydrocarbons (PAHs) by comparison with accumulation bioassays is problematic. Concentrations accumulated in soil organisms not only depend on the bioavailable fraction but also on contaminant properties. A historically contaminated soil was freshly spiked with deuterated PAHs (dPAHs). dPAHs have a similar fate to their respective undeuterated analogues, so chemical methods that give good indications of bioavailability should extract the fresh more readily available dPAHs and historic more recalcitrant PAHs in similar proportions to those in which they are accumulated in the tissues of test organisms. Cyclodextrin and butanol extractions predicted the bioavailable fraction for earthworms (Eisenia fetida) and plants (Lolium multiflorum) better than the exhaustive extraction. The PAHs accumulated by earthworms had a larger dPAH:PAH ratio than that predicted by chemical methods. The isotope ratio method described here provides an effective way of evaluating other chemical methods to predict bioavailability. - Research highlights: > Isotope ratios can be used to evaluate chemical methods to predict bioavailability. > Chemical methods predicted bioavailability better than exhaustive extractions. > Bioavailability to earthworms was still far from that predicted by chemical methods. - A novel method using isotope ratios to assess the ability of chemical methods to predict PAH bioavailability to soil biota.

  11. Safer electronic health records safety assurance factors for EHR resilience

    CERN Document Server

    Sittig, Dean F

    2015-01-01

    This important volume provide a one-stop resource on the SAFER Guides along with the guides themselves and information on their use, development, and evaluation. The Safety Assurance Factors for EHR Resilience (SAFER) guides, developed by the editors of this book, identify recommended practices to optimize the safety and safe use of electronic health records (EHRs). These guides are designed to help organizations self-assess the safety and effectiveness of their EHR implementations, identify specific areas of vulnerability, and change their cultures and practices to mitigate risks.This book pr

  12. Volume reduction, a safer and cheaper way of radwaste management

    International Nuclear Information System (INIS)

    Mergan, L.M.; Cordier, J.P.; Storrer, J.A.

    1979-01-01

    Development of 'Volume Reduction' has demonstrated that it is a safer and cheaper radwaste management method. Safer, because of several advantages: decrease of solidified product volume, satisfactory product properties, absence of free water, better control of process parameters, increased encapsulation efficiency ... The corresponding impact on the waste management costs, results in important savings on different factors, as well as regards the operational costs as the investment expenses. Economy in the range of BF 35.000 per m 3 of incoming waste is achievable. The main volume reduction techniques readily available are briefly reviewed

  13. Bitter or not? BitterPredict, a tool for predicting taste from chemical structure.

    Science.gov (United States)

    Dagan-Wiener, Ayana; Nissim, Ido; Ben Abu, Natalie; Borgonovo, Gigliola; Bassoli, Angela; Niv, Masha Y

    2017-09-21

    Bitter taste is an innately aversive taste modality that is considered to protect animals from consuming toxic compounds. Yet, bitterness is not always noxious and some bitter compounds have beneficial effects on health. Hundreds of bitter compounds were reported (and are accessible via the BitterDB http://bitterdb.agri.huji.ac.il/dbbitter.php ), but numerous additional bitter molecules are still unknown. The dramatic chemical diversity of bitterants makes bitterness prediction a difficult task. Here we present a machine learning classifier, BitterPredict, which predicts whether a compound is bitter or not, based on its chemical structure. BitterDB was used as the positive set, and non-bitter molecules were gathered from literature to create the negative set. Adaptive Boosting (AdaBoost), based on decision trees machine-learning algorithm was applied to molecules that were represented using physicochemical and ADME/Tox descriptors. BitterPredict correctly classifies over 80% of the compounds in the hold-out test set, and 70-90% of the compounds in three independent external sets and in sensory test validation, providing a quick and reliable tool for classifying large sets of compounds into bitter and non-bitter groups. BitterPredict suggests that about 40% of random molecules, and a large portion (66%) of clinical and experimental drugs, and of natural products (77%) are bitter.

  14. Predicting soil formation on the basis of transport-limited chemical weathering

    Science.gov (United States)

    Yu, Fang; Hunt, Allen Gerhard

    2018-01-01

    Soil production is closely related to chemical weathering. It has been shown that, under the assumption that chemical weathering is limited by solute transport, the process of soil production is predictable. However, solute transport in soil cannot be described by Gaussian transport. In this paper, we propose an approach based on percolation theory describing non-Gaussian transport of solute to predict soil formation (the net production of soil) by considering both soil production from chemical weathering and removal of soil from erosion. Our prediction shows agreement with observed soil depths in the field. Theoretical soil formation rates are also compared with published rates predicted using soil age-profile thickness (SAST) method. Our formulation can be incorporated directly into landscape evolution models on a point-to-point basis as long as such models account for surface water routing associated with overland flow. Further, our treatment can be scaled-up to address complications associated with continental-scale applications, including those from climate change, such as changes in vegetation, or surface flow organization. The ability to predict soil formation rates has implications for understanding Earth's climate system on account of the relationship to chemical weathering of silicate minerals with the associated drawdown of atmospheric carbon, but it is also important in geomorphology for understanding landscape evolution, including for example, the shapes of hillslopes, and the net transport of sediments to sedimentary basins.

  15. Modelling Chemical Reasoning to Predict and Invent Reactions.

    Science.gov (United States)

    Segler, Marwin H S; Waller, Mark P

    2017-05-02

    The ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph. We have constructed a knowledge graph containing 14.4 million molecules and 8.2 million binary reactions, which represents the bulk of all chemical reactions ever published in the scientific literature. Our model outperforms a rule-based expert system in the reaction prediction task for 180 000 randomly selected binary reactions. The data-driven model generalises even beyond known reaction types, and is thus capable of effectively (re-)discovering novel transformations (even including transition metal-catalysed reactions). Our model enables computers to infer hypotheses about reactivity and reactions by only considering the intrinsic local structure of the graph and because each single reaction prediction is typically achieved in a sub-second time frame, the model can be used as a high-throughput generator of reaction hypotheses for reaction discovery. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Prediction of Chemical Function: Model Development and Application

    Science.gov (United States)

    The United States Environmental Protection Agency’s Exposure Forecaster (ExpoCast) project is developing both statistical and mechanism-based computational models for predicting exposures to thousands of chemicals, including those in consumer products. The high-throughput (...

  17. Consensus statement: Supporting Safer Conception and Pregnancy For Men And Women Living with and Affected by HIV.

    Science.gov (United States)

    Matthews, Lynn T; Beyeza-Kashesya, Jolly; Cooke, Ian; Davies, Natasha; Heffron, Renee; Kaida, Angela; Kinuthia, John; Mmeje, Okeoma; Semprini, Augusto E; Weber, Shannon

    2017-05-13

    Safer conception interventions reduce HIV incidence while supporting the reproductive goals of people living with or affected by HIV. We developed a consensus statement to address demand, summarize science, identify information gaps, outline research and policy priorities, and advocate for safer conception services. This statement emerged from a process incorporating consultation from meetings, literature, and key stakeholders. Three co-authors developed an outline which was discussed and modified with co-authors, working group members, and additional clinical, policy, and community experts in safer conception, HIV, and fertility. Co-authors and working group members developed and approved the final manuscript. Consensus across themes of demand, safer conception strategies, and implementation were identified. There is demand for safer conception services. Access is limited by stigma towards PLWH having children and limits to provider knowledge. Efficacy, effectiveness, safety, and acceptability data support a range of safer conception strategies including ART, PrEP, limiting condomless sex to peak fertility, home insemination, male circumcision, STI treatment, couples-based HIV testing, semen processing, and fertility care. Lack of guidelines and training limit implementation. Key outstanding questions within each theme are identified. Consumer demand, scientific data, and global goals to reduce HIV incidence support safer conception service implementation. We recommend that providers offer services to HIV-affected men and women, and program administrators integrate safer conception care into HIV and reproductive health programs. Answers to outstanding questions will refine services but should not hinder steps to empower people to adopt safer conception strategies to meet reproductive goals.

  18. PREDICTING EVAPORATION RATES AND TIMES FOR SPILLS OF CHEMICAL MIXTURES

    Science.gov (United States)

    Spreadsheet and short-cut methods have been developed for predicting evaporation rates and evaporation times for spills (and constrained baths) of chemical mixtures. Steady-state and time-varying predictions of evaporation rates can be made for six-component mixtures, includ...

  19. In silico prediction of potential chemical reactions mediated by human enzymes.

    Science.gov (United States)

    Yu, Myeong-Sang; Lee, Hyang-Mi; Park, Aaron; Park, Chungoo; Ceong, Hyithaek; Rhee, Ki-Hyeong; Na, Dokyun

    2018-06-13

    Administered drugs are often converted into an ineffective or activated form by enzymes in our body. Conventional in silico prediction approaches focused on therapeutically important enzymes such as CYP450. However, there are more than thousands of different cellular enzymes that potentially convert administered drug into other forms. We developed an in silico model to predict which of human enzymes including metabolic enzymes as well as CYP450 family can catalyze a given chemical compound. The prediction is based on the chemical and physical similarity between known enzyme substrates and a query chemical compound. Our in silico model was developed using multiple linear regression and the model showed high performance (AUC = 0.896) despite of the large number of enzymes. When evaluated on a test dataset, it also showed significantly high performance (AUC = 0.746). Interestingly, evaluation with literature data showed that our model can be used to predict not only enzymatic reactions but also drug conversion and enzyme inhibition. Our model was able to predict enzymatic reactions of a query molecule with a high accuracy. This may foster to discover new metabolic routes and to accelerate the computational development of drug candidates by enabling the prediction of the potential conversion of administered drugs into active or inactive forms.

  20. Performance predictions for solar-chemical converters based on photoelectrochemical I-V curves

    Energy Technology Data Exchange (ETDEWEB)

    Luttmer, J.D.; Trachtenberg, I.

    1985-06-01

    Texas Instruments' solar energy system contains a solar-chemical converter (SCC) which converts solar energy into chemical energy via the electrolysis of hydrobromic acid (HBr) into hydrogen (H/sub 2/) and bromine (Br/sub 2/). Previous predictions of SCC performance have employed electrical dry-probe data and a computer simulation model to predict the H/sub 2/ generation rates. The method of prediction described here makes use of the photoelectrochemical Icurves to determine the ''wet'' probe parameters of V /SUB oc/ J /SUB sc/ FF, and efficiency for anodes and cathodes. The advantages of this technique over the dry-probe/computer simulation method are discussed. A comparison of predicted and measured H/sub 2/ generation rates is presented. Solar to chemical efficiencies of 8.6% have been both predicted and measured for the electrolysis of 48% HBr to hydrogen and bromine by a full anode/cathode array. Individual cathode solar to hydrogen efficiencies of 9.5% have been obtained.

  1. Mass-Produced, Buffer | Masitera | SAFERE: Southern African ...

    African Journals Online (AJOL)

    SAFERE: Southern African Feminist Review. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 3, No 2 (1999) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register. DOWNLOAD FULL TEXT Open Access ...

  2. Hypothesis for prediction of environmental stability of chemicals by mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Tremolada, P; Di Guardo, A; Calamari, D; Davoli, E; Fanelli, R [Milan Univ. (Italy). Ist. di Entomologia Agraria Istituto di Ricerche Farmacologiche Mario Negri, Milan (Italy)

    1992-01-01

    The environmental persistence of organic chemicals is generally very hard to predict. In this work, the hypothesis of the use of fragmentation data in Mass Spectrometry (MS) as a possible 'stability index' of the molecules is presented. Since the fragmentation is determined by the thermodynamic properties of the molecules, it is possible to deduct information about the 'intrinsic stability' of a chemical. Such information can be used and correlated to predict the environmental degradability of a substance, especially referring to abiotic degradation. To study this relation, three different methods of measuring the fragmentation patterns are compared. All the methods show similar behaviour and one of them, in particular, shows a very good qualitative correlation between fragmentation data and persistence values found in literature. A possible 'stability index' for the quantitative prediction of the environmental degradation of a chemical is discussed.

  3. Safer sexual practices among African American women: intersectional socialisation and sexual assertiveness.

    Science.gov (United States)

    Brown, Danice L; Blackmon, Sha'Kema; Shiflett, Alexandra

    2018-06-01

    Scholars have posited that childhood socialisation experiences may play a key role in influencing behaviours and attitudes that contribute to the acquisition of HIV. This study examined the links between past ethnic-racial and gender socialisation, sexual assertiveness and the safe sexual practices of African American college women utilising a cluster analytic approach. After identifying separate racial-gender and ethnic-gender socialisation profiles, results indicated that ethnic-gender socialisation cluster profiles were directly associated with sexual assertiveness and safer sex behaviour. Greater levels of ethnic socialisation and low traditional gender role socialisation were found to be associated with greater sexual assertiveness and safer sex behaviour. Further analysis showed that sexual assertiveness mediated the links between the identified ethnic-gender socialisation profiles and safer sex behaviour. Implications for policy and programme development are discussed.

  4. Access management in Safer Transportation Network Planning : safety principles, planning framework, and library information.

    NARCIS (Netherlands)

    Hummel, T.

    2001-01-01

    This report is one in a series of publications, used in the development of the network planning tool ‘Safer Transportation Network Planning’ (Safer-TNP). The publications were used to guide the development of planning structures, diagnostic tools, planning recommendations, and research information

  5. Intersection planning in Safer Transportation Network Planning : safety principles, planning framework, and library information.

    NARCIS (Netherlands)

    Hummel, T.

    2001-01-01

    This report is one in a series of publications, used in the development of the network planning tool ‘Safer Transportation Network Planning’ (Safer-TNP). The publications were used to guide the development of planning structures, diagnostic tools, planning recommendations, and research information

  6. Route management in Safer Transportation Network Planning : safety principles, planning framework, and library information.

    NARCIS (Netherlands)

    Hummel, T.

    2001-01-01

    This report is one in a series of publications, used in the development of the network planning tool ‘Safer Transportation Network Planning’ (Safer-TNP). The publications were used to guide the development of planning structures, diagnostic tools, planning recommendations, and research information

  7. [Sexual Behavior and Self-Efficacy for the Negotiation of Safer Sex in Heterosexual Persons.

    Science.gov (United States)

    Pérez-Jiménez, David; Santiago-Rivas, Marimer; Serrano-García, Irma

    2009-05-01

    Self-efficacy has been defined as one of the factors that may facilitate or impede safer sex. Studies reveal that peoples in steady relationships practice safer sex less often that those in casual relationships. We conducted a study with 447 sexually active heterosexual adults. A self-administered questionnaire was designed to study the sexual behavior, the male condom use and the practice of mutual masturbation, and the self-efficacy toward these practices. Results show that most men are sexually active and that there is a low frequency of male condom use and the practice of mutual masturbation as safer sex. The majority of those who use the male condom are engage in casual relationships. However, participants have high levels of self-efficacy toward these practices. Although self-efficacy is one of the factors that influence in deciding to practice safer sex, it is not sufficient to reach this goal.

  8. About Using Predictive Models and Tools To Assess Chemicals under TSCA

    Science.gov (United States)

    As part of EPA's effort to promote chemical safety, OPPT provides public access to predictive models and tools which can help inform the public on the hazards and risks of substances and improve chemical management decisions.

  9. Beyond HIV-serodiscordance: Partnership communication dynamics that affect engagement in safer conception care.

    Directory of Open Access Journals (Sweden)

    Lynn T Matthews

    Full Text Available We explored acceptability and feasibility of safer conception methods among HIV-affected couples in Uganda.We recruited HIV-positive men and women on antiretroviral therapy (ART ('index' from the Uganda Antiretroviral Rural Treatment Outcomes cohort who reported an HIV-negative or unknown-serostatus partner ('partner', HIV-serostatus disclosure to partner, and personal or partner desire for a child within two years. We conducted in-depth interviews with 40 individuals from 20 couples, using a narrative approach with tailored images to assess acceptability of five safer conception strategies: ART for the infected partner, pre-exposure prophylaxis (PrEP for the uninfected partner, condomless sex timed to peak fertility, manual insemination, and male circumcision. Translated and transcribed data were analyzed using thematic analysis.11/20 index participants were women, median age of 32.5 years, median of 2 living children, and 80% had HIV-RNA <400 copies/mL. Awareness of HIV prevention strategies beyond condoms and abstinence was limited and precluded opportunity to explore or validly assess acceptability or feasibility of safer conception methods. Four key partnership communication challenges emerged as primary barriers to engagement in safer conception care, including: (1 HIV-serostatus disclosure: Although disclosure was an inclusion criterion, partners commonly reported not knowing the index partner's HIV status. Similarly, the partner's HIV-serostatus, as reported by the index, was frequently inaccurate. (2 Childbearing intention: Many couples had divergent childbearing intentions and made incorrect assumptions about their partner's desires. (3 HIV risk perception: Participants had disparate understandings of HIV transmission and disagreed on the acceptable level of HIV risk to meet reproductive goals. (4 Partnership commitment: Participants revealed significant discord in perceptions of partnership commitment. All four types of partnership

  10. Designing safer living environments support for local government

    CSIR Research Space (South Africa)

    Landman, K

    1999-06-01

    Full Text Available This paper addresses the built environment, the opportunities it presents for crime and the role city planners and urban designers have to play in the design of safer cities and towns. City planners and urban designers can play a role...

  11. Toxicity challenges in environmental chemicals: Prediction of ...

    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 structure-activity relationships (QSAR) serve as a vital tool for the high-throughput prediction of chemical-specific PBPK parameters, such as the fraction of a chemical unbound by plasma protein (Fub). The presented work explores the merit of utilizing experimental pharmaceutical Fub data for the construction of a universal QSAR model, in order to compensate for the limited range of high-quality experimental Fub data for environmentally relevant chemicals, such as pollutants, pesticides, and consumer products. Independent QSAR models were constructed with three machine-learning algorithms, k nearest neighbors (kNN), random forest (RF), and support vector machine (SVM) regression, from a large pharmaceutical training set (~1000) and assessed with independent test sets of pharmaceuticals (~200) and environmentally relevant chemicals in the ToxCast program (~400). Small descriptor sets yielded the optimal balance of model complexity and performance, providing insight into the biochemical factors of plasma protein binding, while preventing over fitting to the training set. Overlaps in chemical space between pharmaceutical and environmental compounds were considered through applicability of do

  12. Using a narrative to spark safer sex communication

    NARCIS (Netherlands)

    Donné, Lennie; Hoeks, Jacobus; Jansen, C. J. M.

    2017-01-01

    Objective: College students are a group at risk for contracting sexually transmitted infections (STIs). While they are generally well informed about STIs, they do not consistently use condoms. An important element in preventing STIs is safer sex communication, especially with a sexual partner. This

  13. Parent-Adolescent Sexual Communication and Adolescent Safer Sex Behavior: A Meta-Analysis

    Science.gov (United States)

    Widman, Laura; Choukas-Bradley, Sophia; Noar, Seth M.; Nesi, Jacqueline; Garrett, Kyla

    2016-01-01

    Importance Parent-adolescent sexual communication has received considerable attention as one factor that can positively impact safer sex among youth; however, the evidence linking communication to youth contraceptive and condom use has not been empirically synthesized. Objective This meta-analysis examined the effect of parent-adolescent sexual communication on youth safer sex behavior and explored potential moderators of this association. Data Sources A systematic search was conducted of studies published through June 2014 using Medline, PsycINFO, and Communication & Mass Media Complete databases and relevant review articles. Study Selection Studies were included if they: 1) sampled adolescents (mean sample age≤18); 2) included an adolescent report of sexual communication with parent(s); 3) measured safer sex behavior; and 4) were published in English. Data Extraction and Synthesis Correlation coefficients (r) and 95% confidence intervals (CIs) were computed from studies and meta-analyzed using random-effects models. Main Outcomes and Measures The primary outcome was safer sex behavior, including use of contraceptives/birth control or condoms. Results Seventy-one independent effects representing over three decades of research on 25,314 adolescents (mean age = 15.1) were synthesized. Across studies, there was a small, significant weighted mean effect (r = .10, [95% CI:0.08–0.13]) linking parent-adolescent sexual communication to safer sex behavior, which was statistically heterogeneous (Q = 203.50, p communication with girls (r = .12) than boys (r = .04), and among youth who discussed sex with mothers (r = .14) compared to fathers (r = .03). Effects did not differ for contraceptive versus condom use, or among longitudinal versus cross-sectional studies, indicating parent sexual communication had a similar impact across study designs and outcomes. Several methodological issues were identified in the literature; future studies can improve on these by measuring

  14. Predicting Anatomical Therapeutic Chemical (ATC) Classification of Drugs by Integrating Chemical-Chemical Interactions and Similarities

    Science.gov (United States)

    Chen, Lei; Zeng, Wei-Ming; Cai, Yu-Dong; Feng, Kai-Yan; Chou, Kuo-Chen

    2012-01-01

    The Anatomical Therapeutic Chemical (ATC) classification system, recommended by the World Health Organization, categories drugs into different classes according to their therapeutic and chemical characteristics. For a set of query compounds, how can we identify which ATC-class (or classes) they belong to? It is an important and challenging problem because the information thus obtained would be quite useful for drug development and utilization. By hybridizing the informations of chemical-chemical interactions and chemical-chemical similarities, a novel method was developed for such purpose. It was observed by the jackknife test on a benchmark dataset of 3,883 drug compounds that the overall success rate achieved by the prediction method was about 73% in identifying the drugs among the following 14 main ATC-classes: (1) alimentary tract and metabolism; (2) blood and blood forming organs; (3) cardiovascular system; (4) dermatologicals; (5) genitourinary system and sex hormones; (6) systemic hormonal preparations, excluding sex hormones and insulins; (7) anti-infectives for systemic use; (8) antineoplastic and immunomodulating agents; (9) musculoskeletal system; (10) nervous system; (11) antiparasitic products, insecticides and repellents; (12) respiratory system; (13) sensory organs; (14) various. Such a success rate is substantially higher than 7% by the random guess. It has not escaped our notice that the current method can be straightforwardly extended to identify the drugs for their 2nd-level, 3rd-level, 4th-level, and 5th-level ATC-classifications once the statistically significant benchmark data are available for these lower levels. PMID:22514724

  15. Land use planning in Safer Transportation Network Planning : safety principles, planning framework, and library information.

    NARCIS (Netherlands)

    Hummel, T.

    2001-01-01

    This report is one in a series of publications, used in the development of the network planning tool ‘Safer Transportation Network Planning’ (Safer-TNP). The publications were used to guide the development of planning structures, diagnostic tools, planning recommendations, and research information

  16. Safer handling practice: influence of staff education on older people.

    Science.gov (United States)

    Wilson, Christine Brown

    The purpose of this small-scale survey was to explore the level of moving and handling training undertaken by nurses within private sector continuing care environments and the potential this training had to influence the care of older people. This study uses a definition of safer handling practice derived from existing literature to examine how nurses report the application of this training and whether they observe changes to the mobility of older people within their care. The limitations of this study indicate that generalizations must be made cautiously. However, this study tentatively suggests that potential exists to influence positively the use of safer handling practice as defined within this study. Recommendations for further study are made.

  17. Predicting ready biodegradability of premanufacture notice chemicals.

    Science.gov (United States)

    Boethling, Robert S; Lynch, David G; Thom, Gary C

    2003-04-01

    Chemical substances other than pesticides, drugs, and food additives are regulated by the U.S. Environmental Protection Agency (U.S. EPA) under the Toxic Substances Control Act (TSCA), but the United States does not require that new substances be tested automatically for such critical properties as biodegradability. The resulting lack of submitted data has fostered the development of estimation methods, and the BioWIN models for predicting biodegradability from chemical structure have played a prominent role in premanufacture notice (PMN) review. Until now, validation efforts have used only the Japanese Ministry of International Trade and Industry (MITI) test data and have not included all models. To assess BioWIN performance with PMN substances, we assembled a database of PMNs for which ready biodegradation data had been submitted over the period 1995 through 2001. The 305 PMN structures are highly varied and pose major challenges to chemical property estimation. Despite the variability of ready biodegradation tests, the use of at least six different test methods, and widely varying quality of submitted data, accuracy of four of six BioWIN models (MITI linear, MITI nonlinear, survey ultimate, survey primary) was in the 80+% range for predicting ready biodegradability. Greater accuracy (>90%) can be achieved by using model estimates only when the four models agree (true for 3/4 of the PMNs). The BioWIN linear and nonlinear probability models did not perform as well even when classification criteria were optimized. The results suggest that the MITI and survey BioWIN models are suitable for use in screening-level applications.

  18. Pregnancy termination in Matlab, Bangladesh: trends and correlates of use of safer and less-safe methods.

    Science.gov (United States)

    DaVanzo, Julie; Rahman, Mizanur

    2014-09-01

    Menstrual regulation (MR), a relatively safe form of pregnancy termination, is legal in Bangladesh during the early stages of pregnancy. However, little is known about the factors associated with whether women who terminate pregnancies choose this method or a less-safe one. Data from the Matlab Demographic Surveillance System on 122,691 pregnancies-5,221 (4.3%) of which were terminated-were used to examine trends between 1989 and 2008 in termination and in use of safer methods (MR or dilation and curettage) and less-safe (all other) methods of pregnancy termination. Logistic and multinomial logistic regressions were used to assess factors associated with whether women terminate pregnancies and whether they use safer methods. Sixty-seven percent of pregnancy terminations were by safer methods and 33% by less-safe means. The proportion of pregnancies that were terminated increased between 1989 and 2008; this increase was entirely due to increased use of safer methods. Women younger than 18 and those 25 or older were more likely than women aged 20-24 to terminate their pregnancies (odds ratios ranged from 1.5 among women aged 16-17 or 25-29 to 26.1 among those aged 45 or older). Among women who terminated their pregnancies, those aged 25-44 were more likely than those aged 20-24 to use a safer method. Compared with women who had no formal education, those with some education were more likely to terminate their pregnancies and to do so using safer methods. A growing proportion of pregnancies in Matlab are terminated, and these terminations are increasingly done using safer methods.

  19. Steering patients to safer hospitals? The effect of a tiered hospital network on hospital admissions.

    Science.gov (United States)

    Scanlon, Dennis P; Lindrooth, Richard C; Christianson, Jon B

    2008-10-01

    To determine if a tiered hospital benefit and safety incentive shifted the distribution of admissions toward safer hospitals. A large manufacturing company instituted the hospital safety incentive (HSI) for union employees. The HSI gave union patients a financial incentive to choose hospitals that met the Leapfrog Group's three patient safety "leaps." The analysis merges data from four sources: claims and enrollment data from the company, the American Hospital Association, the AHRQ HCUP-SID, and a state Office of the Insurance Commissioner. Changes in hospital admissions' patterns for union and nonunion employees using a difference-in-difference design. We estimate the probability of choosing a specific hospital from a set of available alternatives using conditional logistic regression. Patients affiliated with the engineers' union and admitted for a medical diagnosis were 2.92 times more likely to select a hospital designated as safer in the postperiod than in the preperiod, while salaried nonunion (SNU) patients (not subject to the financial incentive) were 0.64 times as likely to choose a compliant hospital in the post- versus preperiod. The difference-in-difference estimate, which is based on the predictions of the conditional logit model, is 0.20. However, the machinists' union was also exposed to the incentive and they were no more likely to choose a safer hospital than the SNU patients. The incentive did not have an effect on patients admitted for a surgical diagnosis, regardless of union status. All patients were averse to travel time, but those union patients selecting an incentive hospital were less averse to travel time. Patient price incentives and quality/safety information may influence hospital selection decisions, particularly for medical admissions, though the optimal incentive level for financial return to the plan sponsor is not clear.

  20. System Hardening Architecture for Safer Access to Critical Business ...

    African Journals Online (AJOL)

    System Hardening Architecture for Safer Access to Critical Business Data. ... and the threat is growing faster than the potential victims can deal with. ... in this architecture are applied to the host, application, operating system, user, and the ...

  1. NREL, NASA, and UCL Team Up to Make Lithium-Ion Batteries Safer on Earth

    Science.gov (United States)

    (NASA) and University College London (UCL) for a cutting-edge study on lithium-ion (Li-ion) battery and in Space | News | NREL NREL, NASA, and UCL Team Up to Make Lithium-Ion Batteries Safer on Earth and in Space NREL, NASA, and UCL Team Up to Make Lithium-Ion Batteries Safer on Earth and in Space

  2. A framework for safer driving in Mauritius

    Directory of Open Access Journals (Sweden)

    V. Bassoo

    2017-12-01

    Full Text Available According to the National Transport Authority (NTA, there were 493,081 registered vehicles in Mauritius in April 2016, which represents a 1.4% annual increase compared to 2015. Despite the sensitization campaigns and the series of measures setup by the Minister of Public Infrastructure and Land Transport, the number of road accidents continues to rise. The three main elements that contribute to accidents are: road infrastructure, vehicle and driver. The driver has the highest contribution in collisions. If the driver is given the right information (e.g. driving behaviour, accident-prone areas and vehicle status at the right time, he/she can make better driving decisions and react promptly to critical situations. This paper proposes a framework for safer driving in Mauritius that uses an on-board car diagnostic module (OBDII to collect data such as vehicle average speed, engine revolution and acceleration. This module relays the data to a cloud environment where an adaptive algorithm analyses the data and predicts driver behaviour in real-time. Based on driving behaviour, mobile alerts can be sent to the driver in the form of messages, voice commands or beeps. A survey was also carried out to evaluate the acceptance rate of such a framework by people of different age groups in Mauritius.

  3. AIDS in Zimbabwe: | Sibanda | SAFERE: Southern African Feminist ...

    African Journals Online (AJOL)

    SAFERE: Southern African Feminist Review. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 3, No 1 (1999) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register. DOWNLOAD FULL TEXT Open Access ...

  4. One being White | Newman | SAFERE: Southern African Feminist ...

    African Journals Online (AJOL)

    SAFERE: Southern African Feminist Review. Journal Home · ABOUT THIS JOURNAL · Advanced Search · Current Issue · Archives · Journal Home > Vol 3, No 2 (1999) >. Log in or Register to get access to full text downloads. Username, Password, Remember me, or Register. DOWNLOAD FULL TEXT Open Access ...

  5. Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling

    International Nuclear Information System (INIS)

    Valerio, Luis G.; Arvidson, Kirk B.; Chanderbhan, Ronald F.; Contrera, Joseph F.

    2007-01-01

    Consistent with the U.S. Food and Drug Administration (FDA) Critical Path Initiative, predictive toxicology software programs employing quantitative structure-activity relationship (QSAR) models are currently under evaluation for regulatory risk assessment and scientific decision support for highly sensitive endpoints such as carcinogenicity, mutagenicity and reproductive toxicity. At the FDA's Center for Food Safety and Applied Nutrition's Office of Food Additive Safety and the Center for Drug Evaluation and Research's Informatics and Computational Safety Analysis Staff (ICSAS), the use of computational SAR tools for both qualitative and quantitative risk assessment applications are being developed and evaluated. One tool of current interest is MDL-QSAR predictive discriminant analysis modeling of rodent carcinogenicity, which has been previously evaluated for pharmaceutical applications by the FDA ICSAS. The study described in this paper aims to evaluate the utility of this software to estimate the carcinogenic potential of small, organic, naturally occurring chemicals found in the human diet. In addition, a group of 19 known synthetic dietary constituents that were positive in rodent carcinogenicity studies served as a control group. In the test group of naturally occurring chemicals, 101 were found to be suitable for predictive modeling using this software's discriminant analysis modeling approach. Predictions performed on these compounds were compared to published experimental evidence of each compound's carcinogenic potential. Experimental evidence included relevant toxicological studies such as rodent cancer bioassays, rodent anti-carcinogenicity studies, genotoxic studies, and the presence of chemical structural alerts. Statistical indices of predictive performance were calculated to assess the utility of the predictive modeling method. Results revealed good predictive performance using this software's rodent carcinogenicity module of over 1200 chemicals

  6. Predicting the Chemical composition of herbaceous legumes using ...

    African Journals Online (AJOL)

    Predicting the Chemical composition of herbaceous legumes using Near Infrared Reflectance Spectroscopy. J F Mupangwa, N Berardo, N T Ngongoni, J H Topps, H Hamudikuwanda, M Ordoardi. Abstract. (Journal of Applied Science in Southern Africa: 2000 6(2): 107-114). http://dx.doi.org/10.4314/jassa.v6i2.16844.

  7. Community Influences on Married Women's Safer Sex Negotiation Attitudes in Bangladesh: A Multilevel Analysis.

    Science.gov (United States)

    Jesmin, Syeda S; Cready, Cynthia M

    2016-02-01

    The influence of disadvantaged or deprived community on individuals' health risk-behaviors is increasingly being documented in a growing body of literature. However, little is known about the effects of community characteristics on women's sexual attitudes and behaviors. To examine community effects on married women's safer sex negotiation attitudes, we analyzed cross-sectional data from the 2011 Bangladesh Demographic and Health Surveys on a sample of 15,134 married women in 600 communities. We estimated two multilevel logistic regression models. Model 1, which included only individual-level variables, showed that women's autonomy/empowerment, age, and HIV knowledge had significant associations with their safer sex negotiation attitudes. We did not find any socioeconomic status gradient in safer sex negotiation attitudes at the individual level. Adding community-level variables in Model 2 significantly improved the fit of the model. Strikingly, we found that higher community-level poverty was associated with greater positive safer sex negotiation attitudes. Prevailing gender norms and overall women's empowerment in the community also had significant effects. While research on community influences calls for focusing on disadvantaged communities, our research highlights the importance of not underestimating the challenges that married women in economically privileged communities may face in negotiating safer sex. To have sufficient and equitable impact on married women's sexual and reproductive health, sexual and reproductive health promotion policies and programs need to be directed to women in wealthier communities as well.

  8. Documentary shows how public employment is making cities safer ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2016-06-10

    Jun 10, 2016 ... In an engaging new documentary film, researchers from the Centre for the Study of Violence and Reconciliation share their insights of how a public employment program in South Africa is making cities safer and more inclusive.

  9. Beyond HIV-serodiscordance: Partnership communication dynamics that affect engagement in safer conception care.

    Science.gov (United States)

    Matthews, Lynn T; Burns, Bridget F; Bajunirwe, Francis; Kabakyenga, Jerome; Bwana, Mwebesa; Ng, Courtney; Kastner, Jasmine; Kembabazi, Annet; Sanyu, Naomi; Kusasira, Adrine; Haberer, Jessica E; Bangsberg, David R; Kaida, Angela

    2017-01-01

    We explored acceptability and feasibility of safer conception methods among HIV-affected couples in Uganda. We recruited HIV-positive men and women on antiretroviral therapy (ART) ('index') from the Uganda Antiretroviral Rural Treatment Outcomes cohort who reported an HIV-negative or unknown-serostatus partner ('partner'), HIV-serostatus disclosure to partner, and personal or partner desire for a child within two years. We conducted in-depth interviews with 40 individuals from 20 couples, using a narrative approach with tailored images to assess acceptability of five safer conception strategies: ART for the infected partner, pre-exposure prophylaxis (PrEP) for the uninfected partner, condomless sex timed to peak fertility, manual insemination, and male circumcision. Translated and transcribed data were analyzed using thematic analysis. 11/20 index participants were women, median age of 32.5 years, median of 2 living children, and 80% had HIV-RNA perception: Participants had disparate understandings of HIV transmission and disagreed on the acceptable level of HIV risk to meet reproductive goals. (4) Partnership commitment: Participants revealed significant discord in perceptions of partnership commitment. All four types of partnership miscommunication introduced constraints to autonomous reproductive decision-making, particularly for women. Such miscommunication was common, as only 2 of 20 partnerships in our sample were mutually-disclosed with agreement across all four communication themes. Enthusiasm for safer conception programming is growing. Our findings highlight the importance of addressing gendered partnership communication regarding HIV disclosure, reproductive goals, acceptable HIV risk, and commitment, alongside technical safer conception advice. Failing to consider partnership dynamics across these domains risks limiting reach, uptake, adherence to, and retention in safer conception programming.

  10. Use of computer-assisted prediction of toxic effects of chemical substances

    International Nuclear Information System (INIS)

    Simon-Hettich, Brigitte; Rothfuss, Andreas; Steger-Hartmann, Thomas

    2006-01-01

    The current revision of the European policy for the evaluation of chemicals (REACH) has lead to a controversy with regard to the need of additional animal safety testing. To avoid increases in animal testing but also to save time and resources, alternative in silico or in vitro tests for the assessment of toxic effects of chemicals are advocated. The draft of the original document issued in 29th October 2003 by the European Commission foresees the use of alternative methods but does not give further specification on which methods should be used. Computer-assisted prediction models, so-called predictive tools, besides in vitro models, will likely play an essential role in the proposed repertoire of 'alternative methods'. The current discussion has urged the Advisory Committee of the German Toxicology Society to present its position on the use of predictive tools in toxicology. Acceptable prediction models already exist for those toxicological endpoints which are based on well-understood mechanism, such as mutagenicity and skin sensitization, whereas mechanistically more complex endpoints such as acute, chronic or organ toxicities currently cannot be satisfactorily predicted. A potential strategy to assess such complex toxicities will lie in their dissection into models for the different steps or pathways leading to the final endpoint. Integration of these models should result in a higher predictivity. Despite these limitations, computer-assisted prediction tools already today play a complementary role for the assessment of chemicals for which no data is available or for which toxicological testing is impractical due to the lack of availability of sufficient compounds for testing. Furthermore, predictive tools offer support in the screening and the subsequent prioritization of compound for further toxicological testing, as expected within the scope of the European REACH program. This program will also lead to the collection of high-quality data which will broaden the

  11. Prediction of novel synthetic pathways for the production of desired chemicals

    Directory of Open Access Journals (Sweden)

    Park Jin

    2010-03-01

    Full Text Available Abstract Background There have been several methods developed for the prediction of synthetic metabolic pathways leading to the production of desired chemicals. In these approaches, novel pathways were predicted based on chemical structure changes, enzymatic information, and/or reaction mechanisms, but the approaches generating a huge number of predicted results are difficult to be applied to real experiments. Also, some of these methods focus on specific pathways, and thus are limited to expansion to the whole metabolism. Results In the present study, we propose a system framework employing a retrosynthesis model with a prioritization scoring algorithm. This new strategy allows deducing the novel promising pathways for the synthesis of a desired chemical together with information on enzymes involved based on structural changes and reaction mechanisms present in the system database. The prioritization scoring algorithm employing Tanimoto coefficient and group contribution method allows examination of structurally qualified pathways to recognize which pathway is more appropriate. In addition, new concepts of binding site covalence, estimation of pathway distance and organism specificity were taken into account to identify the best synthetic pathway. Parameters of these factors can be evolutionarily optimized when a newly proven synthetic pathway is registered. As the proofs of concept, the novel synthetic pathways for the production of isobutanol, 3-hydroxypropionate, and butyryl-CoA were predicted. The prediction shows a high reliability, in which experimentally verified synthetic pathways were listed within the top 0.089% of the identified pathway candidates. Conclusions It is expected that the system framework developed in this study would be useful for the in silico design of novel metabolic pathways to be employed for the efficient production of chemicals, fuels and materials.

  12. Parent-Adolescent Sexual Communication and Adolescent Safer Sex Behavior: A Meta-Analysis.

    Science.gov (United States)

    Widman, Laura; Choukas-Bradley, Sophia; Noar, Seth M; Nesi, Jacqueline; Garrett, Kyla

    2016-01-01

    Parent-adolescent sexual communication has received considerable attention as a factor that can positively affect safer sex behavior among youth; however, the evidence linking such communication to youth contraceptive and condom use has not been empirically synthesized. To examine the effect of parent-adolescent sexual communication on safer sex behavior among youth and explore potential moderators of this association. A systematic search of studies published from database inception through June 30, 2014, using the MEDLINE, PsycINFO, and Communication & Mass Media Complete databases and relevant review articles yielded 5098 studies, of which 52 studies with 25,314 adolescents met the study eligibility criteria. Analysis was conducted from July 1, 2014, to July 27, 2015. Studies were included if they sampled adolescents (mean sample age ≤18 years), included an adolescent report of sexual communication with one or both parents, measured safer sex behavior, and were published in English. Correlation coefficients (r) and 95% CIs were computed from studies and meta-analyzed using random-effects models. Safer sex behavior, including use of contraceptives or condoms. Fifty-two articles, including 71 independent effects representing more than 3 decades of research on 25,314 adolescents (weighted mean age, 15.2 years) were synthesized. Across studies, there was a significant weighted mean effect (r = 0.10; 95% CI, 0.08-0.13) linking parent-adolescent sexual communication with safer sex behavior, which was statistically heterogeneous (Q = 203.50, P communication with girls (r = 0.12) than boys (r = 0.04) and among youth who discussed sex with their mothers (r = 0.14) compared with their fathers (r = 0.03). Effects did not differ for contraceptive vs condom use or among longitudinal vs cross-sectional studies, indicating that parent sexual communication had a similar effect across study designs and outcomes. Several methodological issues were

  13. Using a Narrative to Spark Safer Sex Communication

    Science.gov (United States)

    Donné, Lennie; Hoeks, John; Jansen, Carel

    2017-01-01

    Objective: College students are a group at risk for contracting sexually transmitted infections (STIs). While they are generally well informed about STIs, they do not consistently use condoms. An important element in preventing STIs is safer sex communication, especially with a sexual partner. This may be difficult, however, because of a lack of…

  14. Predicting chemical environments of bacteria from receptor signaling.

    Directory of Open Access Journals (Sweden)

    Diana Clausznitzer

    2014-10-01

    Full Text Available Sensory systems have evolved to respond to input stimuli of certain statistical properties, and to reliably transmit this information through biochemical pathways. Hence, for an experimentally well-characterized sensory system, one ought to be able to extract valuable information about the statistics of the stimuli. Based on dose-response curves from in vivo fluorescence resonance energy transfer (FRET experiments of the bacterial chemotaxis sensory system, we predict the chemical gradients chemotactic Escherichia coli cells typically encounter in their natural environment. To predict average gradients cells experience, we revaluate the phenomenological Weber's law and its generalizations to the Weber-Fechner law and fold-change detection. To obtain full distributions of gradients we use information theory and simulations, considering limitations of information transmission from both cell-external and internal noise. We identify broad distributions of exponential gradients, which lead to log-normal stimuli and maximal drift velocity. Our results thus provide a first step towards deciphering the chemical nature of complex, experimentally inaccessible cellular microenvironments, such as the human intestine.

  15. Prediction of aqueous and nonaqueous solubilities of chemicals with environmental interest by UNIFAC

    International Nuclear Information System (INIS)

    Kan, A.T.; Tomson, M.B.

    1995-01-01

    This paper is to investigate the accuracy and precision of predicting the aqueous and non-aqueous solubilities of a vast number of chemicals with significant environmental roles using the latest version of UNIFAC group interaction parameters. A few critical measurements to test specific UNIFAC calculations of nonaqueous solubilities are also reported. The chemicals included in the calculation have aqueous solubilities that span eleven orders of magnitude. Good agreement was observed between the UNIFAC predicted and literature reported aqueous solubilities for eleven groups of compounds. Similarly, UNIFAC successfully predicts the co-solvency of PCB in methanol/water solutions. The error between predicted and literature reported aqueous solubilities was larger for three groups of chemicals: long chain alkanes, phthalates, and chlorinated alkenes. The average absolute error in UNIFAC precision of aqueous solubilities is about 0.5 log units, but the average absolute error is only about 0.2 log units for chlorinated aromatic compounds in organic solvents. The application of UNIFAC approach to predict the fate of hydrocarbons and PCBs in soil column flushing, cosolvency and in natural gas pipeline liquids will be discussed

  16. AI AND SAR APPROACHES FOR PREDICTING CHEMICAL CARCINOGENICITY: SURVEY AND STATUS REPORT

    Science.gov (United States)

    A wide variety of artificial intelligence (AI) and structure-activity relationship (SAR approaches have been applied to tackling the general problem of predicting rodent chemical carcinogenicity. Given the diversity of chemical structures and mechanisms relative to this endpoin...

  17. Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids

    International Nuclear Information System (INIS)

    Kroon, Maaike C.; Buijs, Wim; Peters, Cor J.; Witkamp, Geert-Jan

    2007-01-01

    The long-term thermal stability of ionic liquids is of utmost importance for their industrial application. Although the thermal decomposition temperatures of various ionic liquids have been measured previously, experimental data on the thermal decomposition mechanisms and kinetics are scarce. It is desirable to develop quantitative chemical tools that can predict thermal decomposition mechanisms and temperatures (kinetics) of ionic liquids. In this work ab initio quantum chemical calculations (DFT-B3LYP) have been used to predict thermal decomposition mechanisms, temperatures and the activation energies of the thermal breakdown reactions. These quantum chemical calculations proved to be an excellent method to predict the thermal stability of various ionic liquids

  18. SAFER vehicle inspection: a multimodal robotic sensing platform

    Science.gov (United States)

    Page, David L.; Fougerolle, Yohan; Koschan, Andreas F.; Gribok, Andrei; Abidi, Mongi A.; Gorsich, David J.; Gerhart, Grant R.

    2004-09-01

    The current threats to U.S. security both military and civilian have led to an increased interest in the development of technologies to safeguard national facilities such as military bases, federal buildings, nuclear power plants, and national laboratories. As a result, the Imaging, Robotics, and Intelligent Systems (IRIS) Laboratory at The University of Tennessee (UT) has established a research consortium, known as SAFER (Security Automation and Future Electromotive Robotics), to develop, test, and deploy sensing and imaging systems for unmanned ground vehicles (UGV). The targeted missions for these UGV systems include -- but are not limited to --under vehicle threat assessment, stand-off check-point inspections, scout surveillance, intruder detection, obstacle-breach situations, and render-safe scenarios. This paper presents a general overview of the SAFER project. Beyond this general overview, we further focus on a specific problem where we collect 3D range scans of under vehicle carriages. These scans require appropriate segmentation and representation algorithms to facilitate the vehicle inspection process. We discuss the theory for these algorithms and present results from applying them to actual vehicle scans.

  19. Motivational influences on the safer sex behavior of agency-based male sex workers.

    Science.gov (United States)

    Smith, Michael D; Seal, David W

    2008-10-01

    Although indoor male sex workers (MSWs) have been found to engage in lower rates of HIV risk behavior with clients than street-based MSWs, few studies have examined the motivations behind such practices. We interviewed 30 MSWs working for the same escort agency regarding their safer sex practices with clients and their reasons for these. As in other research, MSWs reported little risk behavior with clients. Five motivational themes related to safer sex on the job emerged: health concerns, emotional intimacy, client attractiveness, relationships, and structural work factors. Results suggest that participants engaged in rational decision-making relative to sex with clients, facilitated by reduced economic incentive for riskier behavior and a supportive social context. MSWs desired a safe sexual work place, personal integrity, and minimal negative consequences to personal relationships. Collaborating with sex work employers to study their role in encouraging a safer workplace may be important to future research.

  20. A Safer Way to Fight Malaria in Mexico | IDRC - International ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2010-10-18

    supported malaria-control strategy in Mexico. The key is working together. Scientists pinpoint sources of malaria; communities destroy mosquito breeding grounds, such as algae in rivers, and spray homes with a safer pesticide.

  1. Toetsing van het gehalte duurzame veiligheid met Safer Transportation Network Planning : integratie van de ‘DV-gehaltemeter’ in het ontwerpprogramma ‘Safer-TNP’

    NARCIS (Netherlands)

    Hummel, T.

    2001-01-01

    Testing the sustainable-safety contents with Safer Transportation Network Planning. In the publication entitled “Developing a sustainable-safety meter (DV-meter) for measuring the sustainable-safety contents” (Van der Kooi & Dijkstra, 2000), the development of and a pilot measurement with a

  2. Multi-level Correlates of Safer Conception Methods Awareness and ...

    African Journals Online (AJOL)

    Many people living with HIV desire childbearing, but low cost safer conception methods (SCM) such as timed unprotected intercourse (TUI) and manual ... including perceived willingness to use SCM, knowledge of respondent's HIV status, HIV-seropositivity, marriage and equality in decision making within the relationship.

  3. Chemical Facility Security: Reauthorization, Policy Issues, and Options for Congress

    Science.gov (United States)

    2010-12-10

    gaseous chlorine disinfection to chloramine disinfection —a change identified by some advocacy groups as being an inherently safer substitution—as being...chemicals, such as chlorine, for purposes such as disinfection .29 Advocates for their inclusion in security regulations cite the presence of such...Science and Technology (S& T ) Directorate is engaged in a Chemical Infrastructure Risk Assessment Project that, among other goals, will assess the

  4. Consumers want safer meat - but not at all costs

    DEFF Research Database (Denmark)

    Mørkbak, Morten Raun; Christensen, Tove; Gyrd-Hansen, Dorte

    2008-01-01

    Consumers, the public authorities, and the food industry are all concerned with the safety of meat. The increasing demand for safer food from the consumers and the public authorities puts pressure on producers to identify efficient methods to reduce risks. Earlier studies have shown that consumer...

  5. Advanced and safer lithium-ion battery based on sustainable electrodes

    KAUST Repository

    Ding, Xiang; Huang, Xiaobing; Jin, Junling; Ming, Hai; Wang, Limin; Ming, Jun

    2018-01-01

    Seeking advanced and safer lithium-ion battery with sustainable characteristic is significant for the development of electronic devices and electric vehicles. Herein, a new porous TiO nanobundles (PTNBs) is synthesized though a scalable and green

  6. In silico prediction of toxicity of non-congeneric industrial chemicals using ensemble learning based modeling approaches

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Kunwar P., E-mail: kpsingh_52@yahoo.com; Gupta, Shikha

    2014-03-15

    Ensemble learning approach based decision treeboost (DTB) and decision tree forest (DTF) models are introduced in order to establish quantitative structure–toxicity relationship (QSTR) for the prediction of toxicity of 1450 diverse chemicals. Eight non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals was evaluated using Tanimoto similarity index. Stochastic gradient boosting and bagging algorithms supplemented DTB and DTF models were constructed for classification and function optimization problems using the toxicity end-point in T. pyriformis. Special attention was drawn to prediction ability and robustness of the models, investigated both in external and 10-fold cross validation processes. In complete data, optimal DTB and DTF models rendered accuracies of 98.90%, 98.83% in two-category and 98.14%, 98.14% in four-category toxicity classifications. Both the models further yielded classification accuracies of 100% in external toxicity data of T. pyriformis. The constructed regression models (DTB and DTF) using five descriptors yielded correlation coefficients (R{sup 2}) of 0.945, 0.944 between the measured and predicted toxicities with mean squared errors (MSEs) of 0.059, and 0.064 in complete T. pyriformis data. The T. pyriformis regression models (DTB and DTF) applied to the external toxicity data sets yielded R{sup 2} and MSE values of 0.637, 0.655; 0.534, 0.507 (marine bacteria) and 0.741, 0.691; 0.155, 0.173 (algae). The results suggest for wide applicability of the inter-species models in predicting toxicity of new chemicals for regulatory purposes. These approaches provide useful strategy and robust tools in the screening of ecotoxicological risk or environmental hazard potential of chemicals. - Graphical abstract: Importance of input variables in DTB and DTF classification models for (a) two-category, and (b) four-category toxicity intervals in T. pyriformis data. Generalization and predictive abilities of the

  7. In silico prediction of toxicity of non-congeneric industrial chemicals using ensemble learning based modeling approaches

    International Nuclear Information System (INIS)

    Singh, Kunwar P.; Gupta, Shikha

    2014-01-01

    Ensemble learning approach based decision treeboost (DTB) and decision tree forest (DTF) models are introduced in order to establish quantitative structure–toxicity relationship (QSTR) for the prediction of toxicity of 1450 diverse chemicals. Eight non-quantum mechanical molecular descriptors were derived. Structural diversity of the chemicals was evaluated using Tanimoto similarity index. Stochastic gradient boosting and bagging algorithms supplemented DTB and DTF models were constructed for classification and function optimization problems using the toxicity end-point in T. pyriformis. Special attention was drawn to prediction ability and robustness of the models, investigated both in external and 10-fold cross validation processes. In complete data, optimal DTB and DTF models rendered accuracies of 98.90%, 98.83% in two-category and 98.14%, 98.14% in four-category toxicity classifications. Both the models further yielded classification accuracies of 100% in external toxicity data of T. pyriformis. The constructed regression models (DTB and DTF) using five descriptors yielded correlation coefficients (R 2 ) of 0.945, 0.944 between the measured and predicted toxicities with mean squared errors (MSEs) of 0.059, and 0.064 in complete T. pyriformis data. The T. pyriformis regression models (DTB and DTF) applied to the external toxicity data sets yielded R 2 and MSE values of 0.637, 0.655; 0.534, 0.507 (marine bacteria) and 0.741, 0.691; 0.155, 0.173 (algae). The results suggest for wide applicability of the inter-species models in predicting toxicity of new chemicals for regulatory purposes. These approaches provide useful strategy and robust tools in the screening of ecotoxicological risk or environmental hazard potential of chemicals. - Graphical abstract: Importance of input variables in DTB and DTF classification models for (a) two-category, and (b) four-category toxicity intervals in T. pyriformis data. Generalization and predictive abilities of the

  8. Do Safer Sex Self-Efficacy, Attitudes toward Condoms, and HIV Transmission Risk Beliefs Differ among Men who have Sex with Men, Heterosexual Men, and Women Living with HIV?

    Science.gov (United States)

    Widman, Laura; Golin, Carol E.; Grodensky, Catherine A.; Suchindran, Chirayath

    2013-01-01

    To understand sexual decision-making processes among people living with HIV, we compared safer sex self-efficacy, condom attitudes, sexual beliefs, and rates of unprotected anal or vaginal intercourse with at-risk partners (UAVI-AR) in the past 3 months among 476 people living with HIV: 185 men who have sex with men (MSM), 130 heterosexual men, and 161 heterosexual women. Participants were enrolled in SafeTalk, a randomized, controlled trial of a safer sex intervention. We found 15% of MSM, 9% of heterosexual men, and 12% of heterosexual women engaged in UAVI-AR. Groups did not differ in self-efficacy or sexual attitudes/beliefs. However, the associations between these variables and UAVI-AR varied within groups: greater self-efficacy predicted less UAVI-AR for MSM and women, whereas more positive condom attitudes – but not self-efficacy – predicted less UAVI-AR for heterosexual men. These results suggest HIV prevention programs should tailor materials to different subgroups. PMID:22252475

  9. Comparative study of biodegradability prediction of chemicals using decision trees, functional trees, and logistic regression.

    Science.gov (United States)

    Chen, Guangchao; Li, Xuehua; Chen, Jingwen; Zhang, Ya-Nan; Peijnenburg, Willie J G M

    2014-12-01

    Biodegradation is the principal environmental dissipation process of chemicals. As such, it is a dominant factor determining the persistence and fate of organic chemicals in the environment, and is therefore of critical importance to chemical management and regulation. In the present study, the authors developed in silico methods assessing biodegradability based on a large heterogeneous set of 825 organic compounds, using the techniques of the C4.5 decision tree, the functional inner regression tree, and logistic regression. External validation was subsequently carried out by 2 independent test sets of 777 and 27 chemicals. As a result, the functional inner regression tree exhibited the best predictability with predictive accuracies of 81.5% and 81.0%, respectively, on the training set (825 chemicals) and test set I (777 chemicals). Performance of the developed models on the 2 test sets was subsequently compared with that of the Estimation Program Interface (EPI) Suite Biowin 5 and Biowin 6 models, which also showed a better predictability of the functional inner regression tree model. The model built in the present study exhibits a reasonable predictability compared with existing models while possessing a transparent algorithm. Interpretation of the mechanisms of biodegradation was also carried out based on the models developed. © 2014 SETAC.

  10. New approach to predict photoallergic potentials of chemicals based on murine local lymph node assay.

    Science.gov (United States)

    Maeda, Yosuke; Hirosaki, Haruka; Yamanaka, Hidenori; Takeyoshi, Masahiro

    2018-05-23

    Photoallergic dermatitis, caused by pharmaceuticals and other consumer products, is a very important issue in human health. However, S10 guidelines of the International Conference on Harmonization do not recommend the existing prediction methods for photoallergy because of their low predictability in human cases. We applied local lymph node assay (LLNA), a reliable, quantitative skin sensitization prediction test, to develop a new photoallergy prediction method. This method involves a three-step approach: (1) ultraviolet (UV) absorption analysis; (2) determination of no observed adverse effect level for skin phototoxicity based on LLNA; and (3) photoallergy evaluation based on LLNA. Photoallergic potential of chemicals was evaluated by comparing lymph node cell proliferation among groups treated with chemicals with minimal effect levels of skin sensitization and skin phototoxicity under UV irradiation (UV+) or non-UV irradiation (UV-). A case showing significant difference (P < .05) in lymph node cell proliferation rates between UV- and UV+ groups was considered positive for photoallergic reaction. After testing 13 chemicals, seven human photoallergens tested positive and the other six, with no evidence of causing photoallergic dermatitis or UV absorption, tested negative. Among these chemicals, both doxycycline hydrochloride and minocycline hydrochloride were tetracycline antibiotics with different photoallergic properties, and the new method clearly distinguished between the photoallergic properties of these chemicals. These findings suggested high predictability of our method; therefore, it is promising and effective in predicting human photoallergens. Copyright © 2018 John Wiley & Sons, Ltd.

  11. SAFERE: Southern African Feminist Review - Vol 3, No 1 (1999)

    African Journals Online (AJOL)

    Feminism and Masculinity in an African Capitalist Context: · EMAIL FULL TEXT EMAIL FULL TEXT DOWNLOAD FULL TEXT DOWNLOAD FULL TEXT. Mwenda G. Ntarangwi, 19-32. http://dx.doi.org/10.4314/safere.v3i1.23948 ...

  12. CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.

    Science.gov (United States)

    Bhhatarai, Barun; Teetz, Wolfram; Liu, Tao; Öberg, Tomas; Jeliazkova, Nina; Kochev, Nikolay; Pukalov, Ognyan; Tetko, Igor V; Kovarich, Simona; Papa, Ester; Gramatica, Paola

    2011-03-14

    Quantitative structure property relationship (QSPR) studies on per- and polyfluorinated chemicals (PFCs) on melting point (MP) and boiling point (BP) are presented. The training and prediction chemicals used for developing and validating the models were selected from Syracuse PhysProp database and literatures. The available experimental data sets were split in two different ways: a) random selection on response value, and b) structural similarity verified by self-organizing-map (SOM), in order to propose reliable predictive models, developed only on the training sets and externally verified on the prediction sets. Individual linear and non-linear approaches based models developed by different CADASTER partners on 0D-2D Dragon descriptors, E-state descriptors and fragment based descriptors as well as consensus model and their predictions are presented. In addition, the predictive performance of the developed models was verified on a blind external validation set (EV-set) prepared using PERFORCE database on 15 MP and 25 BP data respectively. This database contains only long chain perfluoro-alkylated chemicals, particularly monitored by regulatory agencies like US-EPA and EU-REACH. QSPR models with internal and external validation on two different external prediction/validation sets and study of applicability-domain highlighting the robustness and high accuracy of the models are discussed. Finally, MPs for additional 303 PFCs and BPs for 271 PFCs were predicted for which experimental measurements are unknown. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Economic model predictive control theory, formulations and chemical process applications

    CERN Document Server

    Ellis, Matthew; Christofides, Panagiotis D

    2017-01-01

    This book presents general methods for the design of economic model predictive control (EMPC) systems for broad classes of nonlinear systems that address key theoretical and practical considerations including recursive feasibility, closed-loop stability, closed-loop performance, and computational efficiency. Specifically, the book proposes: Lyapunov-based EMPC methods for nonlinear systems; two-tier EMPC architectures that are highly computationally efficient; and EMPC schemes handling explicitly uncertainty, time-varying cost functions, time-delays and multiple-time-scale dynamics. The proposed methods employ a variety of tools ranging from nonlinear systems analysis, through Lyapunov-based control techniques to nonlinear dynamic optimization. The applicability and performance of the proposed methods are demonstrated through a number of chemical process examples. The book presents state-of-the-art methods for the design of economic model predictive control systems for chemical processes. In addition to being...

  14. Immobilizer-assisted management of metal-contaminated agricultural soils for safer food production.

    Science.gov (United States)

    Kim, Kwon-Rae; Kim, Jeong-Gyu; Park, Jeong-Sik; Kim, Min-Suk; Owens, Gary; Youn, Gyu-Hoon; Lee, Jin-Su

    2012-07-15

    Production of food crops on metal contaminated agricultural soils is of concern because consumers are potentially exposed to hazardous metals via dietary intake of such crops or crop derived products. Therefore, the current study was conducted to develop management protocols for crop cultivation to allow safer food production. Metal uptake, as influenced by pH change-induced immobilizing agents (dolomite, steel slag, and agricultural lime) and sorption agents (zeolite and compost), was monitored in three common plants representative of leafy (Chinese cabbage), root (spring onion) and fruit (red pepper) vegetables, in a field experiment. The efficiency of the immobilizing agents was assessed by their ability to decrease the phytoavailability of metals (Cd, Pb, and Zn). The fruit vegetable (red pepper) showed the least accumulation of Cd (0.16-0.29 mgkg(-1) DW) and Pb (0.2-0.9 mgkg(-1) DW) in edible parts regardless of treatment, indicating selection of low metal accumulating crops was a reasonable strategy for safer food production. However, safer food production was more likely to be achievable by combining crop selection with immobilizing agent amendment of soils. Among the immobilizing agents, pH change-induced immobilizers were more effective than sorption agents, showing decreases in Cd and Pb concentrations in each plant well below standard limits. The efficiency of pH change-induced immobilizers was also comparable to reductions obtained by 'clean soil cover' where the total metal concentrations of the plow layer was reduced via capping the surface with uncontaminated soil, implying that pH change-induced immobilizers can be practically applied to metal contaminated agricultural soils for safer food production. Copyright © 2012 Elsevier Ltd. All rights reserved.

  15. A framework for an alternatives assessment dashboard for evaluating chemical alternatives applied to flame retardants for electronic applications

    Science.gov (United States)

    The goal of alternatives assessment (AA) is to facilitate a comparison of alternatives to a chemical of concern, resulting in the identification of safer alternatives. A two-stage methodology for comparing chemical alternatives was developed. In the first stage, alternatives are ...

  16. Evaluation of Predicted and Observed Data on Biotransformation of Twenty-Nine Trace Organic Chemicals

    KAUST Repository

    Bertolini, Maria

    2011-07-01

    Trace organic chemicals present in household products, pesticides, pharmaceuticals and personal care products may have adverse ecotoxicological effects once they are released to the environment. These chemicals are usually transported with the sewage to wastewater treatment facilities, where they might be attenuated depending on the degree of treatment applied prior to discharge to receiving streams. This study evaluates the removal performance of 29 trace organic compounds during two different activated sludge treatment systems. Predominant attenuation processes such as biotransformation and sorption for the target compounds were identified. Biotransformation rate constants determined in this study were used to assess removal of compounds from other treatment plants with similar operational conditions, using data gathered from the literature. The commercial software Catalogic was applied to predict environmental fate of chemicals. The software program consisted of four models able to simulate molecular transformations and to generate degradation trees. In order to assess the accuracy of this program in predicting biotransformation, one biodegradation model is used to contrast predicted degradation pathway with metabolic pathways reported in the literature. The predicted outcome was correct for more than 40 percent of the 29 targeted substances, while 38 percent of the chemicals exhibited some degree of lower agreement between predicted and observed pathways. Percent removal data determined for the two treatment facilities was compared with transformation probability output from Catalogic. About 80 percent of the 29 compounds exhibited a good correlation between probability of transformation of the parent compound and percent removal data from the two treatment plants (R2 = 0.82 and 0.9). Based upon findings for 29 trace organic chemicals regarding removal during activated sludge treatment, attacked fragments present in their structures, predicted data from

  17. Predicting skin permeability from complex chemical mixtures

    International Nuclear Information System (INIS)

    Riviere, Jim E.; Brooks, James D.

    2005-01-01

    Occupational and environmental exposure to topical chemicals is usually in the form of complex chemical mixtures, yet risk assessment is based on experimentally derived data from individual chemical exposures from a single, usually aqueous vehicle, or from computed physiochemical properties. We present an approach using hybrid quantitative structure permeation relationships (QSPeR) models where absorption through porcine skin flow-through diffusion cells is well predicted using a QSPeR model describing the individual penetrants, coupled with a mixture factor (MF) that accounts for physicochemical properties of the vehicle/mixture components. The baseline equation is log k p = c + mMF + aΣα 2 H + bΣβ 2 H + sπ 2 H + rR 2 + vV x where Σα 2 H is the hydrogen-bond donor acidity, Σβ 2 H is the hydrogen-bond acceptor basicity, π 2 H is the dipolarity/polarizability, R 2 represents the excess molar refractivity, and V x is the McGowan volume of the penetrants of interest; c, m, a, b, s, r, and v are strength coefficients coupling these descriptors to skin permeability (k p ) of 12 penetrants (atrazine, chlorpyrifos, ethylparathion, fenthion, methylparathion, nonylphenol, ρ-nitrophenol, pentachlorophenol, phenol, propazine, simazine, and triazine) in 24 mixtures. Mixtures consisted of full factorial combinations of vehicles (water, ethanol, propylene glycol) and additives (sodium lauryl sulfate, methyl nicotinate). An additional set of 4 penetrants (DEET, SDS, permethrin, ricinoleic acid) in different mixtures were included to assess applicability of this approach. This resulted in a dataset of 16 compounds administered in 344 treatment combinations. Across all exposures with no MF, R 2 for absorption was 0.62. With the MF, correlations increased up to 0.78. Parameters correlated to the MF include refractive index, polarizability and log (1/Henry's Law Constant) of the mixture components. These factors should not be considered final as the focus of these studies

  18. Learning to predict chemical reactions.

    Science.gov (United States)

    Kayala, Matthew A; Azencott, Chloé-Agathe; Chen, Jonathan H; Baldi, Pierre

    2011-09-26

    Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles, respectively, are not high throughput, are not generalizable or scalable, and lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry data set consisting of 1630 full multistep reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top-ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of nonproductive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

  19. Learning to Predict Chemical Reactions

    Science.gov (United States)

    Kayala, Matthew A.; Azencott, Chloé-Agathe; Chen, Jonathan H.

    2011-01-01

    Being able to predict the course of arbitrary chemical reactions is essential to the theory and applications of organic chemistry. Approaches to the reaction prediction problems can be organized around three poles corresponding to: (1) physical laws; (2) rule-based expert systems; and (3) inductive machine learning. Previous approaches at these poles respectively are not high-throughput, are not generalizable or scalable, or lack sufficient data and structure to be implemented. We propose a new approach to reaction prediction utilizing elements from each pole. Using a physically inspired conceptualization, we describe single mechanistic reactions as interactions between coarse approximations of molecular orbitals (MOs) and use topological and physicochemical attributes as descriptors. Using an existing rule-based system (Reaction Explorer), we derive a restricted chemistry dataset consisting of 1630 full multi-step reactions with 2358 distinct starting materials and intermediates, associated with 2989 productive mechanistic steps and 6.14 million unproductive mechanistic steps. And from machine learning, we pose identifying productive mechanistic steps as a statistical ranking, information retrieval, problem: given a set of reactants and a description of conditions, learn a ranking model over potential filled-to-unfilled MO interactions such that the top ranked mechanistic steps yield the major products. The machine learning implementation follows a two-stage approach, in which we first train atom level reactivity filters to prune 94.00% of non-productive reactions with a 0.01% error rate. Then, we train an ensemble of ranking models on pairs of interacting MOs to learn a relative productivity function over mechanistic steps in a given system. Without the use of explicit transformation patterns, the ensemble perfectly ranks the productive mechanism at the top 89.05% of the time, rising to 99.86% of the time when the top four are considered. Furthermore, the system

  20. Fast and accurate covalent bond predictions using perturbation theory in chemical space

    Science.gov (United States)

    Chang, Kuang-Yu; von Lilienfeld, Anatole

    I will discuss the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among systems of different chemical composition. We have investigated single, double, and triple bonds occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order estimates of covalent bonding potentials can achieve chemical accuracy (within 1 kcal/mol) if the alchemical interpolation is vertical (fixed geometry) among chemical elements from third and fourth row of the periodic table. When applied to nonbonded systems of molecular dimers or solids such as III-V semiconductors, alanates, alkali halides, and transition metals, similar observations hold, enabling rapid predictions of van der Waals energies, defect energies, band-structures, crystal structures, and lattice constants.

  1. Predicting acute aquatic toxicity of structurally diverse chemicals in fish using artificial intelligence approaches.

    Science.gov (United States)

    Singh, Kunwar P; Gupta, Shikha; Rai, Premanjali

    2013-09-01

    The research aims to develop global modeling tools capable of categorizing structurally diverse chemicals in various toxicity classes according to the EEC and European Community directives, and to predict their acute toxicity in fathead minnow using set of selected molecular descriptors. Accordingly, artificial intelligence approach based classification and regression models, such as probabilistic neural networks (PNN), generalized regression neural networks (GRNN), multilayer perceptron neural network (MLPN), radial basis function neural network (RBFN), support vector machines (SVM), gene expression programming (GEP), and decision tree (DT) were constructed using the experimental toxicity data. Diversity and non-linearity in the chemicals' data were tested using the Tanimoto similarity index and Brock-Dechert-Scheinkman statistics. Predictive and generalization abilities of various models constructed here were compared using several statistical parameters. PNN and GRNN models performed relatively better than MLPN, RBFN, SVM, GEP, and DT. Both in two and four category classifications, PNN yielded a considerably high accuracy of classification in training (95.85 percent and 90.07 percent) and validation data (91.30 percent and 86.96 percent), respectively. GRNN rendered a high correlation between the measured and model predicted -log LC50 values both for the training (0.929) and validation (0.910) data and low prediction errors (RMSE) of 0.52 and 0.49 for two sets. Efficiency of the selected PNN and GRNN models in predicting acute toxicity of new chemicals was adequately validated using external datasets of different fish species (fathead minnow, bluegill, trout, and guppy). The PNN and GRNN models showed good predictive and generalization abilities and can be used as tools for predicting toxicities of structurally diverse chemical compounds. Copyright © 2013 Elsevier Inc. All rights reserved.

  2. Short-Term Impact of Safer Choices: A Multicomponent, School-Based HIV, Other STD, and Pregnancy Prevention Program.

    Science.gov (United States)

    Coyle, Karin; Basen-Engquist, Karen; Kirby, Douglas; Parcel, Guy; Banspach, Stephen; Harrist, Ronald; Baumler, Elizabeth; Weil, Marsha

    1999-01-01

    Evaluated the effectiveness of the first year of "Safer Choices," a two-year, multicomponent HIV, STD, and pregnancy-prevention program for high school students based on social theory. Student self-report surveys indicated that "Safer Choices" succeeded in reducing selected risk behaviors and in enhancing selected protective…

  3. TALOS+: a hybrid method for predicting protein backbone torsion angles from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Delaglio, Frank [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Cornilescu, Gabriel [National Magnetic Resonance Facility (United States); Bax, Ad [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)], E-mail: bax@nih.gov

    2009-08-15

    NMR chemical shifts in proteins depend strongly on local structure. The program TALOS establishes an empirical relation between {sup 13}C, {sup 15}N and {sup 1}H chemical shifts and backbone torsion angles {phi} and {psi} (Cornilescu et al. J Biomol NMR 13 289-302, 1999). Extension of the original 20-protein database to 200 proteins increased the fraction of residues for which backbone angles could be predicted from 65 to 74%, while reducing the error rate from 3 to 2.5%. Addition of a two-layer neural network filter to the database fragment selection process forms the basis for a new program, TALOS+, which further enhances the prediction rate to 88.5%, without increasing the error rate. Excluding the 2.5% of residues for which TALOS+ makes predictions that strongly differ from those observed in the crystalline state, the accuracy of predicted {phi} and {psi} angles, equals {+-}13{sup o}. Large discrepancies between predictions and crystal structures are primarily limited to loop regions, and for the few cases where multiple X-ray structures are available such residues are often found in different states in the different structures. The TALOS+ output includes predictions for individual residues with missing chemical shifts, and the neural network component of the program also predicts secondary structure with good accuracy.

  4. PREDICTION METRICS FOR CHEMICAL DETECTION IN LONG-WAVE INFRARED HYPERSPECTRAL IMAGERY

    Energy Technology Data Exchange (ETDEWEB)

    Chilton, M.; Walsh, S.J.; Daly, D.S.

    2009-01-01

    Natural and man-made chemical processes generate gaseous plumes that may be detected by hyperspectral imaging, which produces a matrix of spectra affected by the chemical constituents of the plume, the atmosphere, the bounding background surface and instrument noise. A physics-based model of observed radiance shows that high chemical absorbance and low background emissivity result in a larger chemical signature. Using simulated hyperspectral imagery, this study investigated two metrics which exploited this relationship. The objective was to explore how well the chosen metrics predicted when a chemical would be more easily detected when comparing one background type to another. The two predictor metrics correctly rank ordered the backgrounds for about 94% of the chemicals tested as compared to the background rank orders from Whitened Matched Filtering (a detection algorithm) of the simulated spectra. These results suggest that the metrics provide a reasonable summary of how the background emissivity and chemical absorbance interact to produce the at-sensor chemical signal. This study suggests that similarly effective predictors that account for more general physical conditions may be derived.

  5. A Pilot Model for the NASA Simplified Aid for EVA Rescue (SAFER) (Single-Axis Pitch Task)

    Science.gov (United States)

    Handley, Patrick Mark

    This thesis defines, tests, and validates a descriptive pilot model for a single-axis pitch control task of the Simplified Aid for EVA Rescue (SAFER). SAFER is a small propulsive jetpack used by astronauts for self-rescue. Pilot model research supports development of improved self-rescue strategies and technologies through insights into pilot behavior.This thesis defines a multi-loop pilot model. The innermost loop controls the hand controller, the middle loop controls pitch rate, and the outer loop controls pitch angle. A human-in-the-loop simulation was conducted to gather data from a human pilot. Quantitative and qualitative metrics both indicate that the model is an acceptable fit to the human data. Fuel consumption was nearly identical; time to task completion matched very well. There is some evidence that the model responds faster to initial pitch rates than the human, artificially decreasing the model's time to task completion. This pilot model is descriptive, not predictive, of the human pilot. Insights are made into pilot behavior from this research. Symmetry implies that the human responds to positive and negative initial conditions with the same strategy. The human pilot appears indifferent to pitch angles within 0.5 deg, coasts at a constant pitch rate 1.09 deg/s, and has a reaction delay of 0.1 s.

  6. In vivo ultrasound and biometric measurements predict the empty body chemical composition in Nellore cattle.

    Science.gov (United States)

    Castilhos, A M; Francisco, C L; Branco, R H; Bonilha, S F M; Mercadante, M E Z; Meirelles, P R L; Pariz, C M; Jorge, A M

    2018-05-04

    Evaluation of the body chemical composition of beef cattle can only be measured postmortem and those data cannot be used in real production scenarios to adjust nutritional plans. The objective of this study was to develop multiple linear regression equations from in vivo measurements, such as ultrasound parameters [backfat thickness (uBFT, mm), rump fat thickness (uRF, mm), and ribeye area (uLMA, cm2)], shrunk body weight (SBW, kg), age (AG, d), hip height (HH, m), as well as from postmortem measurements (composition of the 9th to 11th rib section) to predict the empty body and carcass chemical composition for Nellore cattle. Thirty-three young bulls were used (339 ± 36.15 kg and 448 ± 17.78 d for initial weight and age, respectively). Empty body chemical composition (protein, fat, water, and ash in kg) was obtained by combining noncarcass and carcass components. Data were analyzed using the PROC REG procedure of SAS software. Mallows' Cp values were close to the ideal value of number of independent variables in the prediction equations plus one. Equations to predict chemical components of both empty body and carcass using in vivo measurements presented higher R2 values than those determined by postmortem measurements. Chemical composition of the empty body using in vivo measurements was predicted with R2 > 0.73. Equations to predict chemical composition of the carcass from in vivo measurements showed R2 lower (R2Chemical compounds from components of the empty body of Nellore cattle can be calculated by the following equations: protein (kg) = 47.92 + 0.18 × SBW - 1.46 × uRF - 30.72 × HH (R2 = 0.94, RMSPE = 1.79); fat (kg) = 11.33 + 0.16 × SBW + 2.09 × uRF - 0.06 × AG (R2 = 0.74, RMSPE = 4.18); water (kg) = - 34.00 + 0.55 × SBW + 0.10 × AG - 2.34 × uRF (R2 = 0.96, RMSPE = 5.47). In conclusion, the coefficients of determination (for determining the chemical composition of the empty body) of the equations derived from in vivo measures were higher than those

  7. Efficient first-principles prediction of solid stability: Towards chemical accuracy

    Science.gov (United States)

    Zhang, Yubo; Kitchaev, Daniil A.; Yang, Julia; Chen, Tina; Dacek, Stephen T.; Sarmiento-Pérez, Rafael A.; Marques, Maguel A. L.; Peng, Haowei; Ceder, Gerbrand; Perdew, John P.; Sun, Jianwei

    2018-03-01

    The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt, is critical to the prediction of materials synthesis, reactivity and properties. Here, we demonstrate that density functional theory, with the recently developed strongly constrained and appropriately normed (SCAN) functional, has advanced to a point where both facets of the stability problem can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. SCAN therefore offers a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

  8. QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants.

    Science.gov (United States)

    Kovarich, Simona; Papa, Ester; Gramatica, Paola

    2011-06-15

    The identification of potential endocrine disrupting (ED) chemicals is an important task for the scientific community due to their diffusion in the environment; the production and use of such compounds will be strictly regulated through the authorization process of the REACH regulation. To overcome the problem of insufficient experimental data, the quantitative structure-activity relationship (QSAR) approach is applied to predict the ED activity of new chemicals. In the present study QSAR classification models are developed, according to the OECD principles, to predict the ED potency for a class of emerging ubiquitary pollutants, viz. brominated flame retardants (BFRs). Different endpoints related to ED activity (i.e. aryl hydrocarbon receptor agonism and antagonism, estrogen receptor agonism and antagonism, androgen and progesterone receptor antagonism, T4-TTR competition, E2SULT inhibition) are modeled using the k-NN classification method. The best models are selected by maximizing the sensitivity and external predictive ability. We propose simple QSARs (based on few descriptors) characterized by internal stability, good predictive power and with a verified applicability domain. These models are simple tools that are applicable to screen BFRs in relation to their ED activity, and also to design safer alternatives, in agreement with the requirements of REACH regulation at the authorization step. Copyright © 2011 Elsevier B.V. All rights reserved.

  9. A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicals

    International Nuclear Information System (INIS)

    Peyret, Thomas; Poulin, Patrick; Krishnan, Kannan

    2010-01-01

    The algorithms in the literature focusing to predict tissue:blood PC (P tb ) for environmental chemicals and tissue:plasma PC based on total (K p ) or unbound concentration (K pu ) for drugs differ in their consideration of binding to hemoglobin, plasma proteins and charged phospholipids. The objective of the present study was to develop a unified algorithm such that P tb , K p and K pu for both drugs and environmental chemicals could be predicted. The development of the unified algorithm was accomplished by integrating all mechanistic algorithms previously published to compute the PCs. Furthermore, the algorithm was structured in such a way as to facilitate predictions of the distribution of organic compounds at the macro (i.e. whole tissue) and micro (i.e. cells and fluids) levels. The resulting unified algorithm was applied to compute the rat P tb , K p or K pu of muscle (n = 174), liver (n = 139) and adipose tissue (n = 141) for acidic, neutral, zwitterionic and basic drugs as well as ketones, acetate esters, alcohols, aliphatic hydrocarbons, aromatic hydrocarbons and ethers. The unified algorithm reproduced adequately the values predicted previously by the published algorithms for a total of 142 drugs and chemicals. The sensitivity analysis demonstrated the relative importance of the various compound properties reflective of specific mechanistic determinants relevant to prediction of PC values of drugs and environmental chemicals. Overall, the present unified algorithm uniquely facilitates the computation of macro and micro level PCs for developing organ and cellular-level PBPK models for both chemicals and drugs.

  10. Simultaneous virtual prediction of anti-Escherichia coli activities and ADMET profiles: A chemoinformatic complementary approach for high-throughput screening.

    Science.gov (United States)

    Speck-Planche, Alejandro; Cordeiro, M N D S

    2014-02-10

    Escherichia coli remains one of the principal pathogens that cause nosocomial infections, medical conditions that are increasingly common in healthcare facilities. E. coli is intrinsically resistant to many antibiotics, and multidrug-resistant strains have emerged recently. Chemoinformatics has been a great ally of experimental methodologies such as high-throughput screening, playing an important role in the discovery of effective antibacterial agents. However, there is no approach that can design safer anti-E. coli agents, because of the multifactorial nature and complexity of bacterial diseases and the lack of desirable ADMET (absorption, distribution, metabolism, elimination, and toxicity) profiles as a major cause of disapproval of drugs. In this work, we introduce the first multitasking model based on quantitative-structure biological effect relationships (mtk-QSBER) for simultaneous virtual prediction of anti-E. coli activities and ADMET properties of drugs and/or chemicals under many experimental conditions. The mtk-QSBER model was developed from a large and heterogeneous data set of more than 37800 cases, exhibiting overall accuracies of >95% in both training and prediction (validation) sets. The utility of our mtk-QSBER model was demonstrated by performing virtual prediction of properties for the investigational drug avarofloxacin (AVX) under 260 different experimental conditions. Results converged with the experimental evidence, confirming the remarkable anti-E. coli activities and safety of AVX. Predictions also showed that our mtk-QSBER model can be a promising computational tool for virtual screening of desirable anti-E. coli agents, and this chemoinformatic approach could be extended to the search for safer drugs with defined pharmacological activities.

  11. Developing a predictive model for the chemical composition of soot nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Violi, Angela [Univ. of Michigan, Ann Arbor, MI (United States); Michelsen, Hope [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Hansen, Nils [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Wilson, Kevin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2017-04-07

    In order to provide the scientific foundation to enable technology breakthroughs in transportation fuel, it is important to develop a combustion modeling capability to optimize the operation and design of evolving fuels in advanced engines for transportation applications. The goal of this proposal is to develop a validated predictive model to describe the chemical composition of soot nanoparticles in premixed and diffusion flames. Atomistic studies in conjunction with state-of-the-art experiments are the distinguishing characteristics of this unique interdisciplinary effort. The modeling effort has been conducted at the University of Michigan by Prof. A. Violi. The experimental work has entailed a series of studies using different techniques to analyze gas-phase soot precursor chemistry and soot particle production in premixed and diffusion flames. Measurements have provided spatial distributions of polycyclic aromatic hydrocarbons and other gas-phase species and size and composition of incipient soot nanoparticles for comparison with model results. The experimental team includes Dr. N. Hansen and H. Michelsen at Sandia National Labs' Combustion Research Facility, and Dr. K. Wilson as collaborator at Lawrence Berkeley National Lab's Advanced Light Source. Our results show that the chemical and physical properties of nanoparticles affect the coagulation behavior in soot formation, and our results on an experimentally validated, predictive model for the chemical composition of soot nanoparticles will not only enhance our understanding of soot formation since but will also allow the prediction of particle size distributions under combustion conditions. These results provide a novel description of soot formation based on physical and chemical properties of the particles for use in the next generation of soot models and an enhanced capability for facilitating the design of alternative fuels and the engines they will power.

  12. Application showcases for a small scale membrane contactor for fine chemical processes

    NARCIS (Netherlands)

    Roelands, C.P.M.; Ngene, I.S.

    2011-01-01

    The transition from batch to continuous processing in fine-chemicals industries offers many advantages; among these are a high volumetric productivity, improved control over reaction conditions resulting in a higher yield and selectivity, a small footprint and a safer process due to a smaller

  13. Predicting in vivo effect levels for repeat-dose systemic toxicity using chemical, biological, kinetic and study covariates.

    Science.gov (United States)

    Truong, Lisa; Ouedraogo, Gladys; Pham, LyLy; Clouzeau, Jacques; Loisel-Joubert, Sophie; Blanchet, Delphine; Noçairi, Hicham; Setzer, Woodrow; Judson, Richard; Grulke, Chris; Mansouri, Kamel; Martin, Matthew

    2018-02-01

    In an effort to address a major challenge in chemical safety assessment, alternative approaches for characterizing systemic effect levels, a predictive model was developed. Systemic effect levels were curated from ToxRefDB, HESS-DB and COSMOS-DB from numerous study types totaling 4379 in vivo studies for 1247 chemicals. Observed systemic effects in mammalian models are a complex function of chemical dynamics, kinetics, and inter- and intra-individual variability. To address this complex problem, systemic effect levels were modeled at the study-level by leveraging study covariates (e.g., study type, strain, administration route) in addition to multiple descriptor sets, including chemical (ToxPrint, PaDEL, and Physchem), biological (ToxCast), and kinetic descriptors. Using random forest modeling with cross-validation and external validation procedures, study-level covariates alone accounted for approximately 15% of the variance reducing the root mean squared error (RMSE) from 0.96 log 10 to 0.85 log 10  mg/kg/day, providing a baseline performance metric (lower expectation of model performance). A consensus model developed using a combination of study-level covariates, chemical, biological, and kinetic descriptors explained a total of 43% of the variance with an RMSE of 0.69 log 10  mg/kg/day. A benchmark model (upper expectation of model performance) was also developed with an RMSE of 0.5 log 10  mg/kg/day by incorporating study-level covariates and the mean effect level per chemical. To achieve a representative chemical-level prediction, the minimum study-level predicted and observed effect level per chemical were compared reducing the RMSE from 1.0 to 0.73 log 10  mg/kg/day, equivalent to 87% of predictions falling within an order-of-magnitude of the observed value. Although biological descriptors did not improve model performance, the final model was enriched for biological descriptors that indicated xenobiotic metabolism gene expression, oxidative stress, and

  14. Military men and sexual practices: Discourses of 'othering' in safer ...

    African Journals Online (AJOL)

    Military men and sexual practices: Discourses of 'othering' in safer sex in the light of HIV/AIDS. ... Military men are particularly vulnerable to HIV because of their working conditions; for example, working far from home and being among communities where they have greater economic and political power, as well as in relation ...

  15. The e-Safer Suffolk Cybersurvey 2012-2013 Summary Report

    OpenAIRE

    Bond, E; Carter, P J; Youthworks Consulting Ltd.; Suffolk County Council; University Campus Suffolk; Suffolk Children's Trust Partnership

    2013-01-01

    This research by Dr Emma Bond and Dr Pelham Carter at UCS, funded by the Suffolk Children’s Trust and commissioned by Suffolk’s E-Safer Strategy investigated the Cyberbullying experiences by young people in Suffolk. The study undertaken between September – November in 2012 was based on an online questionnaire, administered by Youthworks Consulting Ltd, which examined the responses of 2,838 young people in Suffolk.

  16. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2010-01-01

    NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13 C β chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and 13 C β atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for δ 15 N, δ 13 C', δ 13 C α , δ 13 C β , δ 1 H α and δ 1 H N , respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

  17. The urban dilemma: how to make cities safer | IDRC - International ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2015-10-01

    Oct 1, 2015 ... ... and inequalities, and identify which programs work – and which don't – to prevent and reduce violence in cities. Read the blog post. Learn more from the baseline study, Researching the Urban Dilemma. Find out more about how IDRC supports research to make cities safer through our partnership – Safe ...

  18. Predictive performance of the human Cell Line Activation Test (h-CLAT) for lipophilic chemicals with high octanol-water partition coefficients.

    Science.gov (United States)

    Takenouchi, Osamu; Miyazawa, Masaaki; Saito, Kazutoshi; Ashikaga, Takao; Sakaguchi, Hitoshi

    2013-01-01

    To meet the urgent need for a reliable alternative test for predicting skin sensitizing potential of many chemicals, we have developed a cell-based in vitro test, human Cell Line Activation Test (h-CLAT). However, the predictive performance for lipophilic chemicals in the h-CLAT still remains relatively unknown. Moreover, it's suggested that low water solubility of chemicals might induce false negative outcomes. Thus, in this study, we tested relatively low water soluble 37 chemicals with log Kow values above and below 3.5 in the h-CLAT. The small-scale assessment resulted in nine false negative outcomes for chemicals with log Kow values greater than 3.5. We then created a dataset of 143 chemicals by combining the existing dataset of 106 chemicals and examined the predictive performance of the h-CLAT for chemicals with a log Kow of less than 3.5; a total of 112 chemicals from the 143 chemicals in the dataset. The sensitivity and overall accuracy for the 143 chemicals were 83% and 80%, respectively. In contrast, sensitivity and overall accuracy for the 112 chemicals with log Kow values below 3.5 improved to 94% and 88%, respectively. These data suggested that the h-CLAT could successfully detect sensitizers with log Kow values up to 3.5. When chemicals with log Kow values greater than 3.5 that were deemed positive by h-CLAT were included with the 112 chemicals, the sensitivity and accuracy in terms of the resulting applicable 128 chemicals out of the 143 chemicals became 95% and 88%, respectively. The use of log Kow values gave the h-CLAT a higher predictive performance. Our results demonstrated that the h-CLAT could predict sensitizing potential of various chemicals, which contain lipophilic chemicals using a large-scale chemical dataset.

  19. TNO moving forward ... to a safer, cleaner and more efficient mobility

    NARCIS (Netherlands)

    Bleijenberg, A.N.

    2008-01-01

    This book provides an impression of how we are contributing to cleaner, safer and more efficient mobility in Europe, helping our customers from concept to implementation and from engineering solutions to strategic advice. Our knowledge is derived to a significant extent from European research

  20. In Silico Prediction of Chemicals Binding to Aromatase with Machine Learning Methods.

    Science.gov (United States)

    Du, Hanwen; Cai, Yingchun; Yang, Hongbin; Zhang, Hongxiao; Xue, Yuhan; Liu, Guixia; Tang, Yun; Li, Weihua

    2017-05-15

    Environmental chemicals may affect endocrine systems through multiple mechanisms, one of which is via effects on aromatase (also known as CYP19A1), an enzyme critical for maintaining the normal balance of estrogens and androgens in the body. Therefore, rapid and efficient identification of aromatase-related endocrine disrupting chemicals (EDCs) is important for toxicology and environment risk assessment. In this study, on the basis of the Tox21 10K compound library, in silico classification models for predicting aromatase binders/nonbinders were constructed by machine learning methods. To improve the prediction ability of the models, a combined classifier (CC) strategy that combines different independent machine learning methods was adopted. Performances of the models were measured by test and external validation sets containing 1336 and 216 chemicals, respectively. The best model was obtained with the MACCS (Molecular Access System) fingerprint and CC method, which exhibited an accuracy of 0.84 for the test set and 0.91 for the external validation set. Additionally, several representative substructures for characterizing aromatase binders, such as ketone, lactone, and nitrogen-containing derivatives, were identified using information gain and substructure frequency analysis. Our study provided a systematic assessment of chemicals binding to aromatase. The built models can be helpful to rapidly identify potential EDCs targeting aromatase.

  1. Sexually active older Australian's knowledge of sexually transmitted infections and safer sexual practices.

    Science.gov (United States)

    Lyons, Anthony; Heywood, Wendy; Fileborn, Bianca; Minichiello, Victor; Barrett, Catherine; Brown, Graham; Hinchliff, Sharron; Malta, Sue; Crameri, Pauline

    2017-06-01

    Rates of sexually transmitted infections (STIs) are rising among older Australians. We conducted a large survey of older people's knowledge of STIs and safer sexual practices. A total of 2,137 Australians aged 60 years and older completed the survey, which included 15 questions assessing knowledge of STIs and safer sexual practices. We examined both levels of knowledge and factors associated with an overall knowledge score. In total, 1,652 respondents reported having sex in the past five years and answered all knowledge questions. This group had good general knowledge but poorer knowledge in areas such as the protection offered by condoms and potential transmission modes for specific STIs. Women had better knowledge than men. Men in their 60s, men with higher education levels, and men who thought they were at risk of STIs reported better knowledge than other men. Knowledge was also better among men and women who had been tested for STIs or reported 'other' sources of knowledge on STIs. Many older Australians lack knowledge of STIs and safer sexual practices. Implications for public health: To reverse current trends toward increasing STI diagnoses in this population, policies and education campaigns aimed at improving knowledge levels may need to be considered. © 2017 The Authors.

  2. Experiences Using Pre-Exposure Prophylaxis for Safer Conception Among HIV Serodiscordant Heterosexual Couples in the United States.

    Science.gov (United States)

    Bazzi, Angela R; Leech, Ashley A; Biancarelli, Dea L; Sullivan, Meg; Drainoni, Mari-Lynn

    2017-08-01

    Antiretroviral pre-exposure prophylaxis (PrEP) is a promising HIV prevention strategy for HIV serodiscordant couples (HIV-infected male, uninfected female) seeking safer conception. However, most research on PrEP for safer conception has focused on couples in sub-Saharan Africa; little is known about the perspectives or experiences of heterosexual couples in the United States. We conducted qualitative interviews with six couples (six women and five of their male partners) receiving PrEP for conception services at an urban safety net hospital in the US Northeast. In-depth interview guides explored couple relationships and contextual factors and attitudes, perceptions, and decision-making processes surrounding PrEP for safer conception. Thematic analyses focused on identifying the following emergent themes. We found that couple relationships were situated within broader social and cultural contexts of immigration, family, and community that shaped their experiences with HIV and serodiscordant relationship status. Despite strong partner support within relationships, HIV stigma and disapproval of serodiscordant relationships contributed to couples' feelings of social isolation and subsequent aspirations to have "normal" families. By enabling "natural" conception through condomless sex, PrEP for safer conception provided a sense of enhanced relationship intimacy. Couples called for increasing public awareness of PrEP through positive messaging as a way to combat HIV stigma. Findings suggest that relationship dynamics and broader social contexts appear to shape HIV serodiscordant couples' fertility desires and motivations to use PrEP. However, increased public awareness of PrEP for safer conception may be needed to combat HIV stigma at the community level.

  3. The OSHA hazardous chemical occupational exposure standard for laboratories.

    Science.gov (United States)

    Armbruster, D A

    1991-01-01

    OSHA's chemical occupational exposure standard for laboratories is an outgrowth of the previously issued Hazard Communication Standard. The standard relieves laboratories from complying with general industry standards but does require compliance with specific laboratory guidelines. The heart of the standard is the creation of a Chemical Hygiene Plan (CHP). The CHP addresses major issues such as safety equipment and procedures, work practices, training, the designation of a chemical hygiene officer, and the provision of medical consultation and examination for affected employees. This new standard, in full effect as of January 31, 1991, presents yet another regulatory challenge to laboratory managers but also ensures a safer environment for laboratory workers.

  4. Characterization and prediction of chemical functions and weight fractions in consumer products

    Directory of Open Access Journals (Sweden)

    Kristin K. Isaacs

    Full Text Available Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chemicals from public sources and used a clustering algorithm to assign chemicals into 35 harmonized function categories (e.g., plasticizers, antimicrobials, solvents. We combined these functions with weight fraction data for 4115 personal care products (PCPs to characterize the composition of 66 different product categories (e.g., shampoos. We analyzed the combined weight fraction/function dataset using machine learning techniques to develop quantitative structure property relationship (QSPR classifier models for 22 functions and for weight fraction, based on chemical-specific descriptors (including chemical properties. We applied these classifier models to a library of 10196 data-poor chemicals. Our predictions of chemical function and composition will inform exposure-based screening of chemicals in PCPs for combination with hazard data in risk-based evaluation frameworks. As new information becomes available, this approach can be applied to other classes of products and the chemicals they contain in order to provide essential consumer product data for use in exposure-based chemical prioritization. Keywords: Chemical function, Exposure modeling, Chemical prioritization, Consumer products, Cosmetics, ExpoCast

  5. Building social capital in healthcare organizations: thinking ecologically for safer care.

    Science.gov (United States)

    Hofmeyer, Anne; Marck, Patricia B

    2008-01-01

    Research on patient safety and health human resources, 2 critical issues for 21st century healthcare, converges on similar findings. Specifically, it is apparent that along with the patients, families, and communities we serve, nurses and other healthcare professionals navigate a volatile health care system where persistent restructuring, market pressures, and workforce instability present ongoing threats to the delivery of safer care. Drawing from the fields of nursing, healthcare ethics, health systems management, and ecological restoration, we outline the role of social capital for organizational integrity, healthy workplace cultures, sustainable resource management, improved nurse retention, effective knowledge translation, and safer patient care. Nursing leaders can use ecological thinking to build the vital resource of social capital by taking concrete steps to commit the necessary human and material resources to: (1) forge relations to foster bonding, bridging and linking social capital; (2) build solidarity and trust; (3) foster collective action and cooperation; (4) strengthen communication and knowledge exchange; and (5) create capacity for social cohesion and inclusion.

  6. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2010-09-15

    NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and {sup 13}C{sup {beta}} chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and {sup 13}C{sup {beta}} atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for {delta}{sup 15}N, {delta}{sup 13}C', {delta}{sup 13}C{sup {alpha}}, {delta}{sup 13}C{sup {beta}}, {delta}{sup 1}H{sup {alpha}} and {delta}{sup 1}H{sup N}, respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

  7. kNOw Fear: Making rural public spaces safer for women and girls ...

    International Development Research Centre (IDRC) Digital Library (Canada)

    2018-05-01

    May 1, 2018 ... kNOw Fear: Making rural public spaces safer for women and girls ... The International Centre for Research on Women (ICRW) conducts research ... Poonam Kathuria's 17 years of experience as a women's rights advocate is ...

  8. Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 575: Area 15 Miscellaneous Sites, Nevada National Security Site, Nevada

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, Patrick [Navarro-Intera, LLC (N-I), Las Vegas, NV (United States)

    2014-12-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions needed to achieve closure for Corrective Action Unit (CAU) 575, Area 15 Miscellaneous Sites, identified in the Federal Facility Agreement and Consent Order (FFACO). CAU 575 comprises the following four corrective action sites (CASs) located in Area 15 of the Nevada National Security Site: 15-19-02, Waste Burial Pit, 15-30-01, Surface Features at Borehole Sites, 15-64-01, Decontamination Area, 15-99-03, Aggregate Plant This plan provides the methodology for field activities needed to gather the necessary information for closing each CAS. There is sufficient information and process knowledge from historical documentation and investigations of similar sites regarding the expected nature and extent of potential contaminants to recommend closure of CAU 575 using the SAFER process. Additional information will be obtained by conducting a field investigation to document and verify the adequacy of existing information, to affirm the predicted corrective action decisions, and to provide sufficient data to implement the corrective actions. This will be presented in a closure report that will be prepared and submitted to the Nevada Division of Environmental Protection (NDEP) for review and approval.

  9. NanoSafer vs. 1.1 - Nanomaterial risk assessment using first order modeling

    DEFF Research Database (Denmark)

    Jensen, Keld A.; Saber, Anne T.; Kristensen, Henrik V.

    2013-01-01

    Currently, there are no nanospecific safety data sheets (SDS) fo r manufactured nanomaterials (MN) and there is only limited data available on nanomaterial exposure levels. We have established an advanced control banding tool, NanoSafer, which enables alternative risk assessm ent and guidance...... in the SDS for the closest analogue bulk material for which the requested occupational exposure limit (OEL) is given as well. The emission potential is either given by a constant release rate or the dustiness level determined us ing the EN15051 rotating drum or similar. The exposure assessment is estimated...... of the nearest analogue bulk material a nd the specific surface area. The NanoSafer control banding tool is now available in Danish and English and contains help tools, including a data library with dustiness data and an inspirational nanosafety e learning tool for companies’ risk management. The ability...

  10. A Rat α-Fetoprotein Binding Activity Prediction Model to Facilitate Assessment of the Endocrine Disruption Potential of Environmental Chemicals.

    Science.gov (United States)

    Hong, Huixiao; Shen, Jie; Ng, Hui Wen; Sakkiah, Sugunadevi; Ye, Hao; Ge, Weigong; Gong, Ping; Xiao, Wenming; Tong, Weida

    2016-03-25

    Endocrine disruptors such as polychlorinated biphenyls (PCBs), diethylstilbestrol (DES) and dichlorodiphenyltrichloroethane (DDT) are agents that interfere with the endocrine system and cause adverse health effects. Huge public health concern about endocrine disruptors has arisen. One of the mechanisms of endocrine disruption is through binding of endocrine disruptors with the hormone receptors in the target cells. Entrance of endocrine disruptors into target cells is the precondition of endocrine disruption. The binding capability of a chemical with proteins in the blood affects its entrance into the target cells and, thus, is very informative for the assessment of potential endocrine disruption of chemicals. α-fetoprotein is one of the major serum proteins that binds to a variety of chemicals such as estrogens. To better facilitate assessment of endocrine disruption of environmental chemicals, we developed a model for α-fetoprotein binding activity prediction using the novel pattern recognition method (Decision Forest) and the molecular descriptors calculated from two-dimensional structures by Mold² software. The predictive capability of the model has been evaluated through internal validation using 125 training chemicals (average balanced accuracy of 69%) and external validations using 22 chemicals (balanced accuracy of 71%). Prediction confidence analysis revealed the model performed much better at high prediction confidence. Our results indicate that the model is useful (when predictions are in high confidence) in endocrine disruption risk assessment of environmental chemicals though improvement by increasing number of training chemicals is needed.

  11. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    International Nuclear Information System (INIS)

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-01-01

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

  12. Prediction of Hydrolysis Products of Organic Chemicals under Environmental pH Conditions

    Science.gov (United States)

    Cheminformatics-based software tools can predict the molecular structure of transformation products using a library of transformation reaction schemes. This paper presents the development of such a library for abiotic hydrolysis of organic chemicals under environmentally relevant...

  13. Novel view on predicting acute toxicity: Decomposing toxicity data in species vulnerability and chemical potency.

    NARCIS (Netherlands)

    Jager, D.T.; Posthuma, L.; Zwart, D.D.; van de Meent, D.

    2007-01-01

    Chemical risk assessment usually applies empirical methods to predict toxicant effects on different species. We propose a more mechanism-oriented approach, and introduce a method to decompose toxicity data in a contribution from the chemical (potency) and from the exposed species (vulnerability). We

  14. Achieving Safety: Safer Sex, Communication, and Desire among Young Gay Men

    Science.gov (United States)

    Eisenberg, Anna; Bauermeister, Jose A.; Pingel, Emily; Johns, Michelle Marie; Santana, Matthew Leslie

    2011-01-01

    Conceptualizations of safer sex practices among young gay men (YGM) are frequently structured around communication between partners and the subsequent utilization or absence of condoms in a sexual encounter. Drawing on a sample of 34 in-depth interviews with YGM, ages 18 to 24, the authors explore the ways in which conceptualizations and…

  15. Married women's negotiation for safer sexual intercourse in Kenya: Does experience of female genital mutilation matter?

    Science.gov (United States)

    Chai, Xiangnan; Sano, Yujiro; Kansanga, Moses; Baada, Jemima; Antabe, Roger

    2017-12-01

    Married women's ability to negotiate for safer sex is important for HIV prevention in sub-Saharan Africa, including Kenya. Yet, its relationship to female genital mutilation is rarely explored, although female genital mutilation has been described as a social norm and marker of womanhood that can control women's sexuality. Drawing on the social normative influence theory, this study addressed this void in the literature. We analysed data from the 2014 Kenya Demographic and Health Survey using logistic regression. Our sample included 8,602 married women. Two indicators of safer sex, namely the ability to refuse sex and the ability to ask for condom use, were explored. We found that women who had undergone genital mutilation were significantly less likely to report that they can refuse sex (OR=0.87; p<.05) and that they can ask for condom use during sexual intercourse (OR=0.62; p<.001) than their counterparts who had not undergone genital mutilation, while controlling for theoretically relevant variables. Our findings indicate that the experience of female genital mutilation may influence married women's ability to negotiate for safer sex through gendered socialization and expectations. Based on these findings, several policy implications are suggested. For instance, culturally sensitive programmes are needed that target both married women who have undergone genital mutilation and their husbands to understand the importance of safer sexual practices within marriage. Copyright © 2017. Published by Elsevier B.V.

  16. Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Laboratory of Chemical Physics (United States)

    2010-03-15

    We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and {sup 13}C{sup {beta}} chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-{sup 13}C{sup {gamma}}, Promega calculates the statistical probability that a Xaa-Pro peptide bond is cis. Besides its potential as a validation tool, Promega is particularly useful for studies of larger proteins where Pro-{sup 13}C{sup {gamma}} assignments can be challenging, and for on-going efforts to determine protein structures exclusively on the basis of backbone and {sup 13}C{sup {beta}} chemical shifts.

  17. Soil parameters are key factors to predict metal bioavailability to snails based on chemical extractant data

    International Nuclear Information System (INIS)

    Pauget, B.; Gimbert, F.; Scheifler, R.; Coeurdassier, M.; Vaufleury, A. de

    2012-01-01

    Although soil characteristics modulate metal mobility and bioavailability to organisms, they are often ignored in the risk assessment of metal transfer. This paper aims to determine the ability of chemical methods to assess and predict cadmium (Cd), lead (Pb) and zinc (Zn) environmental bioavailability to the land snail Cantareus aspersus. Snails were exposed in the laboratory for 28 days to 17 soils from around a former smelter. The soils were selected for their range of pH, organic matter, clay content, and Cd, Pb and Zn concentrations. The influence of soil properties on environmental availability (estimated using HF-HClO 4 , EDTA, CaCl 2 , NH 4 NO 3 , NaNO 3 , free ion activity and total dissolved metal concentration in soil solution) and on environmental bioavailability (modelled using accumulation kinetics) was identified. Among the seven chemical methods, only the EDTA and the total soil concentration can be used to assess Cd and Pb environmental bioavailability to snails (r² adj = 0.67 and 0.77, respectively). For Zn, none of the chemical methods were suitable. Taking into account the influence of the soil characteristics (pH and CEC) allows a better prediction of Cd and Pb environmental bioavailability (r² adj = 0.82 and 0.83, respectively). Even though alone none of the chemical methods tested could assess Zn environmental bioavailability to snails, the addition of pH, iron and aluminium oxides allowed the variation of assimilation fluxes to be predicted. A conceptual and practical method to use soil characteristics for risk assessment is proposed based on these results. We conclude that as yet there is no universal chemical method to predict metal environmental bioavailability to snails, and that the soil factors having the greatest impact depend on the metal considered. - Highlights: ► New approach to identify chemical methods able to predict metal bioavailability to snails. ► Bioavailability of cadmium, lead and zinc to snails was determined by

  18. Soil parameters are key factors to predict metal bioavailability to snails based on chemical extractant data

    Energy Technology Data Exchange (ETDEWEB)

    Pauget, B.; Gimbert, F., E-mail: frederic.gimbert@univ-fcomte.fr; Scheifler, R.; Coeurdassier, M.; Vaufleury, A. de

    2012-08-01

    Although soil characteristics modulate metal mobility and bioavailability to organisms, they are often ignored in the risk assessment of metal transfer. This paper aims to determine the ability of chemical methods to assess and predict cadmium (Cd), lead (Pb) and zinc (Zn) environmental bioavailability to the land snail Cantareus aspersus. Snails were exposed in the laboratory for 28 days to 17 soils from around a former smelter. The soils were selected for their range of pH, organic matter, clay content, and Cd, Pb and Zn concentrations. The influence of soil properties on environmental availability (estimated using HF-HClO{sub 4}, EDTA, CaCl{sub 2}, NH{sub 4}NO{sub 3}, NaNO{sub 3}, free ion activity and total dissolved metal concentration in soil solution) and on environmental bioavailability (modelled using accumulation kinetics) was identified. Among the seven chemical methods, only the EDTA and the total soil concentration can be used to assess Cd and Pb environmental bioavailability to snails (r Superscript-Two {sub adj} = 0.67 and 0.77, respectively). For Zn, none of the chemical methods were suitable. Taking into account the influence of the soil characteristics (pH and CEC) allows a better prediction of Cd and Pb environmental bioavailability (r Superscript-Two {sub adj} = 0.82 and 0.83, respectively). Even though alone none of the chemical methods tested could assess Zn environmental bioavailability to snails, the addition of pH, iron and aluminium oxides allowed the variation of assimilation fluxes to be predicted. A conceptual and practical method to use soil characteristics for risk assessment is proposed based on these results. We conclude that as yet there is no universal chemical method to predict metal environmental bioavailability to snails, and that the soil factors having the greatest impact depend on the metal considered. - Highlights: Black-Right-Pointing-Pointer New approach to identify chemical methods able to predict metal bioavailability

  19. A safer alternative: Cannabis substitution as harm reduction.

    Science.gov (United States)

    Lau, Nicholas; Sales, Paloma; Averill, Sheigla; Murphy, Fiona; Sato, Sye-Ok; Murphy, Sheigla

    2015-11-01

    Substitution is operationalised as a conscious choice made by users to use one drug instead of, or in conjunction with another based on: perceived safety, level of addiction potential, effectiveness in relieving symptoms, access and level of acceptance. Harm reduction is a set of strategies that aim to minimise problems associated with drug use while recognising that for some users, abstinence may be neither a realistic nor a desirable goal. In this paper, we aim for deeper understandings of older adult cannabis users' beliefs and substitution practices as part of the harm reduction framework. We present selected findings from our qualitative study of Baby Boomer (born 1946-1964) marijuana users in the San Francisco Bay Area. Although the sample consisted of primary cannabis users, many had personal experience with other drugs throughout their lifetimes. Data collection consisted of an audio-recorded, semi-structured in-depth life history interview followed by a questionnaire and health survey. Qualitative interviews were analysed to discover users' harm reduction beliefs and cannabis substitution practices. Study participants described using cannabis as a safer alternative for alcohol, illicit drugs and pharmaceuticals based on their perceptions of less adverse side effects, low-risk for addiction and greater effectiveness at relieving symptoms, such as chronic pain. Cannabis substitution can be an effective harm reduction method for those who are unable or unwilling to stop using drugs completely. More research is needed on cannabis as a safer alternative. © 2015 Australasian Professional Society on Alcohol and other Drugs.

  20. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor Supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)

    2015-04-15

    Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

  1. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

    International Nuclear Information System (INIS)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using Random Forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers was 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR Toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the Scorecard database of possible skin or sense organ toxicants as primary candidates for experimental validation. - Highlights: • It was compiled the largest publicly-available skin sensitization dataset. • Predictive QSAR models were developed for skin sensitization. • Developed models have higher prediction accuracy than OECD QSAR Toolbox. • Putative

  2. Relative proportions of polycyclic aromatic hydrocarbons differ between accumulation bioassays and chemical methods to predict bioavailability

    Energy Technology Data Exchange (ETDEWEB)

    Gomez-Eyles, Jose L., E-mail: j.l.gomezeyles@reading.ac.u [University of Reading, School of Human and Environmental Sciences, Department of Soil Science, Reading RG6 6DW, Berkshire (United Kingdom); Collins, Chris D.; Hodson, Mark E. [University of Reading, School of Human and Environmental Sciences, Department of Soil Science, Reading RG6 6DW, Berkshire (United Kingdom)

    2010-01-15

    Chemical methods to predict the bioavailable fraction of organic contaminants are usually validated in the literature by comparison with established bioassays. A soil spiked with polycyclic aromatic hydrocarbons (PAHs) was aged over six months and subjected to butanol, cyclodextrin and tenax extractions as well as an exhaustive extraction to determine total PAH concentrations at several time points. Earthworm (Eisenia fetida) and rye grass root (Lolium multiflorum) accumulation bioassays were conducted in parallel. Butanol extractions gave the best relationship with earthworm accumulation (r{sup 2} <= 0.54, p <= 0.01); cyclodextrin, butanol and acetone-hexane extractions all gave good predictions of accumulation in rye grass roots (r{sup 2} <= 0.86, p <= 0.01). However, the profile of the PAHs extracted by the different chemical methods was significantly different (p < 0.01) to that accumulated in the organisms. Biota accumulated a higher proportion of the heavier 4-ringed PAHs. It is concluded that bioaccumulation is a complex process that cannot be predicted by measuring the bioavailable fraction alone. - The ability of chemical methods to predict PAH accumulation in Eisenia fetida and Lolium multiflorum was hindered by the varied metabolic fate of the different PAHs within the organisms.

  3. Application of Bayesian network and multi-criteria decision analysis to risk-based design of chemical plants

    NARCIS (Netherlands)

    Khakzad Rostami, N.; Reniers, G.L.L.M.E.

    2016-01-01

    Fires and explosions in chemical plants are still among the major accidents threatening human lives and causing huge asset losses. Although might not completely be eliminated, the risks of such accidents can be reduced by allocating safety measures, applying inherently safer design (ISD) methods,

  4. Protein backbone chemical shifts predicted from searching a database for torsion angle and sequence homology

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2007-01-01

    Chemical shifts of nuclei in or attached to a protein backbone are exquisitely sensitive to their local environment. A computer program, SPARTA, is described that uses this correlation with local structure to predict protein backbone chemical shifts, given an input three-dimensional structure, by searching a newly generated database for triplets of adjacent residues that provide the best match in φ/ψ/χ 1 torsion angles and sequence similarity to the query triplet of interest. The database contains 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C' chemical shifts for 200 proteins for which a high resolution X-ray (≤2.4 A) structure is available. The relative importance of the weighting factors for the φ/ψ/χ 1 angles and sequence similarity was optimized empirically. The weighted, average secondary shifts of the central residues in the 20 best-matching triplets, after inclusion of nearest neighbor, ring current, and hydrogen bonding effects, are used to predict chemical shifts for the protein of known structure. Validation shows good agreement between the SPARTA-predicted and experimental shifts, with standard deviations of 2.52, 0.51, 0.27, 0.98, 1.07 and 1.08 ppm for 15 N, 1 H N , 1 H α , 13 C α , 13 C β and 13 C', respectively, including outliers

  5. Development and Analysis of Group Contribution Plus Models for Property Prediction of Organic Chemical Systems

    DEFF Research Database (Denmark)

    Mustaffa, Azizul Azri

    for the GIPs are then used in the UNIFAC model to calculate activity coefficients. This approach can increase the application range of any “host” UNIFAC model by providing a reliable predictive model towards fast and efficient product development. This PhD project is focused on the analysis and further......Prediction of properties is important in chemical process-product design. Reliable property models are needed for increasingly complex and wider range of chemicals. Group-contribution methods provide useful tool but there is a need to validate them and improve their accuracy when complex chemicals...... are present in the mixtures. In accordance with that, a combined group-contribution and atom connectivity approach that is able to extend the application range of property models has been developed for mixture properties. This so-called Group-ContributionPlus (GCPlus) approach is a hybrid model which combines...

  6. Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

    Science.gov (United States)

    Ho, Junming; Zwicker, Vincent E; Yuen, Karen K Y; Jolliffe, Katrina A

    2017-10-06

    Robust quantum chemical methods are employed to predict the pK a 's of several families of dual hydrogen-bonding organocatalysts/anion receptors, including deltamides and croconamides as well as their thio derivatives. The average accuracy of these predictions is ∼1 pK a unit and allows for a comparison of the acidity between classes of receptors and for quantitative studies of substituent effects. These computational insights further explain the relationship between pK a and chloride anion affinity of these receptors that will be important for designing future anion receptors and organocatalysts.

  7. Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2013-07-15

    A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, {>=}90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed ({phi}, {psi}) torsion angles of ca 12 Masculine-Ordinal-Indicator . TALOS-N also reports sidechain {chi}{sup 1} rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

  8. Predicting oil and gas compositional yields via chemical structure-chemical yield modeling (CS-CYM): Part 1 - Concepts and implementation

    Energy Technology Data Exchange (ETDEWEB)

    Freund, H.; Walters, C.C.; Kelemen, S.R.; Siskin, M.; Gorbaty, M.L.; Curry, D.J.; Bence, A.E. [ExxonMobil Research & Engineering Co., Annandale, NJ (United States)

    2007-07-01

    We have developed a method to calculate the amounts and composition of products resulting from the thermal decomposition of a solid complex carbonaceous material. This procedure provides a means of using laboratory measurements of complex carbonaceous solids to construct a representative model of its chemical structure (CS) that is then coupled with elementary reaction pathways to predict the chemical yield (CY) upon thermal decomposition. Data from elemental analysis, H, N, O, S, solid state {sup 13}C NMR, X-ray photoelectron spectroscopy (XPS), sulfur X-ray absorption structure spectroscopy (XANES), and pyrolysis-gas chromatography (GC) are used to constrain the construction of core molecular structures representative of the complex carbonaceous material. These core structures are expanded stochastically to describe large macromolecules ({gt} 10{sup 6} cores with similar to 10{sup 6} atoms) with bulk properties that match the experimental results. Gas, liquid and solid product yields, resulting from thermal decomposition, are calculated by identifying reactive functional groups within the CS stochastic ensemble and imposing a reaction network constrained by fundamental thermodynamics and kinetics. An expulsion model is added to the decomposition model to calculate the chemical products in open and closed systems. Product yields may then be predicted under a wide range of time-temperature conditions used in rapid laboratory pyrolysis experiments, refinery processes, or geologic maturation.

  9. Electronic cigarettes: a safer alternative or potential poison?

    Science.gov (United States)

    Smith, Janet E

    2014-10-01

    Electronic cigarettes have been marketed as a safer alternative to cigarettes, and their use is expanding exponentially. However, there is a severe lack of scientific data about the ingredients in the liquid used in the device and the health consequences of using electronic cigarettes. As technology has outpaced regulations, the production and sale of electronic cigarettes are, as yet, unregulated and do not fall under the purview of the Food and Drug Administration. This article will review the mechanism of action and what is currently known about the safety of electronic cigarettes. The risk of poisoning for children will also be identified, as well as the implications for home healthcare clinicians.

  10. Chemical Composition of a New Taxon, Seseli gummiferum subsp. ilgazense, and its Larvicidal Activity against Aedes aegypti.

    Science.gov (United States)

    There has been renewed interest in finding the use of natural plant extracts as alternative sources for public health pesticides since these extracts and their constituent compounds are normally considered safer than chemicals for human health and the environment. Mosquitoes are vectors for many pat...

  11. SAFER, an Analysis Method of Quantitative Proteomic Data, Reveals New Interactors of the C. elegans Autophagic Protein LGG-1.

    Science.gov (United States)

    Yi, Zhou; Manil-Ségalen, Marion; Sago, Laila; Glatigny, Annie; Redeker, Virginie; Legouis, Renaud; Mucchielli-Giorgi, Marie-Hélène

    2016-05-06

    Affinity purifications followed by mass spectrometric analysis are used to identify protein-protein interactions. Because quantitative proteomic data are noisy, it is necessary to develop statistical methods to eliminate false-positives and identify true partners. We present here a novel approach for filtering false interactors, named "SAFER" for mass Spectrometry data Analysis by Filtering of Experimental Replicates, which is based on the reproducibility of the replicates and the fold-change of the protein intensities between bait and control. To identify regulators or targets of autophagy, we characterized the interactors of LGG1, a ubiquitin-like protein involved in autophagosome formation in C. elegans. LGG-1 partners were purified by affinity, analyzed by nanoLC-MS/MS mass spectrometry, and quantified by a label-free proteomic approach based on the mass spectrometric signal intensity of peptide precursor ions. Because the selection of confident interactions depends on the method used for statistical analysis, we compared SAFER with several statistical tests and different scoring algorithms on this set of data. We show that SAFER recovers high-confidence interactors that have been ignored by the other methods and identified new candidates involved in the autophagy process. We further validated our method on a public data set and conclude that SAFER notably improves the identification of protein interactors.

  12. Fragment-based {sup 13}C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

    Energy Technology Data Exchange (ETDEWEB)

    Hartman, Joshua D.; Beran, Gregory J. O., E-mail: gregory.beran@ucr.edu [Department of Chemistry, University of California, Riverside, California 92521 (United States); Monaco, Stephen; Schatschneider, Bohdan [The Pennsylvania State University, The Eberly Campus, 2201 University Dr, Lemont Furnace, Pennsylvania 15456 (United States)

    2015-09-14

    We assess the quality of fragment-based ab initio isotropic {sup 13}C chemical shift predictions for a collection of 25 molecular crystals with eight different density functionals. We explore the relative performance of cluster, two-body fragment, combined cluster/fragment, and the planewave gauge-including projector augmented wave (GIPAW) models relative to experiment. When electrostatic embedding is employed to capture many-body polarization effects, the simple and computationally inexpensive two-body fragment model predicts both isotropic {sup 13}C chemical shifts and the chemical shielding tensors as well as both cluster models and the GIPAW approach. Unlike the GIPAW approach, hybrid density functionals can be used readily in a fragment model, and all four hybrid functionals tested here (PBE0, B3LYP, B3PW91, and B97-2) predict chemical shifts in noticeably better agreement with experiment than the four generalized gradient approximation (GGA) functionals considered (PBE, OPBE, BLYP, and BP86). A set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided based on these benchmark calculations. Statistical cross-validation procedures are used to demonstrate the robustness of these fits.

  13. 75 FR 71123 - Agency Information Collection Activities; Proposed Collection; Comment Request; Safer Detergent...

    Science.gov (United States)

    2010-11-22

    ..., cleaners, airplane deicers, and fire-fighting foams. Safer surfactants are those that break down quickly to... protected through regulations.gov or e- mail. The regulations.gov Web site is an ``anonymous access'' system... technology and systems for the purposes of collecting, validating, and verifying information, processing and...

  14. Advanced and safer lithium-ion battery based on sustainable electrodes

    KAUST Repository

    Ding, Xiang

    2018-02-17

    Seeking advanced and safer lithium-ion battery with sustainable characteristic is significant for the development of electronic devices and electric vehicles. Herein, a new porous TiO nanobundles (PTNBs) is synthesized though a scalable and green hydrothermal strategy from the TiO powders without using any high-cost and harmful organic titanium-based compounds. The PTNBs exhibits an extremely high lithium storage capacity of 296 mAh g at 100 mA g, where the capacity can maintain over 146 mAh g even after 500 cycles at 1000 mA g. To pursue more reliable Li-ion batteries, full batteries of PTNBs/LiNiMnO (x = 0, 0.5) using spinel structured cathode are constructed. The batteries have the features of sustainability and deliver high capacities of 112 mAh g and 102 mAh g with stable capacity retentions of 99% and 90% over 140 cycles. Note that the energy densities can achieve as high as 267 and 270 Wh kg (535 and 540 Wh kg ) respectively, which is feasible to satisfy diverse requirements for energy storage products. We believe that the universal synthetic strategy, appealing structure and intriguing properties of PTNBs is applicable for wider applications, while the concept of sustainable strategy seeking reliable and safer Li-ion battery can attract broad interest.

  15. Advanced and safer lithium-ion battery based on sustainable electrodes

    Science.gov (United States)

    Ding, Xiang; Huang, Xiaobing; Jin, Junling; Ming, Hai; Wang, Limin; Ming, Jun

    2018-03-01

    Seeking advanced and safer lithium-ion battery with sustainable characteristic is significant for the development of electronic devices and electric vehicles. Herein, a new porous TiO2 nanobundles (PTNBs) is synthesized though a scalable and green hydrothermal strategy from the TiO2 powders without using any high-cost and harmful organic titanium-based compounds. The PTNBs exhibits an extremely high lithium storage capacity of 296 mAh g-1 at 100 mA g-1, where the capacity can maintain over 146 mAh g-1 even after 500 cycles at 1000 mA g-1. To pursue more reliable Li-ion batteries, full batteries of PTNBs/LiNixMn1-xO4 (x = 0, 0.5) using spinel structured cathode are constructed. The batteries have the features of sustainability and deliver high capacities of 112 mAh gcathode-1 and 102 mAh gcathode-1 with stable capacity retentions of 99% and 90% over 140 cycles. Note that the energy densities can achieve as high as 267 and 270 Wh kgcathode-1 (535 and 540 Wh kganode-1) respectively, which is feasible to satisfy diverse requirements for energy storage products. We believe that the universal synthetic strategy, appealing structure and intriguing properties of PTNBs is applicable for wider applications, while the concept of sustainable strategy seeking reliable and safer Li-ion battery can attract broad interest.

  16. Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 538: Spill Sites, Nevada Test Site, Nevada, Rev. No.: 0

    Energy Technology Data Exchange (ETDEWEB)

    Alfred Wickline

    2006-04-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions necessary for the closure of Corrective Action Unit (CAU) 538: Spill Sites, Nevada Test Site, Nevada. It has been developed in accordance with the ''Federal Facility Agreement and Consent Order'' (FFACO) (1996) that was agreed to by the State of Nevada, the U.S. Department of Energy (DOE), and the U.S. Department of Defense. A SAFER may be performed when the following criteria are met: (1) Conceptual corrective actions are clearly identified (although some degree of investigation may be necessary to select a specific corrective action before completion of the Corrective Action Investigation [CAI]). (2) Uncertainty of the nature, extent, and corrective action must be limited to an acceptable level of risk. (3) The SAFER Plan includes decision points and criteria for making data quality objective (DQO) decisions. The purpose of the investigation will be to document and verify the adequacy of existing information; to affirm the decision for either clean closure, closure in place, or no further action; and to provide sufficient data to implement the corrective action. The actual corrective action selected will be based on characterization activities implemented under this SAFER Plan. This SAFER Plan identifies decision points developed in cooperation with the Nevada Division of Environmental Protection (NDEP) and where DOE will reach consensus with NDEP before beginning the next phase of work.

  17. Recommendations for safer radiotherapy: what’s the message?

    Energy Technology Data Exchange (ETDEWEB)

    Dunscombe, Peter, E-mail: peter.dunscombe@albertahealthservices.ca [Department of Oncology, University of Calgary, Calgary, AB (Canada)

    2012-09-28

    Radiotherapy, with close to a million courses delivered per year in North America, is a very safe and effective intervention for a devastating disease. However, although rare, several deeply regrettable incidents have occurred in radiotherapy and have rightly been the subject of considerable public interest. Partly in response to reports of these incidents a variety of authoritative organizations across the globe has harnessed the expertise amongst their members in attempts to identify the measures that will make radiotherapy safer. While the intentions of all these organizations are clearly good it is challenging for the health care providers in the clinic to know where to start with so much advice coming from so many directions. Through a mapping exercise we have identified commonalities between recommendations made in seven authoritative documents and identified those issues most frequently cited. The documents reviewed contain a total of 117 recommendations. Using the 37 recommendations in “Towards Safer Radiotherapy” as the initial base layer, recommendations in the other documents were mapped, adding to the base layer to accommodate all the recommendations from the additional six documents as necessary. This mapping exercise resulted in the distillation of the original 117 recommendations down to 61 unique recommendations. Twelve topics were identified in three or more of the documents as being pertinent to the improvement of patient safety in radiotherapy. They are, in order of most to least cited: training, staffing, documentation, incident learning, communication, check lists, quality control and preventive maintenance, dosimetric audit, accreditation, minimizing interruptions, prospective risk assessment, and safety culture. This analysis provides guidance for the selection of those activities most likely to enhance safety and quality in radiotherapy based on the frequency of citation in selected recent authoritative literature.

  18. Recommendations for safer radiotherapy: what’s the message?

    International Nuclear Information System (INIS)

    Dunscombe, Peter

    2012-01-01

    Radiotherapy, with close to a million courses delivered per year in North America, is a very safe and effective intervention for a devastating disease. However, although rare, several deeply regrettable incidents have occurred in radiotherapy and have rightly been the subject of considerable public interest. Partly in response to reports of these incidents a variety of authoritative organizations across the globe has harnessed the expertise amongst their members in attempts to identify the measures that will make radiotherapy safer. While the intentions of all these organizations are clearly good it is challenging for the health care providers in the clinic to know where to start with so much advice coming from so many directions. Through a mapping exercise we have identified commonalities between recommendations made in seven authoritative documents and identified those issues most frequently cited. The documents reviewed contain a total of 117 recommendations. Using the 37 recommendations in “Towards Safer Radiotherapy” as the initial base layer, recommendations in the other documents were mapped, adding to the base layer to accommodate all the recommendations from the additional six documents as necessary. This mapping exercise resulted in the distillation of the original 117 recommendations down to 61 unique recommendations. Twelve topics were identified in three or more of the documents as being pertinent to the improvement of patient safety in radiotherapy. They are, in order of most to least cited: training, staffing, documentation, incident learning, communication, check lists, quality control and preventive maintenance, dosimetric audit, accreditation, minimizing interruptions, prospective risk assessment, and safety culture. This analysis provides guidance for the selection of those activities most likely to enhance safety and quality in radiotherapy based on the frequency of citation in selected recent authoritative literature.

  19. Recommendations for safer radiotherapy: what’s the message?

    Directory of Open Access Journals (Sweden)

    Peter eDunscombe

    2012-09-01

    Full Text Available Radiotherapy, with close to a million courses delivered per year in North America, is a very safe and effective intervention for a devastating disease. However, although rare, several deeply regrettable incidents have occurred in radiotherapy and have rightly been the subject of considerable public interest. Partly in response to reports of these incidents a variety of authoritative organizations across the globe has harnessed the expertise amongst their members in attempts to identify the measures that will make radiotherapy safer. While the intentions of all these organizations are clearly good it is challenging for the health care providers in the clinic to know where to start with so much advice coming from so many directions. Through a mapping exercise we have identified commonalities between recommendations made in seven authoritative documents and identified those issues most frequently cited. The documents reviewed contain a total of 117 recommendations. Using the 37 recommendations in Towards Safer Radiotherapy as the initial base layer, recommendations in the other documents were mapped, adding to the base layer to accommodate all the recommendations from the additional six documents as necessary. This mapping exercise resulted in the distillation of the original 117 recommendations down to 61 unique recommendations. Twelve topics were identified in three or more of the documents as being pertinent to the improvement of patient safety in radiotherapy. They are, in order of most to least cited: training, staffing, documentation, incident learning, communication, check lists, quality control and preventive maintenance, dosimetric audit, accreditation, minimizing interruptions, prospective risk assessment and safety culture. This analysis provides guidance for the selection of those activities most likely to enhance safety and quality in radiotherapy based on the frequency of citation in selected recent authoritative literature.

  20. Predicting chemically-induced skin reactions. Part I: QSAR models of skin sensitization and their application to identify potentially hazardous compounds

    Science.gov (United States)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Repetitive exposure to a chemical agent can induce an immune reaction in inherently susceptible individuals that leads to skin sensitization. Although many chemicals have been reported as skin sensitizers, there have been very few rigorously validated QSAR models with defined applicability domains (AD) that were developed using a large group of chemically diverse compounds. In this study, we have aimed to compile, curate, and integrate the largest publicly available dataset related to chemically-induced skin sensitization, use this data to generate rigorously validated and QSAR models for skin sensitization, and employ these models as a virtual screening tool for identifying putative sensitizers among environmental chemicals. We followed best practices for model building and validation implemented with our predictive QSAR workflow using random forest modeling technique in combination with SiRMS and Dragon descriptors. The Correct Classification Rate (CCR) for QSAR models discriminating sensitizers from non-sensitizers were 71–88% when evaluated on several external validation sets, within a broad AD, with positive (for sensitizers) and negative (for non-sensitizers) predicted rates of 85% and 79% respectively. When compared to the skin sensitization module included in the OECD QSAR toolbox as well as to the skin sensitization model in publicly available VEGA software, our models showed a significantly higher prediction accuracy for the same sets of external compounds as evaluated by Positive Predicted Rate, Negative Predicted Rate, and CCR. These models were applied to identify putative chemical hazards in the ScoreCard database of possible skin or sense organ toxicants as primary candidates for experimental validation. PMID:25560674

  1. Predicting In Vivo Effect Levels for Repeat Dose Systemic Toxicity using Chemical, Biological, Kinetic and Study Covariates

    Science.gov (United States)

    In an effort to ensure chemical safety while reducing reliance on animal testing, USEPA and L’Oréal have collaborated to address a major challenge in chemical safety assessment using alternative approaches: the prediction of points-of-departure (POD) of systemic effects. Systemic...

  2. Predictive Models and Tools for Assessing Chemicals under the Toxic Substances Control Act (TSCA)

    Science.gov (United States)

    EPA has developed databases and predictive models to help evaluate the hazard, exposure, and risk of chemicals released to the environment and how workers, the general public, and the environment may be exposed to and affected by them.

  3. Reduced chemical kinetic mechanisms for NOx emission prediction in biomass combustion

    DEFF Research Database (Denmark)

    Houshfar, Ehsan; Skreiberg, Øyvind; Glarborg, Peter

    2012-01-01

    Because of the complex composition of biomass, the chemical mechanism contains many different species and therefore a large number of reactions. Although biomass gas‐phase combustion is fairly well researched and understood, the proposed mechanisms are still complex and need very long computational...... time and powerful hardware resources. A reduction of the mechanism for biomass volatile oxidation has therefore been performed to avoid these difficulties. The selected detailed mechanism in this study contains 81 species and 703 elementary reactions. Necessity analysis is used to determine which...... reactions and chemical species, that is, 35 species and 198 reactions, corresponding to 72% reduction in the number of reactions and, therefore, improving the computational time considerably. Yet, the model based on the reduced mechanism predicts correctly concentrations of NOx and CO that are essentially...

  4. Prediction of aged red wine aroma properties from aroma chemical composition. Partial least squares regression models.

    Science.gov (United States)

    Aznar, Margarita; López, Ricardo; Cacho, Juan; Ferreira, Vicente

    2003-04-23

    Partial least squares regression (PLSR) models able to predict some of the wine aroma nuances from its chemical composition have been developed. The aromatic sensory characteristics of 57 Spanish aged red wines were determined by 51 experts from the wine industry. The individual descriptions given by the experts were recorded, and the frequency with which a sensory term was used to define a given wine was taken as a measurement of its intensity. The aromatic chemical composition of the wines was determined by already published gas chromatography (GC)-flame ionization detector and GC-mass spectrometry methods. In the whole, 69 odorants were analyzed. Both matrixes, the sensory and chemical data, were simplified by grouping and rearranging correlated sensory terms or chemical compounds and by the exclusion of secondary aroma terms or of weak aroma chemicals. Finally, models were developed for 18 sensory terms and 27 chemicals or groups of chemicals. Satisfactory models, explaining more than 45% of the original variance, could be found for nine of the most important sensory terms (wood-vanillin-cinnamon, animal-leather-phenolic, toasted-coffee, old wood-reduction, vegetal-pepper, raisin-flowery, sweet-candy-cacao, fruity, and berry fruit). For this set of terms, the correlation coefficients between the measured and predicted Y (determined by cross-validation) ranged from 0.62 to 0.81. Models confirmed the existence of complex multivariate relationships between chemicals and odors. In general, pleasant descriptors were positively correlated to chemicals with pleasant aroma, such as vanillin, beta damascenone, or (E)-beta-methyl-gamma-octalactone, and negatively correlated to compounds showing less favorable odor properties, such as 4-ethyl and vinyl phenols, 3-(methylthio)-1-propanol, or phenylacetaldehyde.

  5. Measurement Noninvariance of Safer Sex Self-Efficacy Between Heterosexual and Sexual Minority Black Youth.

    Science.gov (United States)

    Gerke, Donald; Budd, Elizabeth L; Plax, Kathryn

    2016-01-01

    Black and lesbian, gay, bisexual, or questioning (LGBQ) youth in the United States are disproportionately affected by HIV and other sexually transmitted diseases (STDs). Although self-efficacy is strongly, positively associated with safer sex behaviors, no studies have examined the validity of a safer sex self-efficacy scale used by many federally funded HIV/STD prevention programs. This study aims to test factor validity of the Sexual Self-Efficacy Scale by using confirmatory factor analysis (CFA) to determine if scale validity varies between heterosexual and LGBQ Black youth. The study uses cross-sectional data collected through baseline surveys with 226 Black youth (15 to 24 years) enrolled in community-based HIV-prevention programs. Participants use a 4-point Likert-type scale to report their confidence in performing 6 healthy sexual behaviors. CFAs are conducted on 2 factor structures of the scale. Using the best-fitting model, the scale is tested for measurement invariance between the 2 groups. A single-factor model with correlated errors of condom-specific items fits the sample well and, when tested with the heterosexual group, the model demonstrates good fit. However, when tested with the LGBQ group, the same model yields poor fit, indicating factorial noninvariance between the groups. The Sexual Self-Efficacy Scale does not perform equally well among Black heterosexual and LGBQ youth. Study findings suggest additional research is needed to inform development of measures for safer sex self-efficacy among Black LGBQ youth to ensure validity of conceptual understanding and to accurately assess effectiveness of HIV/STD prevention interventions among this population.

  6. Assessment of Fecal Near-infrared Spectroscopy to Predict Feces Chemical Composition and Apparent Total Tract Digestibility of Nutrients in Pigs.

    Science.gov (United States)

    Nirea, K G; Pérez de Nanclares, M; Skugor, A; Afseth, N K; Meuwissen, T H E; Hansen, J Ø; Mydland, L T; Øverland, M

    2018-05-08

    Apparent total tract digestibility (ATTD) of nutrients could be an alternative measure of feed efficiency when breeding for robust animals that are fed fiber-rich diets. Apparent total tract digestibility of nutrients requires measuring individual feed intake of a large number of animals which is expensive and complex. Alternatively, ATTD of nutrients and feces chemical composition can be predicted using fecal near-infrared spectroscopy (FNIRS). The objective of this study was to assess if the feces chemical composition and ATTD of nutrients can be predicted using FNIRS that originate from various pig experimental datasets. Fecal samples together with detailed information on the feces chemical composition and ATTD of nutrients were obtained from four different pig experiments. Feces near-infrared spectroscopy were analyzed from fecal samples of a complete dataset. The model was calibrated using the FNIRS and reference samples of feces chemical composition and ATTD of nutrients. The robustness and predictability of the model was evaluated by the r2 and the closeness between SE of calibration (SEC) and SE of cross-validation (SECV). Prediction of the feces chemical components and ATTD of nutrients was successful as SEC and SECV were equivalent. Calibration model was developed to estimate the ATTD of nutrients and fecal chemical composition from the FNIRS and worked well for OM (r2 = 0.94; SEC = 48.5; SECV = 56.6), CP ( r2 = 0.89; SEC = 18.1; SECV = 18.8), GE ( r2 = 0.92; SEC = 1.2; SECV = 1.4), NDF (r2 = 0.94 ; SEC = 55; SECV = 60.2), OM digestibility (r2 = 0.94; SEC = 5.5; SECV = 6.7), GE digestibility (r2 = 0.88; SEC = 2.3; SECV = 2.6) and fat digestibility (r2 = 0.79 ; SEC = 6, SECV = 6.8). However, the SE of prediction was slightly higher than what has been reported in another study. The prediction of feces chemical composition for fat (r2 = 0.69; SEC = 11.7, SECV = 12.3), CP digestibility (r2 = 0.63; SEC = 2.3; SECV = 2.7) and NDF digestibility (r2 = 0.64, SEC

  7. HIV knowledge, risk perception, and safer sex practices among female sex workers in Port Moresby, Papua New Guinea

    Science.gov (United States)

    Bruce, Eunice; Bauai, Ludwina; Sapuri, Mathias; Kaldor, John M; Fairley, Christopher K; Keogh, Louise A

    2011-01-01

    Sex workers are considered a high-risk group for sexually transmitted infections, including human immunodeficiency virus (HIV), and are often targeted by prevention interventions with safer sex messages. The purpose of this study was to explore the extent to which knowledge of HIV and perception of risk influence safer sex practices among female sex workers (FSWs) in Port Moresby, Papua New Guinea. FSWs (n = 174) were recruited from 19 sites to participate in the study. Qualitative data were collected using semistructured interviews with FSWs (n = 142) through focus group discussions and (n = 32) individual interviews. In addition, quantitative data were collected from all FSWs using a short structured, demographic questionnaire. Data were analyzed using recurring themes and calculations of confidence intervals. Despite some common misperceptions, overall, most FSWs were basically aware of the risks of HIV and informed about transmission and prevention modalities but used condoms inconsistently. Most reported using condoms ‘sometimes’, almost one-sixth ‘never’ used condoms, only a fraction used condoms ‘always’ with clients, and none used condoms ‘always’ with regular sexual partners (RSPs). Among these FSWs, being knowledgeable about the risks, transmission, and prevention of HIV did not translate into safe sex. The findings suggest that certain contextual barriers to safer sex practices exist. These barriers could heighten HIV vulnerability and possibly may be responsible for infection in FSWs. Specific interventions that focus on improving condom self-efficacy in FSWs and simultaneously target clients and RSPs with safer sex messages are recommended. PMID:21445375

  8. Prediction of hydrogen and carbon chemical shifts from RNA using database mining and support vector regression

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Joshua D.; Summers, Michael F. [University of Maryland Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce.johnson@asrc.cuny.edu [University of Maryland Baltimore County, Department of Chemistry and Biochemistry (United States)

    2015-09-15

    The Biological Magnetic Resonance Data Bank (BMRB) contains NMR chemical shift depositions for over 200 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR and {sup 13}C chemical shifts reported for non-exchangeable protons of 187 of these RNAs. Software was developed that downloads BMRB datasets and corresponding PDB structure files, and then generates residue-specific attributes based on the calculated secondary structure. Attributes represent properties present in each sequential stretch of five adjacent residues and include variables such as nucleotide type, base-pair presence and type, and tetraloop types. Attributes and {sup 1}H and {sup 13}C NMR chemical shifts of the central nucleotide are then used as input to train a predictive model using support vector regression. These models can then be used to predict shifts for new sequences. The new software tools, available as stand-alone scripts or integrated into the NMR visualization and analysis program NMRViewJ, should facilitate NMR assignment and/or validation of RNA {sup 1}H and {sup 13}C chemical shifts. In addition, our findings enabled the re-calibration a ring-current shift model using published NMR chemical shifts and high-resolution X-ray structural data as guides.

  9. A Safer and Convenient Synthesis of Sulfathiazole for Undergraduate Organic and Medicinal Chemistry Classes

    Science.gov (United States)

    Boyle, Jeff; Otty, Sandra; Sarojini, Vijayalekshmi

    2012-01-01

    A safer method for the synthesis of the sulfonamide drug sulfathiazole, for undergraduate classes, is described. This method improves upon procedures currently followed in several undergraduate teaching laboratories for the synthesis of sulfathiazole. Key features of this procedure include the total exclusion of pyridine, which has potential…

  10. Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

    Directory of Open Access Journals (Sweden)

    Zhengde Tan

    2013-01-01

    Full Text Available In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA and support vector machine (SVM techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C¹H3 - C²HR³• or •C¹H2 - C²H2R³ (formed from vinyl monomers C¹H²=C²HR³ + H•, using density functional theory (DFT, at the UB3LYP level of theory with 6-31G(d basis set. The optimum support vector regression (SVR model of the reactivity parameter u based on Gaussian radial basis function (RBF kernel (C = 10, ε = 10- 5 and γ = 1.0 produced root-mean-square (rms errors for the training, validation and prediction sets being 0.220, 0.326 and 0.345, respectively. The optimal SVR model for v with the RBF kernel (C = 20, ε = 10- 4 and γ = 1.2 produced rms errors for the training set of 0.123, the validation set of 0.206 and the prediction set of 0.238. The feasibility of applying the transition state quantum chemical descriptors to develop SVM models for reactivity parameters u and v in the U-V scheme has been demonstrated.

  11. Ecological Models to Predict and Test the Effects of Chemical Stressors: Integration across 2 EPA STAR cooperative agreements

    Science.gov (United States)

    Accessible tools to quantify adverse outcomes pathways (AOPs) that can predict the ecological effects of chemicals and other stressors are a major goal of Chemical Safety and Sustainability research within US EPA’s Office of Research and Development. To address this goal, w...

  12. Seriously Mentally Ill Women's Safer Sex Behaviors and the Theory of Reasoned Action

    Science.gov (United States)

    Randolph, Mary E.; Pinkerton, Steven D.; Somlai, Anton M.; Kelly, Jeffrey A.; McAuliffe, Timothy L.; Gibson, Richard H.; Hackl, Kristin

    2009-01-01

    Seriously mentally ill women at risk for HIV infection (n = 96) participated in structured interviews assessing sexual and substance-use behavior over a 3-month period. The majority of the women (63.5%) did not use condoms. Consistent with the theory of reasoned action, attitudes toward condom use and perceived social norms about safer sex were…

  13. Using different assumptions of aerosol mixing state and chemical composition to predict CCN concentrations based on field measurements in urban Beijing

    Science.gov (United States)

    Ren, Jingye; Zhang, Fang; Wang, Yuying; Collins, Don; Fan, Xinxin; Jin, Xiaoai; Xu, Weiqi; Sun, Yele; Cribb, Maureen; Li, Zhanqing

    2018-05-01

    Understanding the impacts of aerosol chemical composition and mixing state on cloud condensation nuclei (CCN) activity in polluted areas is crucial for accurately predicting CCN number concentrations (NCCN). In this study, we predict NCCN under five assumed schemes of aerosol chemical composition and mixing state based on field measurements in Beijing during the winter of 2016. Our results show that the best closure is achieved with the assumption of size dependent chemical composition for which sulfate, nitrate, secondary organic aerosols, and aged black carbon are internally mixed with each other but externally mixed with primary organic aerosol and fresh black carbon (external-internal size-resolved, abbreviated as EI-SR scheme). The resulting ratios of predicted-to-measured NCCN (RCCN_p/m) were 0.90 - 0.98 under both clean and polluted conditions. Assumption of an internal mixture and bulk chemical composition (INT-BK scheme) shows good closure with RCCN_p/m of 1.0 -1.16 under clean conditions, implying that it is adequate for CCN prediction in continental clean regions. On polluted days, assuming the aerosol is internally mixed and has a chemical composition that is size dependent (INT-SR scheme) achieves better closure than the INT-BK scheme due to the heterogeneity and variation in particle composition at different sizes. The improved closure achieved using the EI-SR and INT-SR assumptions highlight the importance of measuring size-resolved chemical composition for CCN predictions in polluted regions. NCCN is significantly underestimated (with RCCN_p/m of 0.66 - 0.75) when using the schemes of external mixtures with bulk (EXT-BK scheme) or size-resolved composition (EXT-SR scheme), implying that primary particles experience rapid aging and physical mixing processes in urban Beijing. However, our results show that the aerosol mixing state plays a minor role in CCN prediction when the κorg exceeds 0.1.

  14. Flow network QSAR for the prediction of physicochemical properties by mapping an electrical resistance network onto a chemical reaction poset.

    Science.gov (United States)

    Ivanciuc, Ovidiu; Ivanciuc, Teodora; Klein, Douglas J

    2013-06-01

    Usual quantitative structure-activity relationship (QSAR) models are computed from unstructured input data, by using a vector of molecular descriptors for each chemical in the dataset. Another alternative is to consider the structural relationships between the chemical structures, such as molecular similarity, presence of certain substructures, or chemical transformations between compounds. We defined a class of network-QSAR models based on molecular networks induced by a sequence of substitution reactions on a chemical structure that generates a partially ordered set (or poset) oriented graph that may be used to predict various molecular properties with quantitative superstructure-activity relationships (QSSAR). The network-QSAR interpolation models defined on poset graphs, namely average poset, cluster expansion, and spline poset, were tested with success for the prediction of several physicochemical properties for diverse chemicals. We introduce the flow network QSAR, a new poset regression model in which the dataset of chemicals, represented as a reaction poset, is transformed into an oriented network of electrical resistances in which the current flow results in a potential at each node. The molecular property considered in the QSSAR model is represented as the electrical potential, and the value of this potential at a particular node is determined by the electrical resistances assigned to each edge and by a system of batteries. Each node with a known value for the molecular property is attached to a battery that sets the potential on that node to the value of the respective molecular property, and no external battery is attached to nodes from the prediction set, representing chemicals for which the values of the molecular property are not known or are intended to be predicted. The flow network QSAR algorithm determines the values of the molecular property for the prediction set of molecules by applying Ohm's law and Kirchhoff's current law to the poset

  15. From consumption to harvest: Environmental fate prediction of excreted ionizable trace organic chemicals

    DEFF Research Database (Denmark)

    Polesel, Fabio; Plósz, Benedek G.; Trapp, Stefan

    2015-01-01

    Excreted trace organic chemicals, e.g., pharmaceuticals and biocides, typically undergo incomplete elimination in municipal wastewater treatment plants (WWTPs) and are released to surface water via treated effluents and to agricultural soils through sludge amendment and/or irrigation with freshwa......Excreted trace organic chemicals, e.g., pharmaceuticals and biocides, typically undergo incomplete elimination in municipal wastewater treatment plants (WWTPs) and are released to surface water via treated effluents and to agricultural soils through sludge amendment and/or irrigation...... with freshwater or reclaimed wastewater. Recent research has shown the tendency for these substances to accumulate in food crops. In this study, we developed and applied a simulation tool to predict the fate of three ionizable trace chemicals (triclosan-TCS, furosemide-FUR, ciprofloxacin-CIP) from human...... and a recently developed dynamic soil-plant uptake model. The simulation tool was tested using country-specific (e.g., consumption/emission rates, precipitation and temperature) input data. A Monte Carlo-based approach was adopted to account for the uncertainty associated to physico-chemical and biokinetic model...

  16. Development of quantitative structure-activity relationship (QSAR) models to predict the carcinogenic potency of chemicals

    International Nuclear Information System (INIS)

    Venkatapathy, Raghuraman; Wang Chingyi; Bruce, Robert Mark; Moudgal, Chandrika

    2009-01-01

    Determining the carcinogenicity and carcinogenic potency of new chemicals is both a labor-intensive and time-consuming process. In order to expedite the screening process, there is a need to identify alternative toxicity measures that may be used as surrogates for carcinogenic potency. Alternative toxicity measures for carcinogenic potency currently being used in the literature include lethal dose (dose that kills 50% of a study population [LD 50 ]), lowest-observed-adverse-effect-level (LOAEL) and maximum tolerated dose (MTD). The purpose of this study was to investigate the correlation between tumor dose (TD 50 ) and three alternative toxicity measures as an estimator of carcinogenic potency. A second aim of this study was to develop a Classification and Regression Tree (CART) between TD 50 and estimated/experimental predictor variables to predict the carcinogenic potency of new chemicals. Rat TD 50 s of 590 structurally diverse chemicals were obtained from the Cancer Potency Database, and the three alternative toxicity measures considered in this study were estimated using TOPKAT, a toxicity estimation software. Though poor correlations were obtained between carcinogenic potency and the three alternative toxicity (both experimental and TOPKAT) measures for the CPDB chemicals, a CART developed using experimental data with no missing values as predictor variables provided reasonable estimates of TD 50 for nine chemicals that were part of an external validation set. However, if experimental values for the three alternative measures, mutagenicity and logP are not available in the literature, then either the CART developed using missing experimental values or estimated values may be used for making a prediction

  17. Assessment of predictive dermal exposure to chemicals in the work environment

    Directory of Open Access Journals (Sweden)

    Agnieszka Jankowska

    2017-08-01

    Full Text Available Assessment of dermal exposure to chemicals in the work environment is problematic, mainly as a result of the lack of measurement data on occupational exposure to chemicals. Due to common prevalence of occupational skin exposure and its health consequences it is necessary to look for efficient solutions allowing for reliable exposure assessment. The aim of the study is to present predictive models used to assess non-measured dermal exposure, as well as to acquaint Polish users with the principles of the selected model functioning. This paper presents examples of models to assist the employer in the the assessment of occupational exposure associated with the skin contact with chemicals, developed in European Union (EU countries, as well as in countries outside the EU. Based on the literature data dermal exposure models EASE (Estimation and Assessment of Substance Exposure, COSHH Essentials (Control of Substances Hazardous to Health Regulations, DREAM (Dermal Exposure Assessment Method, Stoffenmanager , ECETOC TRA (European Centre for Ecotoxicology and Toxicology of Chemicals Targeted Risk Assessment, MEASE (Metal’s EASE, PHED (Pesticide Handlers Exposure Database, DERM (Dermal Exposure Ranking Method and RISKOFDERM (Risk Assessment of Occupational Dermal Exposure to Chemicals were briefly described. Moreover the characteristics of RISKOFDERM, guidelines for its use, information on input and output data were further detailed. Problem of full work shift dermal exposure assessment is described. An example of exposure assessment using RISKOFDERM and effectiveness evaluation to date were also presented. When no measurements are available, RISKOFDERM allows dermal exposure assessment and thus can improve the risk assessment quality and effectiveness of dermal risk management. Med Pr 2017;68(4:557–569

  18. Understanding the resistance to creating safer ice hockey: essential points for injury prevention.

    Science.gov (United States)

    Todd, Ryan A; Soklaridis, Sophie; Treen, Alice K; Bhalerao, Shree U; Cusimano, Michael D

    2017-11-27

    Despite the known negative health outcomes of concussions in minor level boys' hockey, there has been significant resistance to creating a safer game with less body checking. To better understand cultural barriers that prevent making the sport safer for youth and adolescents, semistructured interviews, with 20 ice hockey stakeholders, were conducted and analysed using thematic analysis. Through this analysis, two primary concepts arose from respondents. The first concept is that body checking, despite the harm it can cause, should be done in a respectful sportsmanlike fashion. The second concept is the contradiction that the game of ice hockey is both dynamic and unchangeable. Using structural functionalist theory, we propose an argument that the unfortunate perpetuation of violence and body checking in youth ice hockey serves to maintain the social order of the game and its culture. Any strategies aimed at modifying and promoting healthy behaviour in the game should take these concepts into account. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

  19. BitterSweetForest: A random forest based binary classifier to predict bitterness and sweetness of chemical compounds

    Science.gov (United States)

    Banerjee, Priyanka; Preissner, Robert

    2018-04-01

    Taste of a chemical compounds present in food stimulates us to take in nutrients and avoid poisons. However, the perception of taste greatly depends on the genetic as well as evolutionary perspectives. The aim of this work was the development and validation of a machine learning model based on molecular fingerprints to discriminate between sweet and bitter taste of molecules. BitterSweetForest is the first open access model based on KNIME workflow that provides platform for prediction of bitter and sweet taste of chemical compounds using molecular fingerprints and Random Forest based classifier. The constructed model yielded an accuracy of 95% and an AUC of 0.98 in cross-validation. In independent test set, BitterSweetForest achieved an accuracy of 96 % and an AUC of 0.98 for bitter and sweet taste prediction. The constructed model was further applied to predict the bitter and sweet taste of natural compounds, approved drugs as well as on an acute toxicity compound data set. BitterSweetForest suggests 70% of the natural product space, as bitter and 10 % of the natural product space as sweet with confidence score of 0.60 and above. 77 % of the approved drug set was predicted as bitter and 2% as sweet with a confidence scores of 0.75 and above. Similarly, 75% of the total compounds from acute oral toxicity class were predicted only as bitter with a minimum confidence score of 0.75, revealing toxic compounds are mostly bitter. Furthermore, we applied a Bayesian based feature analysis method to discriminate the most occurring chemical features between sweet and bitter compounds from the feature space of a circular fingerprint.

  20. Prediction of chemical, physical and sensory data from process parameters for frozen cod using multivariate analysis

    DEFF Research Database (Denmark)

    Bechmann, Iben Ellegaard; Jensen, H.S.; Bøknæs, Niels

    1998-01-01

    Physical, chemical and sensory quality parameters were determined for 115 cod (Gadus morhua) samples stored under varying frozen storage conditions. Five different process parameters (period of frozen storage, frozen storage. temperature, place of catch, season for catching and state of rigor) were...... varied systematically at two levels. The data obtained were evaluated using the multivariate methods, principal component analysis (PCA) and partial least squares (PLS) regression. The PCA models were used to identify which process parameters were actually most important for the quality of the frozen cod....... PLS models that were able to predict the physical, chemical and sensory quality parameters from the process parameters of the frozen raw material were generated. The prediction abilities of the PLS models were good enough to give reasonable results even when the process parameters were characterised...

  1. SaferNanoDesign Summer School | 13-18 June

    CERN Multimedia

    2016-01-01

    A bioHC Summer School - 13-18 June 2016 - European Scientific Institute, Archamps, Haute-Savoie.   How can industrial innovation in nanotechnologies be reconciled with the legitimate concerns of citizens regarding environmental protection and public health? Tomorrow’s researchers and engineers will require skills in risk evaluation using computational methods of modelling and simulation relevant to nanomaterials. An intensive one-week specialist school, SaferNanoDesign will examine the analytical tools and methodologies required to rise to the challenge of the ecodesign of nanomaterial-enabled technology. The School combines an intensive programme of lecture presentations, followed up by practical sessions (experiments, computer simulation and modelling) and interdisciplinary group work. Courses will be given by international experts from France, Scotland, the US, the Netherlands and Switzerland and representatives from industry and regulatory bodies. For more information: www....

  2. Safer Conception for Couples Affected by HIV: Structural and Cultural Considerations in the Delivery of Safer Conception Care in Uganda.

    Science.gov (United States)

    Mindry, Deborah; Wanyenze, Rhoda K; Beyeza-Kashesya, Jolly; Woldetsadik, Mahlet A; Finocchario-Kessler, Sarah; Goggin, Kathy; Wagner, Glenn

    2017-08-01

    In countries with high HIV prevalence and high fertility desires, the rights of HIV-affected couples to have children are a pressing issue. Conception among people living with HIV carries risks for both horizontal and vertical HIV transmission. In Uganda ~100,000 HIV-infected women become pregnant annually. Providers face a number of challenges to preventing HIV transmission, reducing unplanned pregnancies, and ensuring safer conception. We report findings from interviews with 27 HIV-affected couples (54 individuals) in Uganda. We explored key cultural and structural factors shaping couples' childbearing decisions. Our data reveal a complex intersection of gender norms, familial expectations, relationship dynamics, and HIV stigma influencing their decisions. Participants provided insights regarding provider bias, stigma, and the gendering of reproductive healthcare. To reduce horizontal transmission HIV and family planning clinics must address men's and women's concerns regarding childbearing with specific attention to cultural and structural challenges.

  3. REACH: next step to a sound chemicals management.

    Science.gov (United States)

    Van der Wielen, Arnold

    2007-12-01

    REACH is the new European Regulation for Registration, Evaluation, Authorisation and Restriction of Chemicals. It entered into force on 1st June 2007 to streamline and improve the former legislative framework on new and on existing chemical substances of the European Union. Companies which manufacture or import more than 1 tonne of a substance per year will be required to register the substance at the new EU Chemicals Agency located in Helsinki. REACH places greater responsibility on industry to manage the risks that chemicals may pose to the health and the environment and to provide safety information that will be passed down the supply chain. In principle, REACH applies to all chemicals as such, as components in preparations and as used in articles. REACH is a radical step forward in the EU chemicals management. The onus will move from the authorities to industry. In addition, REACH will allow the further evaluation of substances where there are grounds for concern, foresees an authorisation system for the use of substances of very high concern and a system of restrictions, where applicable, for substances of concern. The Authorisation system will require companies to switch progressively to safer alternatives where a suitable alternative exists. Current use restrictions will remain under REACH system.

  4. Predictive models for the assessment of occupational exposure to chemicals: A new challenge for employers

    Directory of Open Access Journals (Sweden)

    Jan Piotr Gromiec

    2013-10-01

    Full Text Available Employers are obliged to carry out and document the risk associated with the use of chemical substances. The best but the most expensive method is to measure workplace concentrations of chemicals. At present no "measureless" method for risk assessment is available in Poland, but predictive models for such assessments have been developed in some countries. The purpose of this work is to review and evaluate the applicability of selected predictive methods for assessing occupational inhalation exposure and related risk to check the compliance with Occupational Exposure Limits (OELs, as well as the compliance with REACH obligations. Based on the literature data HSE COSHH Essentials, EASE, ECETOC TRA, Stoffenmanager, and EMKG-Expo-Tool were evaluated. The data on validation of predictive models were also examined. It seems that predictive models may be used as a useful method for Tier 1 assessment of occupational exposure by inhalation. Since the levels of exposure are frequently overestimated, they should be considered as "rational worst cases" for selection of proper control measures. Bearing in mind that the number of available exposure scenarios and PROC categories is limited, further validation by field surveys is highly recommended. Predictive models may serve as a good tool for preliminary risk assessment and selection of the most appropriate risk control measures in Polish small and medium size enterprises (SMEs providing that they are available in the Polish language. This also requires an extensive training of their future users. Med Pr 2013;64(5:699–716

  5. Zebrafish whole-adult-organism chemogenomics for large-scale predictive and discovery chemical biology.

    Directory of Open Access Journals (Sweden)

    Siew Hong Lam

    2008-07-01

    Full Text Available The ability to perform large-scale, expression-based chemogenomics on whole adult organisms, as in invertebrate models (worm and fly, is highly desirable for a vertebrate model but its feasibility and potential has not been demonstrated. We performed expression-based chemogenomics on the whole adult organism of a vertebrate model, the zebrafish, and demonstrated its potential for large-scale predictive and discovery chemical biology. Focusing on two classes of compounds with wide implications to human health, polycyclic (halogenated aromatic hydrocarbons [P(HAHs] and estrogenic compounds (ECs, we generated robust prediction models that can discriminate compounds of the same class from those of different classes in two large independent experiments. The robust expression signatures led to the identification of biomarkers for potent aryl hydrocarbon receptor (AHR and estrogen receptor (ER agonists, respectively, and were validated in multiple targeted tissues. Knowledge-based data mining of human homologs of zebrafish genes revealed highly conserved chemical-induced biological responses/effects, health risks, and novel biological insights associated with AHR and ER that could be inferred to humans. Thus, our study presents an effective, high-throughput strategy of capturing molecular snapshots of chemical-induced biological states of a whole adult vertebrate that provides information on biomarkers of effects, deregulated signaling pathways, and possible affected biological functions, perturbed physiological systems, and increased health risks. These findings place zebrafish in a strategic position to bridge the wide gap between cell-based and rodent models in chemogenomics research and applications, especially in preclinical drug discovery and toxicology.

  6. Potassium permanganate and tetraethylammonium chloride are a safe and effective substitute for osmium tetroxide in solid-phase fluorescent chemical cleavage of mismatch.

    OpenAIRE

    Roberts, E; Deeble, V J; Woods, C G; Taylor, G R

    1997-01-01

    Whilst chemical cleavage of mismatch (CCM) detects all point mutations in DNA, its widespread use has been hampered by the complex multistage methodology and the need for toxic chemicals, in particular osmium tetroxide. Here we show that osmium tetroxide can be replaced by potassium permanganate, giving the same spectrum of mutation detection, but with greater sensitivity. The use of potassium permanganate is compatible with solid phase capture and fluorescent detection, giving a safer method...

  7. A Peer-Led, Social Media-Delivered, Safer Sex Intervention for Chinese College Students: Randomized Controlled Trial.

    Science.gov (United States)

    Sun, Wai Han; Wong, Carlos King Ho; Wong, William Chi Wai

    2017-08-09

    The peer-led, social media-delivered intervention is an emerging method in sexual health promotion. However, no research has yet investigated its effectiveness as compared with other online channels or in an Asian population. The objective of this study is to compare a peer-led, social media-delivered, safer sex intervention with a sexual health website. Both conditions target Chinese college students in Hong Kong. A randomized controlled trial was conducted with a peer-led, safer sex Facebook group as the intervention and an existing online sexual health website as the control. The intervention materials were developed with peer input and followed the information-motivation-behavioral skills model; the intervention was moderated by peer educators. The participants filled out the online questionnaires before and after the 6-week intervention period. Outcome evaluations included safer sex attitudes, behavioral skills, and behaviors, while process evaluation focused on online experience, online-visiting frequency, and online engagement. The effect of online-visiting frequency and online engagement on outcome variables was investigated. Of 196 eligible participants-100 in the control group and 96 in the intervention group-who joined the study, 2 (1.0%) control participants joined the Facebook group and 24 of the remaining 194 participants (12.4%) were lost to follow-up. For the process evaluation, participants in the intervention group reported more satisfying online experiences (Psocial media-delivered, safer sex intervention was found to be feasible and effective in improving attitudes toward condom use and behavioral skills, but was not significantly more effective than a website. Future research may focus on the long-term effectiveness and cost-effectiveness of this popular method, as well as the potential cultural differences of using social media between different countries. Chinese Clinical Trial Registry (ChiCTR): ChiCTR-IOR-16009495; http

  8. Towards safer surgery in patients with sickle cell disease

    International Nuclear Information System (INIS)

    Meshikhes, Abdul-Wahed N.

    2007-01-01

    Surgery in patients with sickle cell disease (SCD) has been associated with high morbidity and mortality. In recent years, a marked improvement in the safety of surgery and anesthesia in this high-risk group of patients has been witnessed; owing to the improvements in surgical and anesthetic care, greater awareness of pathophysiology of disease, proper perioperative preparation and attention to factors predisposing to vasoocclusive crises. However, this is not paralleled by similar improvement in countries where the disease is not prevalent. Greater population mobility in recent years makes recognition of surgical manifestations of the disease and awareness of perioperative management of sickle cell patients undergoing surgical interventions of paramount importance. This article aims to summarize steps towards safer surgery in patients with SCD. (author)

  9. Develop and implement preconditioning techniques to control face ejection rockbursts for safer mining in seismically hazardous areas

    CSIR Research Space (South Africa)

    Toper, AZ

    1998-01-01

    Full Text Available This research report discusses the development of preconditioning techniques to control face bursts, for safer mining in seismically hazardous areas. Preconditioning involves regularly setting off carefully tailored blasts in the fractured rock...

  10. Acceptability and preferences for safer conception HIV prevention strategies: a qualitative study.

    Science.gov (United States)

    Schwartz, Sheree R; West, Nora; Phofa, Rebecca; Yende, Nompumelelo; Sanne, Ian; Bassett, Jean; Van Rie, Annelies

    2016-10-01

    Safer conception strategies to reduce the HIV transmission risk include antiretroviral therapy for HIV-positive partners, pre-exposure prophylaxis for HIV-negative partners, condomless sex limited to fertile periods, and home-based self-insemination. Resistance to taking treatment or cultural concerns may limit uptake of strategies and intervention success. Understanding the acceptability and preferences between different approaches is important to optimise service delivery. Between February and July 2013, 42 adults (21 HIV-positive and 21 HIV-negative) receiving primary care at Witkoppen Health and Welfare Centre in Johannesburg, South Africa, participated in focus group discussions or in-depth interviews. Themes were analysed using a grounded theory approach. Acceptability of antiretroviral-based strategies varied. Concerns over side effects, antiretroviral treatment duration and beliefs that treatment is only for the sick were common barriers; however, desperation for a child was noted as a facilitator for uptake. HIV-negative men and HIV-positive women had favourable attitudes towards self-insemination, though paternity and safety concerns were raised. Self-insemination was generally preferred over pre-exposure prophylaxis by HIV-negative men, and antiretroviral-based strategies were preferred by couples with HIV-negative female partners, despite concerns raised about condomless sex while virally suppressed. Knowledge about the fertile window was low. A strong counselling component will be required for effective uptake and adherence to safer conception services. © The Author(s) 2016.

  11. Exploratory multivariate modeling and prediction of the physico-chemical properties of surface water and groundwater

    Science.gov (United States)

    Ayoko, Godwin A.; Singh, Kirpal; Balerea, Steven; Kokot, Serge

    2007-03-01

    SummaryPhysico-chemical properties of surface water and groundwater samples from some developing countries have been subjected to multivariate analyses by the non-parametric multi-criteria decision-making methods, PROMETHEE and GAIA. Complete ranking information necessary to select one source of water in preference to all others was obtained, and this enabled relationships between the physico-chemical properties and water quality to be assessed. Thus, the ranking of the quality of the water bodies was found to be strongly dependent on the total dissolved solid, phosphate, sulfate, ammonia-nitrogen, calcium, iron, chloride, magnesium, zinc, nitrate and fluoride contents of the waters. However, potassium, manganese and zinc composition showed the least influence in differentiating the water bodies. To model and predict the water quality influencing parameters, partial least squares analyses were carried out on a matrix made up of the results of water quality assessment studies carried out in Nigeria, Papua New Guinea, Egypt, Thailand and India/Pakistan. The results showed that the total dissolved solid, calcium, sulfate, sodium and chloride contents can be used to predict a wide range of physico-chemical characteristics of water. The potential implications of these observations on the financial and opportunity costs associated with elaborate water quality monitoring are discussed.

  12. Prediction of Chemical Carcinogenicity in Rodents from in vitro Genetic Toxicity Assays

    Science.gov (United States)

    Tennant, Raymond W.; Margolin, Barry H.; Shelby, Michael D.; Zeiger, Errol; Haseman, Joseph K.; Spalding, Judson; Caspary, William; Resnick, Michael; Stasiewicz, Stanley; Anderson, Beth; Minor, Robert

    1987-05-01

    Four widely used in vitro assays for genetic toxicity were evaluated for their ability to predict the carcinogenicity of selected chemicals in rodents. These assays were mutagenesis in Salmonella and mouse lymphoma cells and chromosome aberrations and sister chromatid exchanges in Chinese hamster ovary cells. Seventy-three chemicals recently tested in 2-year carcinogenicity studies conducted by the National Cancer Institute and the National Toxicology Program were used in this evaluation. Test results from the four in vitro assays did not show significant differences in individual concordance with the rodent carcinogenicity results; the concordance of each assay was approximately 60 percent. Within the limits of this study there was no evidence of complementarity among the four assays, and no battery of tests constructed from these assays improved substantially on the overall performance of the Salmonella assay. The in vitro assays which represented a range of three cell types and four end points did show substantial agreement among themselves, indicating that chemicals positive in one in vitro assay tended to be positive in the other in vitro assays. To help put this project into its proper context, we emphasize certain features of the study: 1) Standard protocols were used to mimic the major use of STTs worldwide--screening for mutagens and carcinogens; no attempt was made to optimize protocols for specific chemicals. 2) The 73 NTP chemicals and their 60% incidence of carcinogenicity are probably not representative of the universe of chemicals but rather reflect the recent chemical selection process for the NTP carcinogenicity assay. 3) The small, diverse group of chemicals precludes a meaningful evaluation of the predictive utility of chemical structure information. 4) The NTP is currently testing these same 73 chemicals in two in vivo STTs for chromosomal effects. 5) Complete data for an additional group of 30 to 40 NTP chemicals will be gathered on

  13. New research discovery may mean less radioactive contamination, safer nuclear power plants

    Energy Technology Data Exchange (ETDEWEB)

    Murph, S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-06-20

    Murph has now made another nanoparticle breakthrough that could benefit various work environments such as nuclear power plants. Murph and her team have created nanoparticle treated stainless steel filters that are capable to capturing radioactive vapor materials. Just like air filters capture dust and dirt, these filters are capable of capturing large amounts of radioactive vapors. The new research may one day mean that nuclear power plant workers, and other workers in related fields, will have a safer working environment.

  14. Prediction of methylmercury accumulation in rice grains by chemical extraction methods

    International Nuclear Information System (INIS)

    Zhu, Dai-Wen; Zhong, Huan; Zeng, Qi-Long; Yin, Ying

    2015-01-01

    To explore the possibility of using chemical extraction methods to predict phytoavailability/bioaccumulation of soil-bound MeHg, MeHg extractions by three widely-used extractants (CaCl 2 , DTPA, and (NH 4 ) 2 S 2 O 3 ) were compared with MeHg accumulation in rice grains. Despite of variations in characteristics of different soils, MeHg extracted by (NH 4 ) 2 S 2 O 3 (highly affinitive to MeHg) correlated well with grain MeHg levels. Thus (NH 4 ) 2 S 2 O 3 extraction, solubilizing not only weakly-bound and but also strongly-bound MeHg, may provide a measure of ‘phytoavailable MeHg pool’ for rice plants. Besides, a better prediction of grain MeHg levels was obtained when growing condition of rice plants was also considered. However, MeHg extracted by CaCl 2 or DTPA, possibly quantifying ‘exchangeable MeHg pool’ or ‘weakly-complexed MeHg pool’ in soils, may not indicate phytoavailable MeHg or predict grain MeHg levels. Our results provided the possibility of predicting MeHg phytoavailability/bioaccumulation by (NH 4 ) 2 S 2 O 3 extraction, which could be useful in screening soils for rice cultivation in contaminated areas. - Highlights: • MeHg extraction by (NH 4 ) 2 S 2 O 3 correlates well with its accumulation in rice grains. • MeHg extraction by (NH 4 ) 2 S 2 O 3 provides a measure of phytoavailable MeHg in soils. • Some strongly-bound MeHg could be desorbed from soils and available to rice plants. • MeHg extraction by CaCl 2 or DTPA could not predict grain MeHg levels. - Methylmercury extraction from soils by (NH 4 ) 2 S 2 O 3 could possibly be used for predicting methylmercury phytoavailability and its bioaccumulation in rice grains

  15. Integrative Chemical-Biological Read-Across Approach for Chemical Hazard Classification

    Science.gov (United States)

    Low, Yen; Sedykh, Alexander; Fourches, Denis; Golbraikh, Alexander; Whelan, Maurice; Rusyn, Ivan; Tropsha, Alexander

    2013-01-01

    Traditional read-across approaches typically rely on the chemical similarity principle to predict chemical toxicity; however, the accuracy of such predictions is often inadequate due to the underlying complex mechanisms of toxicity. Here we report on the development of a hazard classification and visualization method that draws upon both chemical structural similarity and comparisons of biological responses to chemicals measured in multiple short-term assays (”biological” similarity). The Chemical-Biological Read-Across (CBRA) approach infers each compound's toxicity from those of both chemical and biological analogs whose similarities are determined by the Tanimoto coefficient. Classification accuracy of CBRA was compared to that of classical RA and other methods using chemical descriptors alone, or in combination with biological data. Different types of adverse effects (hepatotoxicity, hepatocarcinogenicity, mutagenicity, and acute lethality) were classified using several biological data types (gene expression profiling and cytotoxicity screening). CBRA-based hazard classification exhibited consistently high external classification accuracy and applicability to diverse chemicals. Transparency of the CBRA approach is aided by the use of radial plots that show the relative contribution of analogous chemical and biological neighbors. Identification of both chemical and biological features that give rise to the high accuracy of CBRA-based toxicity prediction facilitates mechanistic interpretation of the models. PMID:23848138

  16. Understanding Barriers to Safer Sex Practice in Zimbabwean Marriages: Implications for Future HIV Prevention Interventions

    Science.gov (United States)

    Mugweni, Esther; Omar, Mayeh; Pearson, Stephen

    2015-01-01

    Against the backdrop of high human immunodeficiency virus (HIV) prevalence in stable relationships in Southern Africa, our study presents sociocultural barriers to safer sex practice in Zimbabwean marriages. We conducted 36 in-depth interviews and four focus group discussions with married men and women in Zimbabwe in 2008. Our aim was to identify…

  17. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

    Directory of Open Access Journals (Sweden)

    Ricardo Infante-Castillo

    2012-01-01

    Full Text Available This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO charge and 15N NMR chemical shifts of the nitro groups (15NNitro as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533 and 15N NMR chemical shifts (R2 = 0.9531 of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT and a 6-311+G(2d,p basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM based on nitroaromatic compounds.

  18. Quantitative Structure-Use Relationship Model Predictions to evaluate Tox21 Chemicals as Functional Substitutes and Candidate Alternatives

    Data.gov (United States)

    U.S. Environmental Protection Agency — This dataset provides a prediction for all Tox21 chemicals with available QSUR descriptors across all 41 valid QSUR models developed with FUse. This dataset is...

  19. Female gratification, sexual power and safer sex

    DEFF Research Database (Denmark)

    Skafte, Ina; Silberschmidt, Margrethe

    2014-01-01

    The gender-based response to HIV in sub-Saharan Africa has tended to reinforce normative stereotypes of women as subordinated, passive and powerless victims, in particular in sexual relations. However, based on qualitative data from Rwanda, this paper argues that such conceptualisations fail to r...... both to practice safer sex and to access decision-making power and material resources. This suggests that inherent in sexual relations is a potential for the empowerment of women and the transformation of gender relations.......The gender-based response to HIV in sub-Saharan Africa has tended to reinforce normative stereotypes of women as subordinated, passive and powerless victims, in particular in sexual relations. However, based on qualitative data from Rwanda, this paper argues that such conceptualisations fail...... to recognise that while women do comply with prevalent social norms, they also challenge these norms and sex becomes a domain in which they can exert power. Female sexuality and sexual gratification - acknowledged and valued by women as well as men - play a pivotal role in the Rwandese mode of sexual...

  20. Developing predictions of in vivo developmental toxicity of ToxCast chemicals using mouse embryonic stem cells.

    Science.gov (United States)

    Developing predictions of in vivo developmental toxicity of ToxCast chemicals using mouse embryonic stem cells S. Hunter, M. Rosen, M. Hoopes, H. Nichols, S. Jeffay, K. Chandler1, Integrated Systems Toxicology Division, National Health and Environmental Effects Research Labor...

  1. Retrofitting existing chemical scrubbers to biotrickling filters for H2S emission control.

    Science.gov (United States)

    Gabriel, David; Deshusses, Marc A

    2003-05-27

    Biological treatment is a promising alternative to conventional air-pollution control methods, but thus far biotreatment processes for odor control have always required much larger reactor volumes than chemical scrubbers. We converted an existing full-scale chemical scrubber to a biological trickling filter and showed that effective treatment of hydrogen sulfide (H2S) in the converted scrubber was possible even at gas contact times as low as 1.6 s. That is 8-20 times shorter than previous biotrickling filtration reports and comparable to usual contact times in chemical scrubbers. Significant removal of reduced sulfur compounds, ammonia, and volatile organic compounds present in traces in the air was also observed. Continuous operation for >8 months showed stable performance and robust behavior for H2S treatment, with pollutant-removal performance comparable to that achieved by using a chemical scrubber. Our study demonstrates that biotrickling filters can replace chemical scrubbers and be a safer, more economical technique for odor control.

  2. Prediction of absolute entropy of ideal gas at 298 K of pure chemicals through GAMLR and FFNN

    International Nuclear Information System (INIS)

    Fazeli, Ali; Bagheri, Mehdi; Ghaniyari-Benis, Saeid; Aslebagh, Roshanak; Kamaloo, Elaheh

    2011-01-01

    Thermodynamical optimization for energy conversion system can be performed by decreasing entropy generation. For calculation of entropy, we need to know entropy of ideal gases at 298 K as a reference point. Entropy is a thermodynamic quantity which is not easily measured and prediction of entropy by molecular structures for new designed molecules may be a challenge. An easy and accurate equation for prediction of absolute entropy of pure ideal gas at 298 K was introduced for the first time based on the quantitative structure property relationship (QSPR) approach. Thousand seven hundred pure chemical compounds and 3224 molecular descriptors were used for finding this easy equation by genetic algorithm multi-linear regression (GAMLR) subset variable selection. Our work are based on 1700 chemicals in 81 chemical families that is the most comprehensive available data sets for absolute entropy of ideal gases. The final model is linear and has three molecular descriptors with the squared correlation coefficient of 0.9885 (R 2 = 0.9885). Also, feed forward neural network (FFNN) was used for considering non linearity effect of the model. It has the squared correlation coefficient of 0.9909 (R 2 = 0.9909). The model passes all validity check methods. The novel proposed model has the predictability for new designed molecules by having the molecular structures of them.

  3. The substitution of hazardous chemicals in the international context - Opportunity for promoting sustainable chemistry

    DEFF Research Database (Denmark)

    Weber, R.; Lissner, L.; Fantke, Peter

    While a wide range of sustainable/green chemicals for various applications is available, often only certain types of hazardous or unsustainably produced chemicals are continued to be used out of different reasons (“lock-in problem”) 1,2. One challenge is that policy makers and industries...... in the alternatives assessment process on international level. The POPs phase out document links also to the web-platform SUBSPORT (www.subsport.eu) which has been developed in the frame of an EU project for safer alternatives to toxic chemicals. In this presentation the Stockholm Convention alternatives assessment...... in particular in developing and transition countries do not know about more sustainable and green alternatives for a chemical in a particular application. Methodologies and tools are, hence, needed for the communication and dissemination of information on more sustainable alternatives. The substitution...

  4. Endocrine disrupting chemicals in fish: developing exposure indicators and predictive models of effects based on mechanism of action.

    Science.gov (United States)

    Ankley, Gerald T; Bencic, David C; Breen, Michael S; Collette, Timothy W; Conolly, Rory B; Denslow, Nancy D; Edwards, Stephen W; Ekman, Drew R; Garcia-Reyero, Natalia; Jensen, Kathleen M; Lazorchak, James M; Martinović, Dalma; Miller, David H; Perkins, Edward J; Orlando, Edward F; Villeneuve, Daniel L; Wang, Rong-Lin; Watanabe, Karen H

    2009-05-05

    Knowledge of possible toxic mechanisms (or modes) of action (MOA) of chemicals can provide valuable insights as to appropriate methods for assessing exposure and effects, thereby reducing uncertainties related to extrapolation across species, endpoints and chemical structure. However, MOA-based testing seldom has been used for assessing the ecological risk of chemicals. This is in part because past regulatory mandates have focused more on adverse effects of chemicals (reductions in survival, growth or reproduction) than the pathways through which these effects are elicited. A recent departure from this involves endocrine-disrupting chemicals (EDCs), where there is a need to understand both MOA and adverse outcomes. To achieve this understanding, advances in predictive approaches are required whereby mechanistic changes caused by chemicals at the molecular level can be translated into apical responses meaningful to ecological risk assessment. In this paper we provide an overview and illustrative results from a large, integrated project that assesses the effects of EDCs on two small fish models, the fathead minnow (Pimephales promelas) and zebrafish (Danio rerio). For this work a systems-based approach is being used to delineate toxicity pathways for 12 model EDCs with different known or hypothesized toxic MOA. The studies employ a combination of state-of-the-art genomic (transcriptomic, proteomic, metabolomic), bioinformatic and modeling approaches, in conjunction with whole animal testing, to develop response linkages across biological levels of organization. This understanding forms the basis for predictive approaches for species, endpoint and chemical extrapolation. Although our project is focused specifically on EDCs in fish, we believe that the basic conceptual approach has utility for systematically assessing exposure and effects of chemicals with other MOA across a variety of biological systems.

  5. Special Aviation Fire and Explosion Reduction (SAFER) Advisory Committee. Volume IIB.

    Science.gov (United States)

    1980-06-26

    alternates be identified collectively as the "SAFER Advisory Committee," or simply the Committee. 2. That the Committee serve as the decision-making body...iefta 10 e - Avisttln Kal £s1a~r*W. Odke Of W- rPs A..ecn~e "I t12, AdOWt(~ 0 W ae Itirea~t pgsPer110 I’o Mhet Cuxlser Attenton. Rulem LlozkCL is ira...factors, such as bur.t.it ot inha~ation of toxic gases. It is only in recent years that t-e :37 o actempted to collect such data. 4. Except for the KC

  6. In silico site-directed mutagenesis informs species-specific predictions of chemical susceptibility derived from the Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool

    Science.gov (United States)

    The Sequence Alignment to Predict Across Species Susceptibility (SeqAPASS) tool was developed to address needs for rapid, cost effective methods of species extrapolation of chemical susceptibility. Specifically, the SeqAPASS tool compares the primary sequence (Level 1), functiona...

  7. Cutting the cost of South African antiretroviral therapy using newer, safer drugs

    Directory of Open Access Journals (Sweden)

    W F Venter

    2017-01-01

    Full Text Available Antiretrovirals are a significant cost driver for HIV programmes. Current first-line regimens have performed well in real-life programmes, but have a low barrier to virological resistance and still carry toxicity that limits adherence. New drug developments may mean that we have access to safer, more robust and cheaper regimens, but only if the appropriate clinical trials are conducted. We briefly discuss these trials, and demonstrate the large cost savings to the South African HIV programme if these are successful.

  8. Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

    Science.gov (United States)

    Jhin, Changho; Hwang, Keum Taek

    2015-01-01

    One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

  9. Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

    Directory of Open Access Journals (Sweden)

    Changho Jhin

    Full Text Available One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS applied quantitative structure-activity relationship models (QSAR were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

  10. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    International Nuclear Information System (INIS)

    Lehtivarjo, Juuso; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino; Peräkylä, Mikael

    2012-01-01

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1 H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6–17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for 1 Hα, 1 HN, 13 Cα, 13 Cβ, 13 CO and backbone 15 N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  11. Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction

    Energy Technology Data Exchange (ETDEWEB)

    Lehtivarjo, Juuso, E-mail: juuso.lehtivarjo@uef.fi; Tuppurainen, Kari; Hassinen, Tommi; Laatikainen, Reino [University of Eastern Finland, School of Pharmacy (Finland); Peraekylae, Mikael [University of Eastern Finland, Institute of Biomedicine (Finland)

    2012-03-15

    While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein {sup 1}H chemical shifts in which molecular motions, the 4th dimension, were modeled using molecular dynamics (MD) simulations. Although the approach clearly improved the prediction, the X-ray structures and single NMR conformers used in the model cannot be considered fully realistic models of protein in solution. In this work, NMR ensembles (NMRE) were used to expand the conformational space of proteins (e.g. side chains, flexible loops, termini), followed by MD simulations for each conformer to map the local fluctuations. Compared with the non-dynamic model, the NMRE+MD model gave 6-17% lower root-mean-square (RMS) errors for different backbone nuclei. The improved prediction indicates that NMR ensembles with MD simulations can be used to obtain a more realistic picture of protein structures in solutions and moreover underlines the importance of short and long time-scale dynamics for the prediction. The RMS errors of the NMRE+MD model were 0.24, 0.43, 0.98, 1.03, 1.16 and 2.39 ppm for {sup 1}H{alpha}, {sup 1}HN, {sup 13}C{alpha}, {sup 13}C{beta}, {sup 13}CO and backbone {sup 15}N chemical shifts, respectively. The model is implemented in the prediction program 4DSPOT, available at http://www.uef.fi/4dspothttp://www.uef.fi/4dspot.

  12. Predicting Formation Damage in Aquifer Thermal Energy Storage Systems Utilizing a Coupled Hydraulic-Thermal-Chemical Reservoir Model

    Science.gov (United States)

    Müller, Daniel; Regenspurg, Simona; Milsch, Harald; Blöcher, Guido; Kranz, Stefan; Saadat, Ali

    2014-05-01

    In aquifer thermal energy storage (ATES) systems, large amounts of energy can be stored by injecting hot water into deep or intermediate aquifers. In a seasonal production-injection cycle, water is circulated through a system comprising the porous aquifer, a production well, a heat exchanger and an injection well. This process involves large temperature and pressure differences, which shift chemical equilibria and introduce or amplify mechanical processes. Rock-fluid interaction such as dissolution and precipitation or migration and deposition of fine particles will affect the hydraulic properties of the porous medium and may lead to irreversible formation damage. In consequence, these processes determine the long-term performance of the ATES system and need to be predicted to ensure the reliability of the system. However, high temperature and pressure gradients and dynamic feedback cycles pose challenges on predicting the influence of the relevant processes. Within this study, a reservoir model comprising a coupled hydraulic-thermal-chemical simulation was developed based on an ATES demonstration project located in the city of Berlin, Germany. The structural model was created with Petrel, based on data available from seismic cross-sections and wellbores. The reservoir simulation was realized by combining the capabilities of multiple simulation tools. For the reactive transport model, COMSOL Multiphysics (hydraulic-thermal) and PHREEQC (chemical) were combined using the novel interface COMSOL_PHREEQC, developed by Wissmeier & Barry (2011). It provides a MATLAB-based coupling interface between both programs. Compared to using COMSOL's built-in reactive transport simulator, PHREEQC additionally calculates adsorption and reaction kinetics and allows the selection of different activity coefficient models in the database. The presented simulation tool will be able to predict the most important aspects of hydraulic, thermal and chemical transport processes relevant to

  13. Quantum chemical prediction of antennae structures in lanthanide complexes

    International Nuclear Information System (INIS)

    Ottonelli, M.; Musso, G.F.; Rizzo, F.; Dellepiane, G.; Porzio, W.; Destri, S.

    2008-01-01

    In this paper the quantum chemical semiempirical procedure recently proposed by us to predict ground- and excited-state geometries of lanthanide complexes, the pseudo coordination centre method (PCC), is preliminarily compared with the semiempirical sparkle model for the calculation of lanthanide complexes (SMLC). Contrary to the SMLC method, where the rare-earth ion is replaced by a reparameterized sparkle atom, in our approach we replace it with a metal ion which is already present in the chosen semiempirical parameterization. This implies that in the optimization of the geometry of the complexes a different weight is implicitly given to the complex region including the rare-earth ion and its neighbour atoms with respect to the region of the ligands aggregate. As a consequence our approach is expected to reproduce better than the SMLC one the geometry of the ligands aggregate embedded in the complex, while the contrary happens for the coordination distances

  14. Motives and barriers to safer sex and regular STI testing among MSM soon after HIV diagnosis

    NARCIS (Netherlands)

    Heijman, Titia; Zuure, Freke; Stolte, Ineke; Davidovich, Udi

    2017-01-01

    Understanding why some recently with HIV diagnosed men who have sex with men (MSM) choose for safer sex and regular STI testing, whereas others do not, is important for the development of interventions that aim to improve the sexual health of those newly infected. To gain insight into motives and

  15. Human Pluripotent Stem Cell-Based Assay Predicts Developmental Toxicity Potential of ToxCast Chemicals (ACT meeting)

    Science.gov (United States)

    Worldwide initiatives to screen for toxicity potential among the thousands of chemicals currently in use require inexpensive and high-throughput in vitro models to meet their goals. The devTOX quickPredict platform is an in vitro human pluripotent stem cell-based assay used to as...

  16. Prediction of the contact sensitizing potential of chemicals using analysis of gene expression changes in human THP-1 monocytes.

    Science.gov (United States)

    Arkusz, Joanna; Stępnik, Maciej; Sobala, Wojciech; Dastych, Jarosław

    2010-11-10

    The aim of this study was to find differentially regulated genes in THP-1 monocytic cells exposed to sensitizers and nonsensitizers and to investigate if such genes could be reliable markers for an in vitro predictive method for the identification of skin sensitizing chemicals. Changes in expression of 35 genes in the THP-1 cell line following treatment with chemicals of different sensitizing potential (from nonsensitizers to extreme sensitizers) were assessed using real-time PCR. Verification of 13 candidate genes by testing a large number of chemicals (an additional 22 sensitizers and 8 nonsensitizers) revealed that prediction of contact sensitization potential was possible based on evaluation of changes in three genes: IL8, HMOX1 and PAIMP1. In total, changes in expression of these genes allowed correct detection of sensitization potential of 21 out of 27 (78%) test sensitizers. The gene expression levels inside potency groups varied and did not allow estimation of sensitization potency of test chemicals. Results of this study indicate that evaluation of changes in expression of proposed biomarkers in THP-1 cells could be a valuable model for preliminary screening of chemicals to discriminate an appreciable majority of sensitizers from nonsensitizers. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

  17. Are nuclear ships environmentally safer than conventionally powered ships

    International Nuclear Information System (INIS)

    Bone, C.A.; Molgaard, C.A.; Helmkamp, J.C.; Golbeck, A.L.

    1988-01-01

    An epidemiologic analysis was conducted to determine if risk of hospitalization varied by age, ship type, or occupation between nuclear and conventional powered ship crews in the U.S. Navy. Study cohorts consisted of all male enlisted personnel who served exclusively aboard conventional or nuclear powered aircraft carriers and cruisers during the years 1975-1979; cases were those men hospitalized during this period (N = 48,242). Conventional ship personnel showed significantly elevated rates of injury and disease when compared to nuclear ship personnel. The largest relative risks by age occurred for conventional ship crewmen less than 30 years old. Seaman, logistics (supply), and healthcare personnel serving aboard conventional ships comprised the occupational groups exhibiting the highest hospitalization rate differentials. The results strongly suggest that nuclear ships provide a healthier, safer working and living environment than conventional ships

  18. Prediction of proton chemical shifts in RNA - Their use in structure refinement and validation

    International Nuclear Information System (INIS)

    Cromsigt, Jenny A.M.T.C.; Hilbers, Cees W.; Wijmenga, Sybren S.

    2001-01-01

    An analysis is presented of experimental versus calculated chemical shifts of the non-exchangeable protons for 28 RNA structures deposited in the Protein Data Bank, covering a wide range of structural building blocks. We have used existing models for ring-current and magnetic-anisotropy contributions to calculate the proton chemical shifts from the structures. Two different parameter sets were tried: (i) parameters derived by Ribas-Prado and Giessner-Prettre (GP set) [(1981) J. Mol. Struct.,76, 81-92.]; (ii) parameters derived by Case [(1995) J. Biomol. NMR, 6, 341-346]. Both sets lead to similar results. The detailed analysis was carried using the GP set. The root-mean-square-deviation between the predicted and observed chemical shifts of the complete database is 0.16 ppm with a Pearson correlation coefficient of 0.79. For protons in the usually well-defined A-helix environment these numbers are, 0.08 ppm and 0.96, respectively. As a result of this good correspondence, a reliable analysis could be made of the structural dependencies of the 1 H chemical shifts revealing their physical origin. For example, a down-field shift of either H2' or H3' or both indicates a high-syn/syn χ-angle. In an A-helix it is essentially the 5'-neighbor that affects the chemical shifts of H5, H6 and H8 protons. The H5, H6 and H8 resonances can therefore be assigned in an A-helix on the basis of their observed chemical shifts. In general, the chemical shifts were found to be quite sensitive to structural changes. We therefore propose that a comparison between calculated and observed 1 H chemical shifts is a good tool for validation and refinement of structures derived from NOEs and J-couplings

  19. Gender power control, sexual experiences, safer sex practices, and potential HIV risk behaviors among young Asian-American women.

    Science.gov (United States)

    Hahm, Hyeouk Chris; Lee, Jieha; Rough, Kathryn; Strathdee, Steffanie A

    2012-01-01

    We examined the prevalence of three domains of sexual behaviors among young Asian-American women: sexual experiences, safer sex practices, and potential HIV risk behaviors. We also investigated the impact of gender power control on these domains. Among sexually experienced women, 51% reported using condoms during their most recent sex act, 63% reported inconsistent condom use, and 18% reported ever having forced sex. Multiple logistic regression analyses revealed that women's perceived lower relationship power control was not associated with vaginal sex or safer sex practices, but it was powerfully associated with forced sex and all three potential HIV risk behaviors. This study demonstrates that control within young Asian-American women's intimate relationships exerts different associations depending on the type of sexual behavior. The application of the Theory of Gender and Power should be employed with prudence when designing HIV interventions for this population.

  20. Fertility Intentions, Pregnancy, and Use of PrEP and ART for Safer Conception Among East African HIV Serodiscordant Couples.

    Science.gov (United States)

    Heffron, Renee; Thomson, Kerry; Celum, Connie; Haberer, Jessica; Ngure, Kenneth; Mugo, Nelly; Bukusi, Elizabeth; Katabira, Elly; Odoyo, Josephine; Bulya, Nulu; Asiimwe, Stephen; Tindimwebwa, Edna; Baeten, Jared M

    2017-09-11

    African HIV serodiscordant couples often desire pregnancy, despite sexual HIV transmission risk during pregnancy attempts. Pre-exposure prophylaxis (PrEP) and antiretroviral therapy (ART) reduce HIV risk and can be leveraged for safer conception but how well these strategies are used for safer conception is not known. We conducted an open-label demonstration project of the integrated delivery of PrEP and ART among 1013 HIV serodiscordant couples from Kenya and Uganda followed quarterly for 2 years. We evaluated fertility intentions, pregnancy incidence, the use of PrEP and ART during peri-conception, and peri-conception HIV incidence. At enrollment, 80% of couples indicated a desire for more children. Pregnancy incidence rates were 18.5 and 18.7 per 100 person years among HIV-uninfected and HIV-infected women, and higher among women who recently reported fertility intention (adjusted odds ratio 3.43, 95% CI 2.38-4.93) in multivariable GEE models. During the 6 months preceding pregnancy, 82.9% of couples used PrEP or ART and there were no HIV seroconversions. In this cohort with high pregnancy rates, integrated PrEP and ART was readily used by HIV serodiscordant couples, including during peri-conception periods. Widespread scale-up of safer conception counseling and services is warranted to respond to strong desires for pregnancy among HIV-affected men and women.

  1. Predictive Analytics for Safer Food Supply

    Science.gov (United States)

    Science based risk analysis improves the USDA Food Safety Inspection Service’s ability to combat threats to public health from food-borne illness by allowing the Agency to focus resources on hazards that pose the greatest risk. Innovative algorithms enable detection and containment of threat by an...

  2. Streamlined approach for environmental restoration (SAFER) plan for corrective action unit 412: clean slate I plutonium dispersion (TTR) tonopah test range, Nevada, revision 0

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, Patrick K.

    2015-04-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions needed to achieve closure for Corrective Action Unit (CAU) 412. CAU 412 is located on the Tonopah Test Range and consists of a single corrective action site (CAS), TA-23-01CS, Pu Contaminated Soil. There is sufficient information and historical documentation from previous investigations and the 1997 interim corrective action to recommend closure of CAU 412 using the SAFER process. Based on existing data, the presumed corrective action for CAU 412 is clean closure. However, additional data will be obtained during a field investigation to document and verify the adequacy of existing information and determine whether the CAU 412 closure objectives have been achieved. This SAFER Plan provides the methodology to gather the necessary information for closing the CAU.The following summarizes the SAFER activities that will support the closure of CAU 412:• Collect environmental samples from designated target populations to confirm or disprove the presence of contaminants of concern (COCs) as necessary to supplement existing information.• If no COCs are present, establish clean closure as the corrective action. • If COCs are present, the extent of contamination will be defined and further corrective actions will be evaluated with the stakeholders (NDEP, USAF).• Confirm the preferred closure option is sufficient to protect human health and the environment.

  3. Multi-level Correlates of Safer Conception Methods Awareness and Attitudes Among Ugandan HIV Clients with Fertility Intentions.

    Science.gov (United States)

    Wagner, Glenn J; Woldetsadik, Mahlet A; Beyeza-Kashesya, Jolly; Goggin, Kathy; Mindry, Deborah; Finocchario-Kessler, Sarah; Khanakwa, Sarah; Wanyenze, Rhoda K

    2016-03-01

    Many people living with HIV desire childbearing, but low cost safer conception methods (SCM) such as timed unprotected intercourse (TUI) and manual self-insemination (MSI) are rarely used. We examined awareness and attitudes towards SCM, and the correlates of these constructs among 400 HIV clients with fertility intentions in Uganda. Measures included awareness, self-efficacy, and motivation regarding SCM, as well as demographics, health management, partner and provider characteristics. Just over half knew that MSI (53%) and TUI (51%) reduced transmission risk during conception, and 15% knew of sperm washing and pre-exposure prophylaxis. In separate regression models for SCM awareness, motivation, and self-efficacy, nearly all independent correlates were related to the partner, including perceived willingness to use SCM, knowledge of respondent's HIV status, HIV-seropositivity, marriage and equality in decision making within the relationship. These findings suggest the importance of partners in promoting SCM use and partner inclusion in safer conception counselling.

  4. Prediction of apparent metabolisable energy content of cereal grains and by-products for poultry from its chemical composition

    Energy Technology Data Exchange (ETDEWEB)

    Losada, B.; Blas, C. de; Garcia-Rebollar, P.; Cachaldora, P.; Mendez, J.; Ibañez, M.

    2015-07-01

    In order to predict the metabolisable energy content of ninety batches of cereal grains and cereal by-products for poultry, regression models derived from different sample aggregations and using chemical components as independent variables were compared. Several statistics have been calculated to estimate the error of prediction. The results indicate that the highest levels of significance and coefficients of determination were obtained for equations derived from the larger data sets. However, the lowest prediction errors were associated to equations calculated for data or groups of data closer to the ingredient studied. (Author)

  5. Chemical engineering challenges and investment opportunities in sustainable energy.

    Science.gov (United States)

    Heller, Adam

    2008-01-01

    The chemical and energy industries are transforming as they adjust to the new era of high-priced petroleum and severe global warming. As a result of the transformation, engineering challenges and investment opportunities abound. Rapid evolution and fast growth are expected in cathode and anode materials as well as polymeric electrolytes for vehicular batteries and in high-performance polymer-ceramic composites for wind turbines, fuel-efficient aircraft, and lighter and safer cars. Unique process-engineering opportunities exist in sand-oil, coal, and possibly also shale liquefaction to produce transportation fuel; and also in genetic engineering of photosynthesizing plants and other organisms for their processing into high-performance biodegradable polymers and high-value-added environmentally friendly chemicals. Also, research on the feasibility of mitigation of global warming through enhancement of CO(2) uptake by the southern oceans by fertilization with trace amounts of iron is progressing. Because chemical engineers are uniquely well trained in mathematical modeling of mass transport, flow, and mixing, and also in cost analysis, they are likely to join the oceanographers and marine biologists in this important endeavor.

  6. Designing out Crime - Voices from the Fields: Editorial for Special Edition of Safer Communities

    OpenAIRE

    Monchuk, Leanne; Clancey, Garner

    2013-01-01

    ‘Crime prevention through environmental design (CPTED)’, ‘designing out crime’, ‘safer by design’, ‘secured by design’ or any of the other ‘flavours’ of manipulating the built environment to prevent crime, invariably engender an inter-disciplinary approach. This work is frequently the domain of architects, urban planners, police, security professionals, local authority planners and community safety professionals (amongst others). Despite the real work being undertaken by these actors, the div...

  7. On Demand Internal Short Circuit Device Enables Verification of Safer, Higher Performing Battery Designs

    Energy Technology Data Exchange (ETDEWEB)

    Darcy, Eric; Keyser, Matthew

    2017-05-15

    The Internal Short Circuit (ISC) device enables critical battery safety verification. With the aluminum interstitial heat sink between the cells, normal trigger cells cannot be driven into thermal runaway without excessive temperature bias of adjacent cells. With an implantable, on-demand ISC device, thermal runaway tests show that the conductive heat sinks protected adjacent cells from propagation. High heat dissipation and structural support of Al heat sinks show high promise for safer, higher performing batteries.

  8. Three-dimensional multislice spiral computed tomographic angiography: a potentially useful tool for safer free tissue transfer to complicated regions

    DEFF Research Database (Denmark)

    Demirtas, Yener; Cifci, Mehmet; Kelahmetoglu, Osman

    2009-01-01

    Three-dimensional multislice spiral computed tomographic angiography (3D-MSCTA) is a minimally invasive method of vascular mapping. The aim of this study was to evaluate the clinical usefulness of this imaging technique in delineating the recipient vessels for safer free tissue transfer to compli......Three-dimensional multislice spiral computed tomographic angiography (3D-MSCTA) is a minimally invasive method of vascular mapping. The aim of this study was to evaluate the clinical usefulness of this imaging technique in delineating the recipient vessels for safer free tissue transfer...... be kept in mind, especially inthe patients with peripheral vascular disease. 3D-MSCTA has the potential to replace digital subtraction angiography for planning of microvascular reconstructions and newer devices with higher resolutions will probably increase the reliability of this technique. (c) 2009...

  9. Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors.

    Science.gov (United States)

    Jhin, Changho; Hwang, Keum Taek

    2014-08-22

    Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS) is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR) models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A) and electronegativity (χ) of flavylium cation, and ionization potential (I) of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively.

  10. Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS with Quantum Chemical Descriptors

    Directory of Open Access Journals (Sweden)

    Changho Jhin

    2014-08-01

    Full Text Available Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A and electronegativity (χ of flavylium cation, and ionization potential (I of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively.

  11. Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals†

    Science.gov (United States)

    Hartman, Joshua D.; Kudla, Ryan A.; Day, Graeme M.; Mueller, Leonard J.; Beran, Gregory J. O.

    2016-01-01

    The performance of fragment-based ab initio 1H, 13C, 15N and 17O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment models. The hybrid density functionals (PBE0, B3LYP and TPSSh) generally out-perform their generalized gradient approximation (GGA)-based counterparts. 1H, 13C, 15N, and 17O isotropic chemical shifts can be predicted with root-mean-square errors of 0.3, 1.5, 4.2, and 9.8 ppm, respectively, using a computationally inexpensive electrostatically embedded two-body PBE0 fragment model. Oxygen chemical shieldings prove particularly sensitive to local many-body effects, and using a combined cluster/fragment model instead of the simple two-body fragment model decreases the root-mean-square errors to 7.6 ppm. These fragment-based model errors compare favorably with GIPAW PBE ones of 0.4, 2.2, 5.4, and 7.2 ppm for the same 1H, 13C, 15N, and 17O test sets. Using these benchmark calculations, a set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided and their robustness assessed using statistical cross-validation. We demonstrate the utility of these approaches and the reported scaling parameters on applications to 9-tertbutyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2. PMID:27431490

  12. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

    Science.gov (United States)

    Hartman, Joshua D; Kudla, Ryan A; Day, Graeme M; Mueller, Leonard J; Beran, Gregory J O

    2016-08-21

    The performance of fragment-based ab initio(1)H, (13)C, (15)N and (17)O chemical shift predictions is assessed against experimental NMR chemical shift data in four benchmark sets of molecular crystals. Employing a variety of commonly used density functionals (PBE0, B3LYP, TPSSh, OPBE, PBE, TPSS), we explore the relative performance of cluster, two-body fragment, and combined cluster/fragment models. The hybrid density functionals (PBE0, B3LYP and TPSSh) generally out-perform their generalized gradient approximation (GGA)-based counterparts. (1)H, (13)C, (15)N, and (17)O isotropic chemical shifts can be predicted with root-mean-square errors of 0.3, 1.5, 4.2, and 9.8 ppm, respectively, using a computationally inexpensive electrostatically embedded two-body PBE0 fragment model. Oxygen chemical shieldings prove particularly sensitive to local many-body effects, and using a combined cluster/fragment model instead of the simple two-body fragment model decreases the root-mean-square errors to 7.6 ppm. These fragment-based model errors compare favorably with GIPAW PBE ones of 0.4, 2.2, 5.4, and 7.2 ppm for the same (1)H, (13)C, (15)N, and (17)O test sets. Using these benchmark calculations, a set of recommended linear regression parameters for mapping between calculated chemical shieldings and observed chemical shifts are provided and their robustness assessed using statistical cross-validation. We demonstrate the utility of these approaches and the reported scaling parameters on applications to 9-tert-butyl anthracene, several histidine co-crystals, benzoic acid and the C-nitrosoarene SnCl2(CH3)2(NODMA)2.

  13. An Assessment of the Model of Concentration Addition for Predicting the Estrogenic Activity of Chemical Mixtures in Wastewater Treatment Works Effluents

    Science.gov (United States)

    Thorpe, Karen L.; Gross-Sorokin, Melanie; Johnson, Ian; Brighty, Geoff; Tyler, Charles R.

    2006-01-01

    The effects of simple mixtures of chemicals, with similar mechanisms of action, can be predicted using the concentration addition model (CA). The ability of this model to predict the estrogenic effects of more complex mixtures such as effluent discharges, however, has yet to be established. Effluents from 43 U.K. wastewater treatment works were analyzed for the presence of the principal estrogenic chemical contaminants, estradiol, estrone, ethinylestradiol, and nonylphenol. The measured concentrations were used to predict the estrogenic activity of each effluent, employing the model of CA, based on the relative potencies of the individual chemicals in an in vitro recombinant yeast estrogen screen (rYES) and a short-term (14-day) in vivo rainbow trout vitellogenin induction assay. Based on the measured concentrations of the four chemicals in the effluents and their relative potencies in each assay, the calculated in vitro and in vivo responses compared well and ranged between 3.5 and 87 ng/L of estradiol equivalents (E2 EQ) for the different effluents. In the rYES, however, the measured E2 EQ concentrations in the effluents ranged between 0.65 and 43 ng E2 EQ/L, and they varied against those predicted by the CA model. Deviations in the estimation of the estrogenic potency of the effluents by the CA model, compared with the measured responses in the rYES, are likely to have resulted from inaccuracies associated with the measurement of the chemicals in the extracts derived from the complex effluents. Such deviations could also result as a consequence of interactions between chemicals present in the extracts that disrupted the activation of the estrogen response elements in the rYES. E2 EQ concentrations derived from the vitellogenic response in fathead minnows exposed to a series of effluent dilutions were highly comparable with the E2 EQ concentrations derived from assessments of the estrogenic potency of these dilutions in the rYES. Together these data support the

  14. Gender Power Control, Sexual Experiences, Safer Sex Practices, and Potential HIV Risk Behaviors Among Young Asian-American Women

    Science.gov (United States)

    Lee, Jieha; Rough, Kathryn; Strathdee, Steffanie A.

    2012-01-01

    We examined the prevalence of three domains of sexual behaviors among young Asian-American women: sexual experiences, safer sex practices, and potential HIV risk behaviors. We also investigated the impact of gender power control on these domains. Among sexually experienced women, 51% reported using condoms during their most recent sex act, 63% reported inconsistent condom use, and 18% reported ever having forced sex. Multiple logistic regression analyses revealed that women’s perceived lower relationship power control was not associated with vaginal sex or safer sex practices, but it was powerfully associated with forced sex and all three potential HIV risk behaviors. This study demonstrates that control within young Asian-American women’s intimate relationships exerts different associations depending on the type of sexual behavior. The application of the Theory of Gender and Power should be employed with prudence when designing HIV interventions for this population. PMID:21259042

  15. InP/ZnS as a safer alternative to CdSe/ZnS core/shell quantum dots: in vitro and in vivo toxicity assessment

    Science.gov (United States)

    Brunetti, Virgilio; Chibli, Hicham; Fiammengo, Roberto; Galeone, Antonio; Malvindi, Maria Ada; Vecchio, Giuseppe; Cingolani, Roberto; Nadeau, Jay L.; Pompa, Pier Paolo

    2012-12-01

    We show that water soluble InP/ZnS core/shell QDs are a safer alternative to CdSe/ZnS QDs for biological applications, by comparing their toxicity in vitro (cell culture) and in vivo (animal model Drosophila). By choosing QDs with comparable physical and chemical properties, we find that cellular uptake and localization are practically identical for these two nanomaterials. Toxicity of CdSe/ZnS QDs appears to be related to the release of poisonous Cd2+ ions and indeed we show that there is leaching of Cd2+ ions from the particle core despite the two-layer ZnS shell. Since an almost identical amount of In(iii) ions is observed to leach from the core of InP/ZnS QDs, their very low toxicity as revealed in this study hints at a much lower intrinsic toxicity of indium compared to cadmium.

  16. Low-toxic and safe nanomaterials by surface-chemical design, carbon nanotubes, fullerenes, metallofullerenes, and graphenes

    Science.gov (United States)

    YanEqual Contribution, Liang; Zhao, Feng; Li, Shoujian; Hu, Zhongbo; Zhao, Yuliang

    2011-02-01

    The toxicity grade for a bulk material can be approximately determined by three factors (chemical composition, dose, and exposure route). However, for a nanomaterial it depends on more than ten factors. Interestingly, some nano-factors (like huge surface adsorbability, small size, etc.) that endow nanomaterials with new biomedical functions are also potential causes leading to toxicity or damage to the living organism. Is it possible to create safe nanomaterials if such a number of complicated factors need to be regulated? We herein try to find answers to this important question. We first discuss chemical processes that are applicable for nanosurface modifications, in order to improve biocompatibility, regulate ADME, and reduce the toxicity of carbon nanomaterials (carbon nanotubes, fullerenes, metallofullerenes, and graphenes). Then the biological/toxicological effects of surface-modified and unmodified carbon nanomaterials are comparatively discussed from two aspects: the lowered toxic responses or the enhanced biomedical functions. We summarize the eight biggest challenges in creating low-toxicity and safer nanomaterials and some significant topics of future research needs: to find out safer nanofactors; to establish controllable surface modifications and simpler chemistries for low-toxic nanomaterials; to explore the nanotoxicity mechanisms; to justify the validity of current toxicological theories in nanotoxicology; to create standardized nanomaterials for toxicity tests; to build theoretical models for cellular and molecular interactions of nanoparticles; and to establish systematical knowledge frameworks for nanotoxicology.

  17. Room-temperature and temperature-dependent QSRR modelling for predicting the nitrate radical reaction rate constants of organic chemicals using ensemble learning methods.

    Science.gov (United States)

    Gupta, S; Basant, N; Mohan, D; Singh, K P

    2016-07-01

    Experimental determinations of the rate constants of the reaction of NO3 with a large number of organic chemicals are tedious, and time and resource intensive; and the development of computational methods has widely been advocated. In this study, we have developed room-temperature (298 K) and temperature-dependent quantitative structure-reactivity relationship (QSRR) models based on the ensemble learning approaches (decision tree forest (DTF) and decision treeboost (DTB)) for predicting the rate constant of the reaction of NO3 radicals with diverse organic chemicals, under OECD guidelines. Predictive powers of the developed models were established in terms of statistical coefficients. In the test phase, the QSRR models yielded a correlation (r(2)) of >0.94 between experimental and predicted rate constants. The applicability domains of the constructed models were determined. An attempt has been made to provide the mechanistic interpretation of the selected features for QSRR development. The proposed QSRR models outperformed the previous reports, and the temperature-dependent models offered a much wider applicability domain. This is the first report presenting a temperature-dependent QSRR model for predicting the nitrate radical reaction rate constant at different temperatures. The proposed models can be useful tools in predicting the reactivities of chemicals towards NO3 radicals in the atmosphere, hence, their persistence and exposure risk assessment.

  18. 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.

  19. Does the real-time ultrasound guidance provide safer venipuncture in implantable venous port implantation?

    Science.gov (United States)

    Yıldırım, İlknur; Tütüncü, Ayşe Çiğdem; Bademler, Süleyman; Özgür, İlker; Demiray, Mukaddes; Karanlık, Hasan

    2018-03-01

    To examine whether the real-time ultrasound-guided venipuncture for implantable venous port placement is safer than the traditional venipuncture. The study analyzed the results of 2153 venous ports placed consecutively from January 2009 to January 2016. A total of 922 patients in group 1 and 1231 patients in group 2 were admitted with venous port placed using the traditional landmark subclavian approach and real-time ultrasound-guided axillary approach, respectively. Sociodemographic characteristics of patients, early (pneumothorax, pinch-off syndrome, arterial puncture, hematoma, and malposition arrhythmia) and late (deep vein thrombosis, obstruction, infection, erosion-dehiscence, and rotation of the port chamber) complications and the association of these complications with the implantation method were evaluated. There were no significant differences in the sociodemographic characteristics of the patients between the two groups. The overall and early complications in group 2 were significantly lower than those in group 1. Pinch-off syndrome only developed in group 1. Seven patients and two patients had pneumothorax in groups 1 and 2, respectively. Puncture number was significantly associated with the development of the overall complications. The ultrasound-guided axillary approach may be preferred as a method to reduce the risk of both early and late complications. Large, randomized, controlled prospective trials will be helpful in determining a safer implantable venous port implantation technique.

  20. 'He lacks his fatherhood': safer conception technologies and the biological imperative for fatherhood among recently-diagnosed Xhosa-speaking men living with HIV in South Africa.

    Science.gov (United States)

    Taylor, Tonya N; Mantell, Joanne E; Nywagi, Ntobeko; Cishe, Nomazizi; Cooper, Diane

    2013-01-01

    This paper explores notions of fatherhood and their linkages to fertility desires and intentions among a treatment-naïve cohort of Xhosa-speaking male key informants living with HIV, aged 20-53 in Cape Town, South Africa. Analysis is based on an initial 27, and 20 follow-up, interviews with men who were part of a study that assessed the acceptability of safer conception and alternative parenting strategies among men and women newly diagnosed with HIV to inform an intervention. Grounded theory analysis revealed themes related to the cultural imperative of biologically-connected fatherhood. Certain safer-conception strategies aimed at minimising the risk of HIV transmission were perceived as threats to paternity. These findings suggest that understanding of social and cultural beliefs related to notions of paternity and fatherhood may inform the implementation of acceptable safer-conception options for HIV-positive men and their infected and uninfected female partners in a high-HIV prevalence, low-resource setting.

  1. Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 553: Areas 19, 20 Mud Pits and Cellars, Nevada Test Site, Nevada, Rev. No. 0

    International Nuclear Information System (INIS)

    Boehlecke, Robert F.

    2006-01-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions necessary for the closure of Corrective Action Unit (CAU) 553: Areas 19, 20 Mud Pits and Cellars, Nevada Test Site (NTS), Nevada. It has been developed in accordance with the ''Federal Facility Agreement and Consent Order'' (FFACO) (1996) that was agreed to by the State of Nevada, the U.S. Department of Energy (DOE), and the U.S. Department of Defense. A SAFER may be performed when the following criteria are met: (1) Conceptual corrective actions are clearly identified (although some degree of investigation may be necessary to select a specific corrective action before completion of the Corrective Action Investigation [CAI]); (2) Uncertainty of the nature, extent, and corrective action must be limited to an acceptable level of risk; (3) The SAFER Plan includes decision points and criteria for making data quality objective (DQO) decisions. The purpose of the investigation will be to document and verify the adequacy of existing information; to affirm the decision for clean closure, closure in place, or no further action; and to provide sufficient data to implement the corrective action. The actual corrective action selected will be based on characterization activities implemented under this SAFER Plan. This SAFER Plan identifies decision points developed in cooperation with the Nevada Department of Environmental Protection (NDEP), where the DOE, National Nuclear Security Administration Nevada Site Office (NNSA/NSO) will reach consensus with the NDEP before beginning the next phase of work. Corrective Action Unit 553 is located in Areas 19 and 20 of the NTS, approximately 65 miles (mi) northwest of Las Vegas, Nevada (Figure 1-1). Corrective Action Unit 553 is comprised of the four Corrective Action Sites (CASs) shown on Figure 1-1 and listed below: 19-99-01, Mud Spill; 19-99-11, Mud Spill; 20-09-09, Mud Spill; and 20-99-03, Mud Spill. There is sufficient information and process

  2. In Silico Prediction for Intestinal Absorption and Brain Penetration of Chemical Pesticides in Humans.

    Science.gov (United States)

    Chedik, Lisa; Mias-Lucquin, Dominique; Bruyere, Arnaud; Fardel, Olivier

    2017-06-30

    Intestinal absorption and brain permeation constitute key parameters of toxicokinetics for pesticides, conditioning their toxicity, including neurotoxicity. However, they remain poorly characterized in humans. The present study was therefore designed to evaluate human intestine and brain permeation for a large set of pesticides ( n = 338) belonging to various chemical classes, using an in silico graphical BOILED-Egg/SwissADME online method based on lipophilicity and polarity that was initially developed for drugs. A high percentage of the pesticides (81.4%) was predicted to exhibit high intestinal absorption, with a high accuracy (96%), whereas a lower, but substantial, percentage (38.5%) displayed brain permeation. Among the pesticide classes, organochlorines ( n = 30) constitute the class with the lowest percentage of intestine-permeant members (40%), whereas that of the organophosphorus compounds ( n = 99) has the lowest percentage of brain-permeant chemicals (9%). The predictions of the permeations for the pesticides were additionally shown to be significantly associated with various molecular descriptors well-known to discriminate between permeant and non-permeant drugs. Overall, our in silico data suggest that human exposure to pesticides through the oral way is likely to result in an intake of these dietary contaminants for most of them and brain permeation for some of them, thus supporting the idea that they have toxic effects on human health, including neurotoxic effects.

  3. Chemical reaction vector embeddings: towards predicting drug metabolism in the human gut microbiome.

    Science.gov (United States)

    Mallory, Emily K; Acharya, Ambika; Rensi, Stefano E; Turnbaugh, Peter J; Bright, Roselie A; Altman, Russ B

    2018-01-01

    Bacteria in the human gut have the ability to activate, inactivate, and reactivate drugs with both intended and unintended effects. For example, the drug digoxin is reduced to the inactive metabolite dihydrodigoxin by the gut Actinobacterium E. lenta, and patients colonized with high levels of drug metabolizing strains may have limited response to the drug. Understanding the complete space of drugs that are metabolized by the human gut microbiome is critical for predicting bacteria-drug relationships and their effects on individual patient response. Discovery and validation of drug metabolism via bacterial enzymes has yielded >50 drugs after nearly a century of experimental research. However, there are limited computational tools for screening drugs for potential metabolism by the gut microbiome. We developed a pipeline for comparing and characterizing chemical transformations using continuous vector representations of molecular structure learned using unsupervised representation learning. We applied this pipeline to chemical reaction data from MetaCyc to characterize the utility of vector representations for chemical reaction transformations. After clustering molecular and reaction vectors, we performed enrichment analyses and queries to characterize the space. We detected enriched enzyme names, Gene Ontology terms, and Enzyme Consortium (EC) classes within reaction clusters. In addition, we queried reactions against drug-metabolite transformations known to be metabolized by the human gut microbiome. The top results for these known drug transformations contained similar substructure modifications to the original drug pair. This work enables high throughput screening of drugs and their resulting metabolites against chemical reactions common to gut bacteria.

  4. Quantitative structure-activity relationships for predicting potential ecological hazard of organic chemicals for use in regulatory risk assessments.

    Science.gov (United States)

    Comber, Mike H I; Walker, John D; Watts, Chris; Hermens, Joop

    2003-08-01

    The use of quantitative structure-activity relationships (QSARs) for deriving the predicted no-effect concentration of discrete organic chemicals for the purposes of conducting a regulatory risk assessment in Europe and the United States is described. In the United States, under the Toxic Substances Control Act (TSCA), the TSCA Interagency Testing Committee and the U.S. Environmental Protection Agency (U.S. EPA) use SARs to estimate the hazards of existing and new chemicals. Within the Existing Substances Regulation in Europe, QSARs may be used for data evaluation, test strategy indications, and the identification and filling of data gaps. To illustrate where and when QSARs may be useful and when their use is more problematic, an example, methyl tertiary-butyl ether (MTBE), is given and the predicted and experimental data are compared. Improvements needed for new QSARs and tools for developing and using QSARs are discussed.

  5. Multi-label classifier based on histogram of gradients for predicting the anatomical therapeutic chemical class/classes of a given compound.

    Science.gov (United States)

    Nanni, Loris; Brahnam, Sheryl

    2017-09-15

    Given an unknown compound, is it possible to predict its Anatomical Therapeutic Chemical class/classes? This is a challenging yet important problem since such a prediction could be used to deduce not only a compound's possible active ingredients but also its therapeutic, pharmacological and chemical properties, thereby substantially expediting the pace of drug development. The problem is challenging because some drugs and compounds belong to two or more ATC classes, making machine learning extremely difficult. In this article a multi-label classifier system is proposed that incorporates information about a compound's chemical-chemical interaction and its structural and fingerprint similarities to other compounds belonging to the different ATC classes. The proposed system reshapes a 1D feature vector to obtain a 2D matrix representation of the compound. This matrix is then described by a histogram of gradients that is fed into a Multi-Label Learning with Label-Specific Features classifier. Rigorous cross-validations demonstrate the superior prediction quality of this method compared with other state-of-the-art approaches developed for this problem, a superiority that is reflected particularly in the absolute true rate, the most important and harshest metric for assessing multi-label systems. The MATLAB code for replicating the experiments presented in this article is available at https://www.dropbox.com/s/7v1mey48tl9bfgz/ToolPaperATC.rar?dl=0 . loris.nanni@unipd.it. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

  6. A Randomised Controlled Trial Using Mobile Advertising to Promote Safer Sex and Sun Safety to Young People

    Science.gov (United States)

    Gold, J.; Aitken, C. K.; Dixon, H. G.; Lim, M. S. C.; Gouillou, M.; Spelman, T.; Wakefield, M.; Hellard, M. E.

    2011-01-01

    Mobile phone text messages (SMS) are a promising method of health promotion, but a simple and low cost way to obtain phone numbers is required to reach a wide population. We conducted a randomised controlled trial with simultaneous brief interventions to (i) evaluate effectiveness of messages related to safer sex and sun safety and (ii) pilot the…

  7. Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods.

    Science.gov (United States)

    Jensen, Jan H; Swain, Christopher J; Olsen, Lars

    2017-01-26

    Rapid yet accurate pK a prediction for druglike molecules is a key challenge in computational chemistry. This study uses PM6-DH+/COSMO, PM6/COSMO, PM7/COSMO, PM3/COSMO, AM1/COSMO, PM3/SMD, AM1/SMD, and DFTB3/SMD to predict the pK a values of 53 amine groups in 48 druglike compounds. The approach uses an isodesmic reaction where the pK a value is computed relative to a chemically related reference compound for which the pK a value has been measured experimentally or estimated using a standard empirical approach. The AM1- and PM3-based methods perform best with RMSE values of 1.4-1.6 pH units that have uncertainties of ±0.2-0.3 pH units, which make them statistically equivalent. However, for all but PM3/SMD and AM1/SMD the RMSEs are dominated by a single outlier, cefadroxil, caused by proton transfer in the zwitterionic protonation state. If this outlier is removed, the RMSE values for PM3/COSMO and AM1/COSMO drop to 1.0 ± 0.2 and 1.1 ± 0.3, whereas PM3/SMD and AM1/SMD remain at 1.5 ± 0.3 and 1.6 ± 0.3/0.4 pH units, making the COSMO-based predictions statistically better than the SMD-based predictions. For pK a calculations where a zwitterionic state is not involved or proton transfer in a zwitterionic state is not observed, PM3/COSMO or AM1/COSMO is the best pK a prediction method; otherwise PM3/SMD or AM1/SMD should be used. Thus, fast and relatively accurate pK a prediction for 100-1000s of druglike amines is feasible with the current setup and relatively modest computational resources.

  8. “He lacks his fatherhood”: Safer conception technologies and the biological imperative for fatherhood among recently-diagnosed Xhosa-speaking men living with HIV in South Africa

    Science.gov (United States)

    Taylor, Tonya N.; Mantell, Joanne E.; Nywagi, Ntobeko; Cishe, Nomazizi; Cooper, Diane

    2013-01-01

    This paper explores notions of fatherhood and their linkages to fertility desires and intentions among a treatment-naïve cohort of Xhosa-speaking male key informants living with HIV aged 20-53 in Cape Town, South Africa. Analysis is based on an initial 27 and 20 follow up interviews with men who were part of a study that assessed the acceptability of safer conception and alternative parenting strategies among men and women newly diagnosed with HIV to inform an intervention. Grounded theory analysis revealed themes related to the cultural imperative of biologically-connected fatherhood. Certain safer conception strategies aimed at minimising the risk of HIV transmission were perceived as threats to paternity. These findings suggest that understanding of social and cultural beliefs related to notions of paternity and fatherhood may inform the implementation of acceptable safer conception options for HIV-positive men and their infected and uninfected female partners in a high HIV prevalence, low-resource setting. PMID:23862770

  9. Piroxicam-β-cyclodextrin: a GI safer piroxicam.

    Science.gov (United States)

    Scarpignato, C

    2013-01-01

    Although NSAIDs are very effective drugs, their use is associated with a broad spectrum of adverse reactions in the liver, kidney, cardiovascular (CV) system, skin and gut. Gastrointestinal (GI) side effects are the most common and constitute a wide clinical spectrum ranging from dyspepsia, heartburn and abdominal discomfort to more serious events such as peptic ulcer with life-threatening complications of bleeding and perforation. The appreciation that CV risk is also increased further complicates the choices of physicians prescribing anti-inflammatory therapy. Despite prevention strategies should be implemented in patients at risk, gastroprotection is often underused and adherence to treatment is generally poor. A more appealing approach would be therefore to develop drugs that are devoid of or have reduced GI toxicity. Gastro- duodenal mucosa possesses many defensive mechanisms and NSAIDs have a deleterious effect on most of them. This results in a mucosa less able to cope with even a reduced acid load. NSAIDs cause gastro-duodenal damage, by two main mechanisms: a physiochemical disruption of the gastric mucosal barrier and systemic inhibition of gastric mucosal protection, through inhibition of cyclooxygenase (COX, PG endoperoxide G/H synthase) activity of the GI mucosa. However, against a background of COX inhibition by anti-inflammatory doses of NSAIDs, their physicochemical properties, in particular their acidity, underlie the topical effect leading to short-term damage. It has been shown that esterification of acidic NSAIDs suppresses their gastrotoxicity without adversely affecting anti-inflammatory activity. Another way to develop NSAIDs with better GI tolerability is to complex these molecules with cyclodextrins (CDs), giving rise to so-called "inclusion complexes" that can have physical, chemical and biological properties very different from either those of the drug or the cyclodextrin. Complexation of NSAIDs with β-cyclodextrin potentially leads to a

  10. The WIPP transportation system -- ''Safer than any other''

    International Nuclear Information System (INIS)

    Ward, T.R.; Spooner, R.

    1991-01-01

    The Department of Energy (DOE) has developed an integrated transportation system to transport transuranic (TRU) waste from ten widely dispersed generator sites to the Waste Isolation Pilot Plant (WIPP). The system consists of a Type B container, a specially designed trailer, a lightweight tractor, the DOE TRANSCOM satellite-based vehicle tracking system, and uniquely qualified and highly trained drivers. The DOE has demonstrated that this system is ready to transport the TRU waste to the WIPP site efficiently and safely. Since the system was put in place in November 1988, it has been repeatedly upgraded and enhanced to incorporate additional safety measures. In June of 1989, the National Academy of Sciences (NAS) reviewed the transportation system and concluded that ''the system proposed for transportation of TRU waste to WIPP is safer than that employed for any other hazardous material in the United States today and will reduce risk to very low levels'' (emphasis added). The NAS conclusion was made before the DOE implemented the Enhanced Driver Training Course for carrier drivers. The challenge facing the DOE was to examine the transportation system objectively and determine what additional improvements could be made to further enhance safety

  11. Small modular reactors: Simpler, safer, cheaper?

    International Nuclear Information System (INIS)

    Vujić, Jasmina; Bergmann, Ryan M.; Škoda, Radek; Miletić, Marija

    2012-01-01

    Nuclear energy can play a very significant long-term role for meeting the world’s increasing energy demands, while simultaneously addressing challenges associated with global climate and environmental impact. Many nations of the world, particularly the Asia/Pacific Rim countries, are actively engaged in a major expansion of their nuclear energy complex. The degree to which nuclear energy can address long-term energy needs, either globally or regionally, will be dictated by the pace and adequacy of technical and policy solutions for waste, safety, security, and non-proliferation issues, as well as the capital cost of construction. Small Modular Reactors (SMRs) could successfully address several of these issues. SMRs offer simpler, standardized, and safer modular design by being factory built, requiring smaller initial capital investment, and having shorter construction times. The SMRs could be small enough to be transportable, could be used in isolated locations without advanced infrastructure and without power grid, or could be clustered in a single site to provide a multi-module, large capacity power plant. This paper summarizes some of the basic features of SMRs for early deployment, several advanced SMR concepts, and points out the benefits and challenges in regulatory, economical, safety and security issues. -- Highlights: ► We held a summer forum on SMR technologies at UC Berkeley in July 2010. ► Advantages and disadvantages, technical and economic, of each design were discussed. ► Further literature searches were also done and this paper summarizes prominent designs. ► We conclude SMRs have no large problems preventing their introduction into the nuclear market.

  12. Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione

    International Nuclear Information System (INIS)

    Si Hongzong; Wang Tao; Zhang Kejun; Duan Yunbo; Yuan Shuping; Fu Aiping; Hu Zhide

    2007-01-01

    A quantitative model was developed to predict the depletion percentage of glutathione (DPG) compounds by gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of compounds. The GEP method produced a nonlinear and five-descriptor quantitative model with a mean error and a correlation coefficient of 10.52 and 0.94 for the training set, 22.80 and 0.85 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones, better than those of the heuristic method

  13. In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods.

    Science.gov (United States)

    Cheng, Feixiong; Shen, Jie; Yu, Yue; Li, Weihua; Liu, Guixia; Lee, Philip W; Tang, Yun

    2011-03-01

    There is an increasing need for the rapid safety assessment of chemicals by both industries and regulatory agencies throughout the world. In silico techniques are practical alternatives in the environmental hazard assessment. It is especially true to address the persistence, bioaccumulative and toxicity potentials of organic chemicals. Tetrahymena pyriformis toxicity is often used as a toxic endpoint. In this study, 1571 diverse unique chemicals were collected from the literature and composed of the largest diverse data set for T. pyriformis toxicity. Classification predictive models of T. pyriformis toxicity were developed by substructure pattern recognition and different machine learning methods, including support vector machine (SVM), C4.5 decision tree, k-nearest neighbors and random forest. The results of a 5-fold cross-validation showed that the SVM method performed better than other algorithms. The overall predictive accuracies of the SVM classification model with radial basis functions kernel was 92.2% for the 5-fold cross-validation and 92.6% for the external validation set, respectively. Furthermore, several representative substructure patterns for characterizing T. pyriformis toxicity were also identified via the information gain analysis methods. Copyright © 2010 Elsevier Ltd. All rights reserved.

  14. Fate of chemical warfare agents and toxic industrial chemicals in landfills.

    Science.gov (United States)

    Bartelt-Hunt, Shannon L; Barlaz, Morton A; Knappe, Detlef R U; Kjeldsen, Peter

    2006-07-01

    One component of preparedness for a chemical attack is planning for the disposal of contaminated debris. To assess the feasibility of contaminated debris disposal in municipal solid waste (MSW) landfills, the fate of selected chemical warfare agents (CWAs) and toxic industrial chemicals (TICs) in MSW landfills was predicted with a mathematical model. Five blister agents [sulfur mustard (HD), nitrogen mustard (HN-2), lewisite (L), ethyldichloroarsine (ED), and phosgene oxime (CX)], eight nerve agents [tabun (GA), sarin (GB), soman (GD), GE, GF, VX, VG, and VM], one riot-control agent [CS], and two TICs [furan and carbon disulfide] were studied. The effects of both infiltration (climate) and contaminant biodegradability on fate predictions were assessed. Model results showed that hydrolysis and gas-phase advection were the principal fate pathways for CWAs and TICs, respectively. Apart from CX and the TICs, none of the investigated compounds was predicted to persist in a landfill for more than 5 years. Climate had little impact on CWA/TIC fate, and biodegradability was only important for compounds with long hydrolysis half-lives. Monte Carlo simulations were performed to assess the influence of uncertainty in model input parameters on CWA/TIC fate predictions. Correlation analyses showed that uncertainty in hydrolysis rate constants was the primary contributor to variance of CWA fate predictions, while uncertainty in the Henry's Law constant and landfill gas-production rate accounted for most of the variance of TIC fate predictions. CWA hydrolysates were more persistent than the parent CWAs, but limited information is available on abiotic or biotic transformation rates for these chemicals.

  15. A predictive model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system

    Energy Technology Data Exchange (ETDEWEB)

    Toprac, A.J.; Trachtenberg, I.; Edgar, T.F. (Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering)

    1994-06-01

    The chemical vapor deposition of polysilicon from thermally activated silane in a cold wall, single-wafer rapid thermal system was studied by experimentation at a variety of low pressure conditions, including very high temperatures. The effect of diluent gas on polysilicon deposition rates was examined using hydrogen, helium, and krypton. A mass-transfer model for the chemical vapor deposition of polysilicon in a cold wall, rapid thermal system was developed. This model was used to produce an empirical rate expression for silicon deposition from silane by regressing kinetic parameters to fit experimental data. The resulting model provided accurate predictions over widely varying conditions in the experimental data.

  16. The global health law trilogy: towards a safer, healthier, and fairer world.

    Science.gov (United States)

    Gostin, Lawrence O; DeBartolo, Mary Clare; Katz, Rebecca

    2017-10-21

    Global health advocates often turn to medicine and science for solutions to enduring health risks, but law is also a powerful tool. No state acting alone can ward off health threats that span borders, requiring international solutions. A trilogy of global health law-the Framework Convention on Tobacco Control, International Health Regulations (2005), and Pandemic Influenza Preparedness Framework-strives for a safer, healthier, and fairer world. Yet, these international agreements are not well understood, and contain gaps in scope and enforceability. Moreover, major health concerns remain largely unregulated at the international level, such as non-communicable diseases, mental health, and injuries. Here, we offer reforms for this global health law trilogy. Copyright © 2017 Elsevier Ltd. All rights reserved.

  17. Goneis.gr: Training Greek Parents on ICT and Safer Internet

    Science.gov (United States)

    Manouselis, Nikos; Riviou, Katerina; Palavitsinis, Nikos; Giannikopoulou, Vasiliki; Tsanakas, Panayotis

    Children's use of the Internet has significantly risen in the last decade. Nevertheless, children spend a lot of time online which makes them susceptible to various threats (such as inappropriate material, offensive language, etc). Parents are the last frontier to this menace but they also need to be educated and trained in order to protect their children. Goneis.gr is an initiative launched by the Greek government that aims to educate parents on safer Internet and the use of parental control software. Parents are also entitled to distance learning courses covering basic computer skills. This paper presents the results of two separate surveys that took place in the last few months (December 2008-January 2009). The first survey targeted the parents that have completed the programme and the second one the educational providers that participate in the programme and offer the training to the beneficiaries.

  18. Combined chemical shift changes and amino acid specific chemical shift mapping of protein-protein interactions

    Energy Technology Data Exchange (ETDEWEB)

    Schumann, Frank H.; Riepl, Hubert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Maurer, Till [Boehringer Ingelheim Pharma GmbH and Co. KG, Analytical Sciences Department (Germany); Gronwald, Wolfram [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Neidig, Klaus-Peter [Bruker BioSpin GmbH, Software Department (Germany); Kalbitzer, Hans Robert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany)], E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de

    2007-12-15

    Protein-protein interactions are often studied by chemical shift mapping using solution NMR spectroscopy. When heteronuclear data are available the interaction interface is usually predicted by combining the chemical shift changes of different nuclei to a single quantity, the combined chemical shift perturbation {delta}{delta}{sub comb}. In this paper different procedures (published and non-published) to calculate {delta}{delta}{sub comb} are examined that include a variety of different functional forms and weighting factors for each nucleus. The predictive power of all shift mapping methods depends on the magnitude of the overlap of the chemical shift distributions of interacting and non-interacting residues and the cut-off criterion used. In general, the quality of the prediction on the basis of chemical shift changes alone is rather unsatisfactory but the combination of chemical shift changes on the basis of the Hamming or the Euclidian distance can improve the result. The corrected standard deviation to zero of the combined chemical shift changes can provide a reasonable cut-off criterion. As we show combined chemical shifts can also be applied for a more reliable quantitative evaluation of titration data.

  19. Multimedia environmental chemical partitioning from molecular information

    International Nuclear Information System (INIS)

    Martinez, Izacar; Grifoll, Jordi; Giralt, Francesc; Rallo, Robert

    2010-01-01

    The prospect of assessing the environmental distribution of chemicals directly from their molecular information was analyzed. Multimedia chemical partitioning of 455 chemicals, expressed in dimensionless compartmental mass ratios, was predicted by SimpleBox 3, a Level III Fugacity model, together with the propagation of reported uncertainty for key physicochemical and transport properties, and degradation rates. Chemicals, some registered in priority lists, were selected according to the availability of experimental property data to minimize the influence of predicted information in model development. Chemicals were emitted in air or water in a fixed geographical scenario representing the Netherlands and characterized by five compartments (air, water, sediments, soil and vegetation). Quantitative structure-fate relationship (QSFR) models to predict mass ratios in different compartments were developed with support vector regression algorithms. A set of molecular descriptors, including the molecular weight and 38 counts of molecular constituents were adopted to characterize the chemical space. Out of the 455 chemicals, 375 were used for training and testing the QSFR models, while 80 were excluded from model development and were used as an external validation set. Training and test chemicals were selected and the domain of applicability (DOA) of the QSFRs established by means of self-organizing maps according to structural similarity. Best results were obtained with QSFR models developed for chemicals belonging to either the class [C] and [C; O], or the class with at least one heteroatom different than oxygen in the structure. These two class-specific models, with respectively 146 and 229 chemicals, showed a predictive squared coefficient of q 2 ≥ 0.90 both for air and water, which respectively dropped to q 2 ∼ 0.70 and 0.40 for outlying chemicals. Prediction errors were of the same order of magnitude as the deviations associated to the uncertainty of the

  20. Integrating chemical footprinting data into RNA secondary structure prediction.

    Directory of Open Access Journals (Sweden)

    Kourosh Zarringhalam

    Full Text Available Chemical and enzymatic footprinting experiments, such as shape (selective 2'-hydroxyl acylation analyzed by primer extension, yield important information about RNA secondary structure. Indeed, since the [Formula: see text]-hydroxyl is reactive at flexible (loop regions, but unreactive at base-paired regions, shape yields quantitative data about which RNA nucleotides are base-paired. Recently, low error rates in secondary structure prediction have been reported for three RNAs of moderate size, by including base stacking pseudo-energy terms derived from shape data into the computation of minimum free energy secondary structure. Here, we describe a novel method, RNAsc (RNA soft constraints, which includes pseudo-energy terms for each nucleotide position, rather than only for base stacking positions. We prove that RNAsc is self-consistent, in the sense that the nucleotide-specific probabilities of being unpaired in the low energy Boltzmann ensemble always become more closely correlated with the input shape data after application of RNAsc. From this mathematical perspective, the secondary structure predicted by RNAsc should be 'correct', in as much as the shape data is 'correct'. We benchmark RNAsc against the previously mentioned method for eight RNAs, for which both shape data and native structures are known, to find the same accuracy in 7 out of 8 cases, and an improvement of 25% in one case. Furthermore, we present what appears to be the first direct comparison of shape data and in-line probing data, by comparing yeast asp-tRNA shape data from the literature with data from in-line probing experiments we have recently performed. With respect to several criteria, we find that shape data appear to be more robust than in-line probing data, at least in the case of asp-tRNA.

  1. A Novel Two-Step Hierarchial Quantitative Structure-Activity Relationship Modeling Workflow for Predicting Acute Toxicity of Chemicals in Rodents

    Science.gov (United States)

    Background: Accurate prediction of in vivo toxicity from in vitro testing is a challenging problem. Large public–private consortia have been formed with the goal of improving chemical safety assessment by the means of high-throughput screening. Methods and results: A database co...

  2. SimpleTreat 3.0: a model to predict the distribution and elimination of Chemicals by Sewage Treatment Plants

    NARCIS (Netherlands)

    Struijs J; ECO

    1996-01-01

    The spreadsheet SimpelTreat 3.0 is a model to predict the distribution and elimination of chemicals by sewage treatment. Simpeltreat 3.0 is an improved version of SimpleTreat, applied in the Netherlands in the Uniform System for the Evaluation of Substances (USES version 1.0, 1994). Although in the

  3. Chemical analysis of sewage sludge of southern sewerage treatment plant (SSTP) Hyderabad for achieving sustainable development in sector of agriculture

    International Nuclear Information System (INIS)

    Qureshi, K.; Shaikh, N.; Ahmed, R.S.; Nawaz, Z.

    2003-01-01

    A study on the chemical analysis of sewage sludge of southern sewerage treatment plant (SSPP) Hyderabad was studied. Chemical analysis on sludge samples collected form the waste stabilization for different micro-nutrients (essential manures, nitrogen, phosphorus, potassium, calcium and magnesium) were conducted in year 1999-2000. These nutrients and metal were detected by reliable analytical method i.e. Kjeldahls method and Atomic Absorption Spectrophotometer. The analysis showed that sewage sludge contained sufficient quantity of primary and secondary nutrients, hence sewage sludge could be utilized as a natural fertilizer. This will not only solve the disposal problem but it would also be environmentally safer way of providing regulators to the plants. (author)

  4. AlzhCPI: A knowledge base for predicting chemical-protein interactions towards Alzheimer's disease.

    Directory of Open Access Journals (Sweden)

    Jiansong Fang

    Full Text Available Alzheimer's disease (AD is a complicated progressive neurodegeneration disorder. To confront AD, scientists are searching for multi-target-directed ligands (MTDLs to delay disease progression. The in silico prediction of chemical-protein interactions (CPI can accelerate target identification and drug discovery. Previously, we developed 100 binary classifiers to predict the CPI for 25 key targets against AD using the multi-target quantitative structure-activity relationship (mt-QSAR method. In this investigation, we aimed to apply the mt-QSAR method to enlarge the model library to predict CPI towards AD. Another 104 binary classifiers were further constructed to predict the CPI for 26 preclinical AD targets based on the naive Bayesian (NB and recursive partitioning (RP algorithms. The internal 5-fold cross-validation and external test set validation were applied to evaluate the performance of the training sets and test set, respectively. The area under the receiver operating characteristic curve (ROC for the test sets ranged from 0.629 to 1.0, with an average of 0.903. In addition, we developed a web server named AlzhCPI to integrate the comprehensive information of approximately 204 binary classifiers, which has potential applications in network pharmacology and drug repositioning. AlzhCPI is available online at http://rcidm.org/AlzhCPI/index.html. To illustrate the applicability of AlzhCPI, the developed system was employed for the systems pharmacology-based investigation of shichangpu against AD to enhance the understanding of the mechanisms of action of shichangpu from a holistic perspective.

  5. Perspectives of healthcare providers and HIV-affected individuals and couples during the development of a Safer Conception Counseling Toolkit in Kenya: stigma, fears, and recommendations for the delivery of services.

    Science.gov (United States)

    Mmeje, Okeoma; Njoroge, Betty; Akama, Eliud; Leddy, Anna; Breitnauer, Brooke; Darbes, Lynae; Brown, Joelle

    2016-01-01

    Reproduction is important to many HIV-affected individuals and couples and healthcare providers (HCPs) are responsible for providing resources to help them safely conceive while minimizing the risk of sexual and perinatal HIV transmission. In order to fulfill their reproductive goals, HIV-affected individuals and their partners need access to information regarding safer methods of conception. The objective of this qualitative study was to develop a Safer Conception Counseling Toolkit that can be used to train HCPs and counsel HIV-affected individuals and couples in HIV care and treatment clinics in Kenya. We conducted a two-phased qualitative study among HCPs and HIV-affected individuals and couples from eight HIV care and treatment sites in Kisumu, Kenya. We conducted in-depth interviews (IDIs) and focus group discussions (FGDs) to assess the perspectives of HCPs and HIV-affected individuals and couples in order to develop and refine the content of the Toolkit. Subsequently, IDIs were conducted among HCPs who were trained using the Toolkit and FGDs among HIV-affected individuals and couples who were counseled with the Toolkit. HIV-related stigma, fears, and recommendations for delivery of safer conception counseling were assessed during the discussions. One hundred and six individuals participated in FGDs and IDIs; 29 HCPs, 49 HIV-affected women and men, and 14 HIV-serodiscordant couples. Participants indicated that a safer conception counseling and training program for HCPs is needed and that routine provision of safer conception counseling may promote maternal and child health by enhancing reproductive autonomy among HIV-affected couples. They also reported that the Toolkit may help dispel the stigma and fears associated with reproduction in HIV-affected couples, while supporting them in achieving their reproductive goals. Additional research is needed to evaluate the Safer Conception Toolkit in order to support its implementation and use in HIV care and

  6. Chemical Transformation Simulator

    Science.gov (United States)

    The Chemical Transformation Simulator (CTS) is a web-based, high-throughput screening tool that automates the calculation and collection of physicochemical properties for an organic chemical of interest and its predicted products resulting from transformations in environmental sy...

  7. “I don’t know if this is right…but this is what I’m offering”: Healthcare provider knowledge, practice, and attitudes towards safer conception for HIV-affected couples in the context of Southern African guidelines

    Science.gov (United States)

    Schwartz, Sheree; Phofa, Rebecca; Yende, Nompumelelo; Bassett, Jean; Sanne, Ian; Van Rie, Annelies

    2016-01-01

    The 2011 guidelines for safer conception for HIV-affected individuals and couples were adopted by the South African Department of Health in December 2012. We assessed implementation gaps and facilitators and barriers to delivering safer conception services through examining patient and healthcare provider (HCP) experiences. At Witkoppen Health and Welfare Centre, a primary care clinic in Johannesburg, we conducted in-depth interviews (IDIs) with 9 HCPs (doctors, nurses and counselors) and IDIs and focus group discussions with 42 HIV-affected men and women interested in having a child. Data were analyzed using a grounded theory approach. HCPs were supportive of fertility intentions of HIV-affected couples and demonstrated some knowledge of safer conception methods, especially ART initiation to suppress viral load in infected partners. Unfortunately, HCPs did not follow the key recommendation that HCPs initiate conversations on fertility intentions with HIV-affected men and women. Providers and clients reported that conversations about conception only occur when client-initiated, placing the onus on HIV-affected individuals. Important barriers underlying this were the misconception held by some HCPs that uninfected partners in serodiscordant partnerships are “latently” infected and the desire by most HCPs to protect or control knowledge around fertility and safer conception methods out of concern over what clients will do with this knowledge before they are virally suppressed or ready to conceive. Almost all participants who had conceived or attempted conception did so without safer conception methods knowledge. HCP concern over conception readiness, perception of what clients will do with safer conception knowledge, and gaps in safer conception knowledge prevent HCPs from initiating conversations with HIV-affected patients on the issue of childbearing. Examining these findings in the context of existing South African guidelines illuminates areas that need to be

  8. THE INTEGRATED USE OF COMPUTATIONAL CHEMISTRY, SCANNING PROBE MICROSCOPY, AND VIRTUAL REALITY TO PREDICT THE CHEMICAL REACTIVITY OF ENVIRONMENTAL SURFACES

    Science.gov (United States)

    In the last decade three new techniques scanning probe microscopy (SPM), virtual reality (YR) and computational chemistry ave emerged with the combined capability of a priori predicting the chemically reactivity of environmental surfaces. Computational chemistry provides the cap...

  9. Safer sex decision-making among men with haemophilia and HIV and their female partners.

    Science.gov (United States)

    Parish, K L; Cotton, D; Huszti, H C; Parsons, J T

    2001-01-01

    An exploratory qualitative study of adult heterosexual men with haemophilia and HIV and women who were their sexual partners was conducted as formative research to better understand cognitive factors involved in behavioural intentions and practices which comprise HIV risk-reduction for sexual transmission. The study sought to generate hypotheses, uncover themes, and develop a broad perspective on possible determinants of behaviours related to HIV transmission risk reduction. Qualitative analysis of these data served as a basis for developing a subsequent quantitative, hypothesis-testing survey and an intervention. Face-to-face interviews were conducted with 23 single men and 28 married men with haemophilia and HIV infection, and 28 married women partners selected through stratified, purposeful sampling. The interviews identified beliefs, attitudes, and values underlying decisions regarding target behaviours related to preventing sexual transmission of HIV, including (1) using condoms consistently during vaginal intercourse and (2) talking to partners about risk reduction. The interviews elicited information about perceived advantages and disadvantages of performing each of the targeted behaviours, and factors that facilitate or prevent performing them. Qualitative analysis of coded responses yielded important themes regarding how choices are made about sexual activity and safer sex. Most notably, communication between partners (1) plays a direct, key role in facilitating condom use and (2) forms the basis for maintaining emotional intimacy in these relationships. The link between condom use and communicating about safer sex was viewed as pivotal in achieving HIV prevention for individuals in serodiscordant couples. Recommendations for risk reduction intervention development are discussed.

  10. The Polymeal: a more natural, safer, and probably tastier (than the Polypill) strategy to reduce cardiovascular disease by more than 75%

    NARCIS (Netherlands)

    O.H. Franco (Oscar); L.G.A. Bonneux (Luc); C.E.D. de Laet (Chris); A. Peeters (Anna); E.W. Steyerberg (Ewout); J.P. Mackenbach (Johan)

    2004-01-01

    textabstractOBJECTIVE: Although the Polypill concept (proposed in 2003) is promising in terms of benefits for cardiovascular risk management, the potential costs and adverse effects are its main pitfalls. The objective of this study was to identify a tastier and safer

  11. Can phylogeny predict chemical diversity and potential medicinal activity of plants? A case study of Amaryllidaceae

    DEFF Research Database (Denmark)

    Rønsted, Nina; Symonds, Matthew R. E.; Birkholm, Trine

    2012-01-01

    a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown. Results: We produced a phylogenetic hypothesis......Background: During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer...... for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae) based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated...

  12. Multi-level Correlates of Safer Conception Methods Awareness and Attitudes Among Ugandan HIV Clients with Fertility Intentions

    OpenAIRE

    Wagner, Glenn J.; Woldetsadik, Mahlet A.; Beyeza-Kashesya, Jolly; Goggin, Kathy; Mindry, Deborah; Finocchario-Kessler, Sarah; Khanakwa, Sarah; Wanyenze, Rhoda K.

    2016-01-01

    Many people living with HIV desire childbearing, but low cost safer conception methods (SCM) such as timed unprotected intercourse (TUI) and manual self-insemination (MSI) are rarely used. We examined awareness and attitudes towards SCM, and the correlates of these constructs among 400 HIV clients with fertility intentions in Uganda. Measures included awareness, self-efficacy, and motivation regarding SCM, as well as demographics, health management, partner and provider characteristics. Just ...

  13. In silico prediction of harmful effects triggered by drugs and chemicals

    International Nuclear Information System (INIS)

    Vedani, Angelo; Dobler, Max; Lill, Markus A.

    2005-01-01

    used in the training set as well as to classify harmless compounds as being nontoxic. This suggests that our approach may be used for the prediction of adverse effects of drug molecules and chemicals. It is the aim to provide cost-covering access to this technology-particularly to universities, hospitals and regulatory bodies-as it bears a significant potential to recognize hazardous compounds early in the development process and hence improve resource and waste management as well as reduce animal testing. The Biographics Laboratory 3R is a non-profit-oriented organization aimed at reducing animal experimentation in the biomedical sciences by computational approaches (cf. http://www.biograf.ch)

  14. Does my step look big in this? A visual illusion leads to safer stepping behaviour.

    Directory of Open Access Journals (Sweden)

    David B Elliott

    Full Text Available BACKGROUND: Tripping is a common factor in falls and a typical safety strategy to avoid tripping on steps or stairs is to increase foot clearance over the step edge. In the present study we asked whether the perceived height of a step could be increased using a visual illusion and whether this would lead to the adoption of a safer stepping strategy, in terms of greater foot clearance over the step edge. The study also addressed the controversial question of whether motor actions are dissociated from visual perception. METHODOLOGY/PRINCIPAL FINDINGS: 21 young, healthy subjects perceived the step to be higher in a configuration of the horizontal-vertical illusion compared to a reverse configuration (p = 0.01. During a simple stepping task, maximum toe elevation changed by an amount corresponding to the size of the visual illusion (p<0.001. Linear regression analyses showed highly significant associations between perceived step height and maximum toe elevation for all conditions. CONCLUSIONS/SIGNIFICANCE: The perceived height of a step can be manipulated using a simple visual illusion, leading to the adoption of a safer stepping strategy in terms of greater foot clearance over a step edge. In addition, the strong link found between perception of a visual illusion and visuomotor action provides additional support to the view that the original, controversial proposal by Goodale and Milner (1992 of two separate and distinct visual streams for perception and visuomotor action should be re-evaluated.

  15. Association between 'safer sex fatigue' and rectal gonorrhea is mediated by unsafe sex with casual partners among HIV-positive homosexual men.

    NARCIS (Netherlands)

    Stolte, Ineke G; Wit, John B F de; Kolader, Marion-Eliëtte; Fennema, Johan S A; Coutinho, Roel A; Dukers, Nicole H T M

    2006-01-01

    OBJECTIVE: The objective of this study was to investigate whether and what sexual risk behavior is a mediator of associations between rectal gonorrhea (RG) and highly active antiretroviral therapy-related beliefs, safer sex fatigue, or sexual sensation-seeking among homosexual men. STUDY DESIGN:

  16. Association between 'safer sex fatigue' and rectal gonorrhea is mediated by unsafe sex with casual partners among HIV-positive homosexual men

    NARCIS (Netherlands)

    Stolte, Ineke G.; de Wit, John B. F.; Kolader, Marion; Fennema, Han; Coutinho, Roel A.; Dukers, Nicole H. T. M.

    2006-01-01

    OBJECTIVE: The objective of this study was to investigate whether and what sexual risk behavior is a mediator of associations between rectal gonorrhea (RG) and highly active antiretroviral therapy-related beliefs, safer sex fatigue, or sexual sensation-seeking among homosexual men. STUDY DESIGN:

  17. "I don't know if this is right … but this is what I'm offering": healthcare provider knowledge, practice, and attitudes towards safer conception for HIV-affected couples in the context of Southern African guidelines.

    Science.gov (United States)

    West, Nora; Schwartz, Sheree; Phofa, Rebecca; Yende, Nompumelelo; Bassett, Jean; Sanne, Ian; Van Rie, Annelies

    2016-01-01

    The 2011 guidelines for safer conception for HIV-affected individuals and couples were adopted by the South African Department of Health in December 2012. We assessed implementation gaps and facilitators and barriers to delivering safer conception services through examining patient and healthcare provider (HCP) experiences. At Witkoppen Health and Welfare Centre, a primary care clinic in Johannesburg, we conducted in-depth interviews (IDIs) with nine HCPs (doctors, nurses, and counselors) and IDIs and focus group discussions with 42 HIV-affected men and women interested in having a child. Data were analyzed using a grounded theory approach. HCPs were supportive of fertility intentions of HIV-affected couples and demonstrated some knowledge of safer conception methods, especially ART initiation to suppress viral load in infected partners. Unfortunately, HCPs did not follow the key recommendation that HCPs initiate conversations on fertility intentions with HIV-affected men and women. Providers and clients reported that conversations about conception only occur when client-initiated, placing the onus on HIV-affected individuals. Important barriers underlying this were the misconception held by some HCPs that uninfected partners in serodiscordant partnerships are "latently" infected and the desire by most HCPs to protect or control knowledge around fertility and safer conception methods out of concern over what clients will do with this knowledge before they are virally suppressed or ready to conceive. Almost all participants who had conceived or attempted conception did so without safer conception methods knowledge. HCP concern over conception readiness, perception of what clients will do with safer conception knowledge, and gaps in safer conception knowledge prevent HCPs from initiating conversations with HIV-affected patients on the issue of childbearing. Examining these findings in the context of existing South African guidelines illuminates areas that need to be

  18. A predictive model of chemical flooding for enhanced oil recovery purposes: Application of least square support vector machine

    Directory of Open Access Journals (Sweden)

    Mohammad Ali Ahmadi

    2016-06-01

    Full Text Available Applying chemical flooding in petroleum reservoirs turns into interesting subject of the recent researches. Developing strategies of the aforementioned method are more robust and precise when they consider both economical point of views (net present value (NPV and technical point of views (recovery factor (RF. In the present study huge attempts are made to propose predictive model for specifying efficiency of chemical flooding in oil reservoirs. To gain this goal, the new type of support vector machine method which evolved by Suykens and Vandewalle was employed. Also, high precise chemical flooding data banks reported in previous works were employed to test and validate the proposed vector machine model. According to the mean square error (MSE, correlation coefficient and average absolute relative deviation, the suggested LSSVM model has acceptable reliability; integrity and robustness. Thus, the proposed intelligent based model can be considered as an alternative model to monitor the efficiency of chemical flooding in oil reservoir when the required experimental data are not available or accessible.

  19. ïSCOPE: Safer care for older persons (in residential environments: A study protocol

    Directory of Open Access Journals (Sweden)

    Barnard Debbie

    2011-07-01

    Full Text Available Abstract Background The current profile of residents living in Canadian nursing homes includes elder persons with complex physical and social needs. High resident acuity can result in increased staff workload and decreased quality of work life. Aims Safer Care for Older Persons [in residential] Environments is a two year (2010 to 2012 proof-of-principle pilot study conducted in seven nursing homes in western Canada. The purpose of the study is to evaluate the feasibility of engaging front line staff to use quality improvement methods to integrate best practices into resident care. The goals of the study are to improve the quality of work life for staff, in particular healthcare aides, and to improve residents' quality of life. Methods/design The study has parallel research and quality improvement intervention arms. It includes an education and support intervention for direct caregivers to improve the safety and quality of their care delivery. We hypothesize that this intervention will improve not only the care provided to residents but also the quality of work life for healthcare aides. The study employs tools adapted from the Institute for Healthcare Improvement's Breakthrough Series: Collaborative Model and Canada's Safer Healthcare Now! improvement campaign. Local improvement teams in each nursing home (1 to 2 per facility are led by healthcare aides (non-regulated caregivers and focus on the management of specific areas of resident care. Critical elements of the program include local measurement, virtual and face-to-face learning sessions involving change management, quality improvement methods and clinical expertise, ongoing virtual and in person support, and networking. Discussion There are two sustainability challenges in this study: ongoing staff and leadership engagement, and organizational infrastructure. Addressing these challenges will require strategic planning with input from key stakeholders for sustaining quality improvement

  20. Biochemical methane potential prediction of plant biomasses: Comparing chemical composition versus near infrared methods and linear versus non-linear models.

    Science.gov (United States)

    Godin, Bruno; Mayer, Frédéric; Agneessens, Richard; Gerin, Patrick; Dardenne, Pierre; Delfosse, Philippe; Delcarte, Jérôme

    2015-01-01

    The reliability of different models to predict the biochemical methane potential (BMP) of various plant biomasses using a multispecies dataset was compared. The most reliable prediction models of the BMP were those based on the near infrared (NIR) spectrum compared to those based on the chemical composition. The NIR predictions of local (specific regression and non-linear) models were able to estimate quantitatively, rapidly, cheaply and easily the BMP. Such a model could be further used for biomethanation plant management and optimization. The predictions of non-linear models were more reliable compared to those of linear models. The presentation form (green-dried, silage-dried and silage-wet form) of biomasses to the NIR spectrometer did not influence the performances of the NIR prediction models. The accuracy of the BMP method should be improved to enhance further the BMP prediction models. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Using a service design model to develop the "Passport to Safer Birth" in Nigeria and Uganda.

    Science.gov (United States)

    Salgado, Mariana; Wendland, Melanie; Rodriguez, Damaris; Bohren, Meghan A; Oladapo, Olufemi T; Ojelade, Olubunmi A; Olalere, Adebimpe A; Luwangula, Ronald; Mugerwa, Kidza; Fawole, Bukola

    2017-12-01

    To demonstrate how a human-centered service design approach can generate practical tools for good-quality childbirth care in low-resource settings. As part of the WHO "Better Outcomes in Labour Difficulty" (BOLD) project, a service design approach was used in eight Ugandan and Nigerian health facilities and communities to develop the "Passport to Safer Birth." There are three phases: Research for Design, Concept Design, and Detail Design. These generated design principles, design archetype personas, and Passport prototypes. Data collection methods included desk research, interviews, group discussions, and journey mapping to identify touchpoints where the woman interacts with the health system. A total of 90 interviews, 12 observation hours, and 15 group discussions were undertaken. The resulting design principles were: a shared and deeper understanding of pregnancy and childbirth among family and community; family readiness for decision-making and action; and the woman's sense of being in control and being cared for. Four archetype personas of women emerged: Vulnerable; Passive; Empowered; Accepter. Subsequent development of the Passport to Safer Birth tools addressed three domains: Care Mediator; Expectation Manager; and Pregnancy Assistant. The service design approach can create innovative, human-centered service solutions to improve maternity care experiences and outcomes in low-resource settings. © 2017 International Federation of Gynecology and Obstetrics The World Health Organization retains copyright and all other rights in the manuscript of this article as submitted for publication.

  2. The response of local residents to a chemical hazard warning: Prediction of behavioral intentions in France, Greece and the Netherlands

    NARCIS (Netherlands)

    Wiegman, O.; Komilis, Egli; Cadet, Bernard; Boer, Hendrik; Gutteling, Jan M.

    1993-01-01

    In this study Greek, French and Dutch residents of a hazardous chemical complex were confronted with a simulated warning scenario for an industrial accident and intended functional and dysfunctional behaviours were measured. Intended functional behaviours were poorly predicted by our model, while

  3. Prediction of protein binding sites using physical and chemical descriptors and the support vector machine regression method

    International Nuclear Information System (INIS)

    Sun Zhong-Hua; Jiang Fan

    2010-01-01

    In this paper a new continuous variable called core-ratio is defined to describe the probability for a residue to be in a binding site, thereby replacing the previous binary description of the interface residue using 0 and 1. So we can use the support vector machine regression method to fit the core-ratio value and predict the protein binding sites. We also design a new group of physical and chemical descriptors to characterize the binding sites. The new descriptors are more effective, with an averaging procedure used. Our test shows that much better prediction results can be obtained by the support vector regression (SVR) method than by the support vector classification method. (rapid communication)

  4. Identification of Chemical Toxicity Using Ontology Information of Chemicals

    Directory of Open Access Journals (Sweden)

    Zhanpeng Jiang

    2015-01-01

    Full Text Available With the advance of the combinatorial chemistry, a large number of synthetic compounds have surged. However, we have limited knowledge about them. On the other hand, the speed of designing new drugs is very slow. One of the key causes is the unacceptable toxicities of chemicals. If one can correctly identify the toxicity of chemicals, the unsuitable chemicals can be discarded in early stage, thereby accelerating the study of new drugs and reducing the R&D costs. In this study, a new prediction method was built for identification of chemical toxicities, which was based on ontology information of chemicals. By comparing to a previous method, our method is quite effective. We hope that the proposed method may give new insights to study chemical toxicity and other attributes of chemicals.

  5. Comparative analysis of pharmaceuticals versus industrial chemicals acute aquatic toxicity classification according to the United Nations classification system for chemicals. Assessment of the (Q)SAR predictability of pharmaceuticals acute aquatic toxicity and their predominant acute toxic mode-of-action

    DEFF Research Database (Denmark)

    Sanderson, Hans; Thomsen, Marianne

    2009-01-01

    data. Pharmaceuticals were found to be more frequent than industrial chemicals in GHS category III. Acute toxicity was predictable (>92%) using a generic (Q)SAR ((Quantitative) Structure Activity Relationship) suggesting a narcotic MOA. Analysis of model prediction error suggests that 68...... a comprehensive database based on OECD's standardized measured ecotoxicological data and to evaluate if there is generally cause of greater concern with regards to pharmaceutical aquatic toxicological profiles relative to industrial chemicals. Comparisons were based upon aquatic ecotoxicity classification under...... the United Nations Global Harmonized System for classification and labeling of chemicals (GHS). Moreover, we statistically explored whether the predominant mode-of-action (MOA) for pharmaceuticals is narcosis. We found 275 pharmaceuticals with 569 acute aquatic effect data; 23 pharmaceuticals had chronic...

  6. CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods.

    Science.gov (United States)

    Zhang, Li; Ai, Haixin; Chen, Wen; Yin, Zimo; Hu, Huan; Zhu, Junfeng; Zhao, Jian; Zhao, Qi; Liu, Hongsheng

    2017-05-18

    Carcinogenicity refers to a highly toxic end point of certain chemicals, and has become an important issue in the drug development process. In this study, three novel ensemble classification models, namely Ensemble SVM, Ensemble RF, and Ensemble XGBoost, were developed to predict carcinogenicity of chemicals using seven types of molecular fingerprints and three machine learning methods based on a dataset containing 1003 diverse compounds with rat carcinogenicity. Among these three models, Ensemble XGBoost is found to be the best, giving an average accuracy of 70.1 ± 2.9%, sensitivity of 67.0 ± 5.0%, and specificity of 73.1 ± 4.4% in five-fold cross-validation and an accuracy of 70.0%, sensitivity of 65.2%, and specificity of 76.5% in external validation. In comparison with some recent methods, the ensemble models outperform some machine learning-based approaches and yield equal accuracy and higher specificity but lower sensitivity than rule-based expert systems. It is also found that the ensemble models could be further improved if more data were available. As an application, the ensemble models are employed to discover potential carcinogens in the DrugBank database. The results indicate that the proposed models are helpful in predicting the carcinogenicity of chemicals. A web server called CarcinoPred-EL has been built for these models ( http://ccsipb.lnu.edu.cn/toxicity/CarcinoPred-EL/ ).

  7. Application of bioelectrical impedance analysis in prediction of light kid carcass and muscle chemical composition.

    Science.gov (United States)

    Silva, S R; Afonso, J; Monteiro, A; Morais, R; Cabo, A; Batista, A C; Guedes, C M; Teixeira, A

    2018-06-01

    Carcass data were collected from 24 kids (average live weight of 12.5±5.5 kg; range 4.5 to 22.4 kg) of Jarmelista Portuguese native breed, to evaluate bioelectrical impedance analysis (BIA) as a technique for prediction of light kid carcass and muscle chemical composition. Resistance (Rs, Ω) and reactance (Xc, Ω), were measured in the cold carcasses with a single frequency bioelectrical impedance analyzer and, together with impedance (Z, Ω), two electrical volume measurements (VolA and VolB, cm2/Ω), carcass cold weight (CCW), carcass compactness and several carcass linear measurements were fitted as independent variables to predict carcass composition by stepwise regression analysis. The amount of variation explained by VolA and VolB only reached a significant level (Pcarcass fat weight (0.814⩽R 2⩽0.862; Pcarcass fat weight (combined with carcass length, CL; R 2=0.943; Pcarcass composition.

  8. Comparative analysis of pharmaceuticals versus industrial chemicals acute aquatic toxicity classification according to the United Nations classification system for chemicals. Assessment of the (Q)SAR predictability of pharmaceuticals acute aquatic toxicity and their predominant acute toxic mode-of-action

    DEFF Research Database (Denmark)

    Sanderson, Hans; Thomsen, Marianne

    2009-01-01

    data. Pharmaceuticals were found to be more frequent than industrial chemicals in GHS category III. Acute toxicity was predictable (>92%) using a generic (Q)SAR ((Quantitative) Structure Activity Relationship) suggesting a narcotic MOA. Analysis of model prediction error suggests that 68...

  9. Phosphoryl-rich flame-retardant ions (FRIONs): towards safer lithium-ion batteries.

    Science.gov (United States)

    Rectenwald, Michael F; Gaffen, Joshua R; Rheingold, Arnold L; Morgan, Alexander B; Protasiewicz, John D

    2014-04-14

    The functionalized catecholate, tetraethyl (2,3-dihydroxy-1,4-phenylene)bis(phosphonate) (H2 -DPC), has been used to prepare a series of lithium salts Li[B(DPC)(oxalato)], Li[B(DPC)2], Li[B(DPC)F2], and Li[P(DPC)3]. The phosphoryl-rich character of these anions was designed to impart flame-retardant properties for their use as potential flame-retardant ions (FRIONs), additives, or replacements for other lithium salts for safer lithium-ion batteries. The new materials were fully characterized, and the single-crystal structures of Li[B(DPC)(oxalato)] and Li[P(DPC)3] have been determined. Thermogravimetric analysis of the four lithium salts show that they are thermally stable up to around 200 °C. Pyrolysis combustion flow calorimetry reveals that these salts produce high char yields upon combustion. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Can phylogeny predict chemical diversity and potential medicinal activity of plants? A case study of amaryllidaceae

    Directory of Open Access Journals (Sweden)

    Rønsted Nina

    2012-09-01

    Full Text Available Abstract Background During evolution, plants and other organisms have developed a diversity of chemical defences, leading to the evolution of various groups of specialized metabolites selected for their endogenous biological function. A correlation between phylogeny and biosynthetic pathways could offer a predictive approach enabling more efficient selection of plants for the development of traditional medicine and lead discovery. However, this relationship has rarely been rigorously tested and the potential predictive power is consequently unknown. Results We produced a phylogenetic hypothesis for the medicinally important plant subfamily Amaryllidoideae (Amaryllidaceae based on parsimony and Bayesian analysis of nuclear, plastid, and mitochondrial DNA sequences of over 100 species. We tested if alkaloid diversity and activity in bioassays related to the central nervous system are significantly correlated with phylogeny and found evidence for a significant phylogenetic signal in these traits, although the effect is not strong. Conclusions Several genera are non-monophyletic emphasizing the importance of using phylogeny for interpretation of character distribution. Alkaloid diversity and in vitro inhibition of acetylcholinesterase (AChE and binding to the serotonin reuptake transporter (SERT are significantly correlated with phylogeny. This has implications for the use of phylogenies to interpret chemical evolution and biosynthetic pathways, to select candidate taxa for lead discovery, and to make recommendations for policies regarding traditional use and conservation priorities.

  11. Waste Issues Associated with the Safe Movement of Hazardous Chemicals

    International Nuclear Information System (INIS)

    Dare, J. H.; Cournoyer, M. E.

    2002-01-01

    Moving hazardous chemicals presents the risk of exposure for workers engaged in the activity and others that might be in the immediate area. Adverse affects are specific to the chemicals and can range from minor skin, eye, or mucous membrane irritation, to burns, respiratory distress, nervous system dysfunction, or even death. A case study is presented where in the interest of waste minimization; original shipping packaging was removed from a glass bottle of nitric acid, while moving corrosive liquid through a security protocol into a Radiological Control Area (RCA). During the transfer, the glass bottle broke. The resulting release of nitric acid possibly exposed 12 employees with one employee being admitted overnight at a hospital for observation. This is a clear example of administrative controls to reduce the generation of suspect radioactive waste being implemented at the expense of employee health. As a result of this event, material handling procedures that assure the safe movement of hazardous chemicals through a security protocol into a radiological control area were developed. Specifically, hazardous material must be transferred using original shipping containers and packaging. While this represents the potential to increase the generation of suspect radioactive waste in a radiological controlled area, arguments are presented that justify this change. Security protocols for accidental releases are also discussed. In summary, the 12th rule of ''Green Chemistry'' (Inherently Safer Chemistry for Accident Prevention) should be followed: the form of a substance used in a chemical process (Movement of Hazardous Chemicals) should be chosen to minimize the potential for chemical accidents, including releases

  12. Waste Issues Associated with the Safe Movement of Hazardous Chemicals

    Energy Technology Data Exchange (ETDEWEB)

    Dare, J. H.; Cournoyer, M. E.

    2002-02-26

    Moving hazardous chemicals presents the risk of exposure for workers engaged in the activity and others that might be in the immediate area. Adverse affects are specific to the chemicals and can range from minor skin, eye, or mucous membrane irritation, to burns, respiratory distress, nervous system dysfunction, or even death. A case study is presented where in the interest of waste minimization; original shipping packaging was removed from a glass bottle of nitric acid, while moving corrosive liquid through a security protocol into a Radiological Control Area (RCA). During the transfer, the glass bottle broke. The resulting release of nitric acid possibly exposed 12 employees with one employee being admitted overnight at a hospital for observation. This is a clear example of administrative controls to reduce the generation of suspect radioactive waste being implemented at the expense of employee health. As a result of this event, material handling procedures that assure the safe movement of hazardous chemicals through a security protocol into a radiological control area were developed. Specifically, hazardous material must be transferred using original shipping containers and packaging. While this represents the potential to increase the generation of suspect radioactive waste in a radiological controlled area, arguments are presented that justify this change. Security protocols for accidental releases are also discussed. In summary, the 12th rule of ''Green Chemistry'' (Inherently Safer Chemistry for Accident Prevention) should be followed: the form of a substance used in a chemical process (Movement of Hazardous Chemicals) should be chosen to minimize the potential for chemical accidents, including releases.

  13. Chemical Plants Remain Vulnerable to Terrorists: A Call to Action

    Science.gov (United States)

    Lippin, Tobi Mae; McQuiston, Thomas H.; Bradley-Bull, Kristin; Burns-Johnson, Toshiba; Cook, Linda; Gill, Michael L.; Howard, Donna; Seymour, Thomas A.; Stephens, Doug; Williams, Brian K.

    2006-01-01

    U.S. chemical plants currently have potentially catastrophic vulnerabilities as terrorist targets. The possible consequences of these vulnerabilities echo from the tragedies of the Bhopal incident in 1984 to the terrorist attacks on 11 September 2001 and, most recently, Hurricanes Katrina and Rita. Findings from a 2004 nationwide participatory research study of 125 local union leaders at sites with very large volumes of highly hazardous chemicals suggest that voluntary efforts to achieve chemical plant security are not succeeding. Study respondents reported that companies had only infrequently taken actions that are most effective in preventing or in preparing to respond to a terrorist threat. In addition, companies reportedly often failed to involve key stakeholders, including workers, local unions, and the surrounding communities, in these efforts. The environmental health community thus has an opportunity to play a key role in advocating for and supporting improvements in prevention of and preparation for terrorist attacks. Policy-level recommendations to redress chemical site vulnerabilities and the related ongoing threats to the nation’s security are as follows: a) specify detailed requirements for chemical site assessment and security; b) mandate audit inspections supported by significant penalties for cases of noncompliance; c) require progress toward achieving inherently safer processes, including the minimizing of storage of highly hazardous chemicals; d) examine and require additional effective actions in prevention, emergency preparedness, and response and remediation; e) mandate and fund the upgrading of emergency communication systems; and f) involve workers and community members in plan creation and equip and prepare them to prevent and respond effectively to an incident. PMID:16966080

  14. Fate of chemical warfare agents and toxic indutrial chemicals in landfills

    DEFF Research Database (Denmark)

    Bartelt-Hunt, D.L.; Barlaz, M.A.; Knappe, D.R.U.

    2006-01-01

    One component of preparedness for a chemical attack is planning for the disposal of contaminated debris. To assess the feasibility of contaminated debris disposal in municipal solid waste (MSW) landfills, the fate of selected chemical warfare agents (CWAs) and toxic industrial chemicals (TICs......], and two TICs [furan and carbon disulfide] were studied. The effects of both infiltration (climate) and contaminant biodegradability on fate predictions were assessed. Model results showed that hydrolysis and gas-phase advection were the principal fate pathways for CWAs and TICs, respectively. Apart from...... CX and the TICs, none of the investigated compounds was predicted to persist in a landfill for more than 5 years. Climate had little impact on CWA/TIC fate, and biodegradability was only important for compounds with long hydrolysis halflives. Monte Carlo simulations were performed to assess...

  15. Safety in numbers in Australia: more walkers and bicyclists, safer walking and bicycling.

    Science.gov (United States)

    Robinson, Dorothy L

    2005-04-01

    Overseas research shows that fatality and injury risks per cyclist and pedestrian are lower when there are more cyclists and pedestrians. Do Australian data follow the same exponential 'growth rule' where (Injuries)/(Amount of cycling) is proportional to ((Amount of cycling)-0.6)? Fatality and injury risks were compared using three datasets: 1) fatalities and amounts of cycling in Australian States in the 1980s; 2) fatality and injury rates over time in Western Australia as cycling levels increased; and 3) deaths, serious head injuries and other serious injuries to cyclists and pedestrians in Victoria, before and after the fall in cycling with the helmet law. In Australia, the risks of fatality and injury per cyclist are lower when cycling is more prevalent. Cycling was safest and most popular in the Australian Capital Territory (ACT), Queensland and Western Australia (WA). New South Wales residents cycled only 47% as much as residents of Queensland and WA, but had 53% more fatalities per kilometre, consistent with the growth rule prediction of 52% more for half as much cycling. Cycling also became safer in WA as more people cycled. Hospitalisation rates per 10,000 regular cyclists fell from 29 to 15, and reported deaths and serious injuries from 5.6 to 3.8 as numbers of regular cyclists increased. In Victoria, after the introduction of compulsory helmets, there was a 30% reduction in cycling and it was associated with a higher risk of death or serious injury per cyclist, outweighing any benefits of increased helmet wearing. As with overseas data, the exponential growth rule fits Australian data well. If cycling doubles, the risk per kilometre falls by about 34%; conversely, if cycling halves, the risk per kilometre will be about 52% higher. Policies that adversely influence the amount of cycling (for example, compulsory helmet legislation) should be reviewed.

  16. In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

    Science.gov (United States)

    Yang, Hongbin; Sun, Lixia; Li, Weihua; Liu, Guixia; Tang, Yun

    2018-02-01

    For a drug, safety is always the most important issue, including a variety of toxicities and adverse drug effects, which should be evaluated in preclinical and clinical trial phases. This review article at first simply introduced the computational methods used in prediction of chemical toxicity for drug design, including machine learning methods and structural alerts. Machine learning methods have been widely applied in qualitative classification and quantitative regression studies, while structural alerts can be regarded as a complementary tool for lead optimization. The emphasis of this article was put on the recent progress of predictive models built for various toxicities. Available databases and web servers were also provided. Though the methods and models are very helpful for drug design, there are still some challenges and limitations to be improved for drug safety assessment in the future.

  17. In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

    Directory of Open Access Journals (Sweden)

    Hongbin Yang

    2018-02-01

    Full Text Available During drug development, safety is always the most important issue, including a variety of toxicities and adverse drug effects, which should be evaluated in preclinical and clinical trial phases. This review article at first simply introduced the computational methods used in prediction of chemical toxicity for drug design, including machine learning methods and structural alerts. Machine learning methods have been widely applied in qualitative classification and quantitative regression studies, while structural alerts can be regarded as a complementary tool for lead optimization. The emphasis of this article was put on the recent progress of predictive models built for various toxicities. Available databases and web servers were also provided. Though the methods and models are very helpful for drug design, there are still some challenges and limitations to be improved for drug safety assessment in the future.

  18. In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts.

    Science.gov (United States)

    Yang, Hongbin; Sun, Lixia; Li, Weihua; Liu, Guixia; Tang, Yun

    2018-01-01

    During drug development, safety is always the most important issue, including a variety of toxicities and adverse drug effects, which should be evaluated in preclinical and clinical trial phases. This review article at first simply introduced the computational methods used in prediction of chemical toxicity for drug design, including machine learning methods and structural alerts. Machine learning methods have been widely applied in qualitative classification and quantitative regression studies, while structural alerts can be regarded as a complementary tool for lead optimization. The emphasis of this article was put on the recent progress of predictive models built for various toxicities. Available databases and web servers were also provided. Though the methods and models are very helpful for drug design, there are still some challenges and limitations to be improved for drug safety assessment in the future.

  19. Polarographic validation of chemical speciation models

    International Nuclear Information System (INIS)

    Duffield, J.R.; Jarratt, J.A.

    2001-01-01

    It is well established that the chemical speciation of an element in a given matrix, or system of matrices, is of fundamental importance in controlling the transport behaviour of the element. Therefore, to accurately understand and predict the transport of elements and compounds in the environment it is a requirement that both the identities and concentrations of trace element physico-chemical forms can be ascertained. These twin requirements present the analytical scientist with considerable challenges given the labile equilibria, the range of time scales (from nanoseconds to years) and the range of concentrations (ultra-trace to macro) that may be involved. As a result of this analytical variability, chemical equilibrium modelling has become recognised as an important predictive tool in chemical speciation analysis. However, this technique requires firm underpinning by the use of complementary experimental techniques for the validation of the predictions made. The work reported here has been undertaken with the primary aim of investigating possible methodologies that can be used for the validation of chemical speciation models. However, in approaching this aim, direct chemical speciation analyses have been made in their own right. Results will be reported and analysed for the iron(II)/iron(III)-citrate proton system (pH 2 to 10; total [Fe] = 3 mmol dm -3 ; total [citrate 3- ] 10 mmol dm -3 ) in which equilibrium constants have been determined using glass electrode potentiometry, speciation is predicted using the PHREEQE computer code, and validation of predictions is achieved by determination of iron complexation and redox state with associated concentrations. (authors)

  20. Predicting dermal penetration for ToxCast chemicals using in silico estimates for diffusion in combination with physiologically based pharmacokinetic (PBPK) modeling.

    Science.gov (United States)

    Predicting dermal penetration for ToxCast chemicals using in silico estimates for diffusion in combination with physiologically based pharmacokinetic (PBPK) modeling.Evans, M.V., Sawyer, M.E., Isaacs, K.K, and Wambaugh, J.With the development of efficient high-throughput (HT) in ...

  1. Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches.

    Science.gov (United States)

    de Morais E Silva, Luana; Alves, Mateus Feitosa; Scotti, Luciana; Lopes, Wilton Silva; Scotti, Marcus Tullius

    2018-05-30

    Persistent organic products are compounds used for various purposes, such as personal care products, surfactants, colorants, industrial additives, food, pesticides and pharmaceuticals. These substances are constantly introduced into the environment and many of these pollutants are difficult to degrade. Toxic compounds classified as MoA 1 (Mode of Action 1) are low toxicity compounds that comprise nonreactive chemicals. In silico methods such as Quantitative Structure-Activity Relationships (QSARs) have been used to develop important models for prediction in several areas of science, as well as aquatic toxicity studies. The aim of the present study was to build a QSAR model-based set of theoretical Volsurf molecular descriptors using the fish acute toxicity values of compounds defined as MoA 1 to identify the molecular properties related to this mechanism. The selected Partial Least Squares (PLS) results based on the values of cross-validation coefficients of determination (Q cv 2 ) show the following values: Q cv 2 = 0.793, coefficient of determination (R 2 ) = 0.823, explained variance in external prediction (Q ext 2 ) = 0.87. From the selected descriptors, not only the hydrophobicity is related to the toxicity as already mentioned in previously published studies but other physicochemical properties combined contribute to the activity of these compounds. The symmetric distribution of the hydrophobic moieties in the structure of the compounds as well as the shape, as branched chains, are important features that are related to the toxicity. This information from the model can be useful in predicting so as to minimize the toxicity of organic compounds. Copyright © 2018. Published by Elsevier Inc.

  2. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    Science.gov (United States)

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation.

  3. CERAPP: Collaborative estrogen receptor activity prediction project

    DEFF Research Database (Denmark)

    Mansouri, Kamel; Abdelaziz, Ahmed; Rybacka, Aleksandra

    2016-01-01

    ). Risk assessors need tools to prioritize chemicals for evaluation in costly in vivo tests, for instance, within the U.S. EPA Endocrine Disruptor Screening Program. oBjectives: We describe a large-scale modeling project called CERAPP (Collaborative Estrogen Receptor Activity Prediction Project...... States and Europe to predict ER activity of a common set of 32,464 chemical structures. Quantitative structure-activity relationship models and docking approaches were employed, mostly using a common training set of 1,677 chemical structures provided by the U.S. EPA, to build a total of 40 categorical......: Individual model scores ranged from 0.69 to 0.85, showing high prediction reliabilities. Out of the 32,464 chemicals, the consensus model predicted 4,001 chemicals (12.3%) as high priority actives and 6,742 potential actives (20.8%) to be considered for further testing. conclusion: This project demonstrated...

  4. Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling.

    Science.gov (United States)

    van Westen, Gerard J P; Bender, Andreas; Overington, John P

    2014-10-01

    Resistance to pesticides is an increasing problem in agriculture. Despite practices such as phased use and cycling of 'orthogonally resistant' agents, resistance remains a major risk to national and global food security. To combat this problem, there is a need for both new approaches for pesticide design, as well as for novel chemical entities themselves. As summarized in this opinion article, a technique termed 'proteochemometric modelling' (PCM), from the field of chemoinformatics, could aid in the quantification and prediction of resistance that acts via point mutations in the target proteins of an agent. The technique combines information from both the chemical and biological domain to generate bioactivity models across large numbers of ligands as well as protein targets. PCM has previously been validated in prospective, experimental work in the medicinal chemistry area, and it draws on the growing amount of bioactivity information available in the public domain. Here, two potential applications of proteochemometric modelling to agrochemical data are described, based on previously published examples from the medicinal chemistry literature.

  5. Safer disclosure of HIV serostatus for women living with HIV who experience or fear violence: a systematic review

    OpenAIRE

    Kennedy, Caitlin E; Haberlen, Sabina; Amin, Avni; Baggaley, Rachel; Narasimhan, Manjulaa

    2015-01-01

    Introduction: Supporting individuals as they disclose their HIV serostatus may lead to a variety of individual and public health benefits. However, many women living with HIV are hesitant to disclose their HIV status due to fear of negative outcomes such as violence, abandonment, relationship dissolution and stigma. Methods: We conducted a systematic review of studies evaluating interventions to facilitate safer disclosure of HIV status for women living with HIV who experience or fear violenc...

  6. Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log SW, log KOA, and log KOW with electron-correlation

    International Nuclear Information System (INIS)

    Chayawan; Vikas

    2015-01-01

    Highlights: • Aqueous solubility and partition coefficient are modelled using single-parameter. • Electron-correlation observed as a vital predictorof physico-chemical properties. • For octanol-air partition coefficient, energy and polarizability yield best models. • Dipole-moment is found to be worst single-descriptor for the properties analysed. - Abstract: Quantitative structure–property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties, namely, aqueous solubility (log S W ), octanol–water partition coefficient (log K OW ) and octanol–air partition coefficient (log K OA ) of polychloronaphthalenes (PCNs) including all the 75 chloronaphthalene congeners. The QSPR models are developed using molecular descriptors computed through quantum mechanical methods including ab-initio as well as advanced semi-empirical methods. The predictivity of the developed models is tested through state-of-the-art external validation procedures employing an external prediction set of compounds. To analyse the role of instantaneous interactions between electrons (the electron-correlation), the models are also compared with those developed using only the electron-correlation contribution of the quantum chemical descriptor. The electron-correlation contribution towards the chemical hardness and the LUMO energy are observed to be the best predictors for octanol–water partition coefficient, whereas for the octanol–air partition coefficient, the total electronic energy and electron-correlation energy are found to be reliable descriptors, in fact, even better than the polarisability. For aqueous solubility of PCNs, the absolute electronegativity is observed to be the best predictor. This work suggests that the electron-correlation contribution of a quantum-chemical descriptor can be used as a reliable indicator for physico-chemical properties, particularly the partition coefficients

  7. Numerical Simulations as Tool to Predict Chemical and Radiological Hazardous Diffusion in Case of Nonconventional Events

    Directory of Open Access Journals (Sweden)

    J.-F. Ciparisse

    2016-01-01

    Full Text Available CFD (Computational Fluid Dynamics simulations are widely used nowadays to predict the behaviour of fluids in pure research and in industrial applications. This approach makes it possible to get quantitatively meaningful results, often in good agreement with the experimental ones. The aim of this paper is to show how CFD calculations can help to understand the time evolution of two possible CBRNe (Chemical-Biological-Radiological-Nuclear-explosive events: (1 hazardous dust mobilization due to the interaction between a jet of air and a metallic powder in case of a LOVA (Loss Of Vacuum Accidents that is one of the possible accidents that can occur in experimental nuclear fusion plants; (2 toxic gas release in atmosphere. The scenario analysed in the paper has consequences similar to those expected in case of a release of dangerous substances (chemical or radioactive in enclosed or open environment during nonconventional events (like accidents or man-made or natural disasters.

  8. Bioaccumulation Potential Of Air Contaminants: Combining Biological Allometry, Chemical Equilibrium And Mass-Balances To Predict Accumulation Of Air Pollutants In Various Mammals

    Energy Technology Data Exchange (ETDEWEB)

    Veltman, Karin; McKone, Thomas E.; Huijbregts, Mark A.J.; Hendriks, A. Jan

    2009-03-01

    In the present study we develop and test a uniform model intended for single compartment analysis in the context of human and environmental risk assessment of airborne contaminants. The new aspects of the model are the integration of biological allometry with fugacity-based mass-balance theory to describe exchange of contaminants with air. The developed model is applicable to various mammalian species and a range of chemicals, while requiring few and typically well-known input parameters, such as the adult mass and composition of the species, and the octanol-water and air-water partition coefficient of the chemical. Accumulation of organic chemicals is typically considered to be a function of the chemical affinity forlipid components in tissues. Here, we use a generic description of chemical affinity for neutral and polar lipids and proteins to estimate blood-air partition coefficients (Kba) and tissue-air partition coefficients (Kta) for various mammals. This provides a more accurate prediction of blood-air partition coefficients, as proteins make up a large fraction of total blood components. The results show that 75percent of the modeled inhalation and exhalation rate constants are within a factor of 2 from independent empirical values for humans, rats and mice, and 87percent of the predicted blood-air partition coefficients are within a factor of 5 from empirical data. At steady-state, the bioaccumulation potential of air pollutants is shown to be mainly a function of the tissue-air partition coefficient and the biotransformation capacity of the species and depends weakly on the ventilation rate and the cardiac output of mammals.

  9. Effect-based tools for monitoring and predicting the ecotoxicological effects of chemicals in the aquatic environment.

    Science.gov (United States)

    Connon, Richard E; Geist, Juergen; Werner, Inge

    2012-01-01

    Ecotoxicology faces the challenge of assessing and predicting the effects of an increasing number of chemical stressors on aquatic species and ecosystems. Herein we review currently applied tools in ecological risk assessment, combining information on exposure with expected biological effects or environmental water quality standards; currently applied effect-based tools are presented based on whether exposure occurs in a controlled laboratory environment or in the field. With increasing ecological relevance the reproducibility, specificity and thus suitability for standardisation of methods tends to diminish. We discuss the use of biomarkers in ecotoxicology including ecotoxicogenomics-based endpoints, which are becoming increasingly important for the detection of sublethal effects. Carefully selected sets of biomarkers allow an assessment of exposure to and effects of toxic chemicals, as well as the health status of organisms and, when combined with chemical analysis, identification of toxicant(s). The promising concept of "adverse outcome pathways (AOP)" links mechanistic responses on the cellular level with whole organism, population, community and potentially ecosystem effects and services. For most toxic mechanisms, however, practical application of AOPs will require more information and the identification of key links between responses, as well as key indicators, at different levels of biological organization, ecosystem functioning and ecosystem services.

  10. Effect-Based Tools for Monitoring and Predicting the Ecotoxicological Effects of Chemicals in the Aquatic Environment

    Directory of Open Access Journals (Sweden)

    Richard E. Connon

    2012-09-01

    Full Text Available Ecotoxicology faces the challenge of assessing and predicting the effects of an increasing number of chemical stressors on aquatic species and ecosystems. Herein we review currently applied tools in ecological risk assessment, combining information on exposure with expected biological effects or environmental water quality standards; currently applied effect-based tools are presented based on whether exposure occurs in a controlled laboratory environment or in the field. With increasing ecological relevance the reproducibility, specificity and thus suitability for standardisation of methods tends to diminish. We discuss the use of biomarkers in ecotoxicology including ecotoxicogenomics-based endpoints, which are becoming increasingly important for the detection of sublethal effects. Carefully selected sets of biomarkers allow an assessment of exposure to and effects of toxic chemicals, as well as the health status of organisms and, when combined with chemical analysis, identification of toxicant(s. The promising concept of “adverse outcome pathways (AOP” links mechanistic responses on the cellular level with whole organism, population, community and potentially ecosystem effects and services. For most toxic mechanisms, however, practical application of AOPs will require more information and the identification of key links between responses, as well as key indicators, at different levels of biological organization, ecosystem functioning and ecosystem services.

  11. Biodegradation of selected offshore chemicals

    OpenAIRE

    Wennberg, Aina C.; Petersen, Karina

    2017-01-01

    A review of biodegradation data for specific oil field chemicals and chemical groups were performed in order to evaluate if the current categorisation of these were appropriate based on the biodegradation properties. Data were compiled from databases like ECHA and MITI and from the literature. For compounds with limited or inconclusive test data, biodegradation was also estimated by the BIOWIN models, and the EAWAG-BBD pathway prediction system was used to predict plausible biodegradation pat...

  12. Islamic State and Chemical Weapons

    Directory of Open Access Journals (Sweden)

    Lukáš Rafay

    2016-09-01

    Full Text Available The article deals with topic of Islamic State and chemical weapons. The issue is analysed in three dimensions: origin of used chemical weapons and possibility of independent production; known chemical attacks and tactical regularities in their execution; and traits of future chemical terrorist attacks. By providing a thorough examination of the problem, the article aims at predicting the future development of the group’s chemical program as well as describing any prospective chemical terrorist attacks in Europe

  13. Prediction of Effective Drug Combinations by Chemical Interaction, Protein Interaction and Target Enrichment of KEGG Pathways

    Directory of Open Access Journals (Sweden)

    Lei Chen

    2013-01-01

    Full Text Available Drug combinatorial therapy could be more effective in treating some complex diseases than single agents due to better efficacy and reduced side effects. Although some drug combinations are being used, their underlying molecular mechanisms are still poorly understood. Therefore, it is of great interest to deduce a novel drug combination by their molecular mechanisms in a robust and rigorous way. This paper attempts to predict effective drug combinations by a combined consideration of: (1 chemical interaction between drugs, (2 protein interactions between drugs’ targets, and (3 target enrichment of KEGG pathways. A benchmark dataset was constructed, consisting of 121 confirmed effective combinations and 605 random combinations. Each drug combination was represented by 465 features derived from the aforementioned three properties. Some feature selection techniques, including Minimum Redundancy Maximum Relevance and Incremental Feature Selection, were adopted to extract the key features. Random forest model was built with its performance evaluated by 5-fold cross-validation. As a result, 55 key features providing the best prediction result were selected. These important features may help to gain insights into the mechanisms of drug combinations, and the proposed prediction model could become a useful tool for screening possible drug combinations.

  14. Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 411. Double Tracks Plutonium Dispersion (Nellis), Nevada Test and Training Range, Nevada, Revision 0

    Energy Technology Data Exchange (ETDEWEB)

    Matthews, Patrick K. [Navarro-Intera, LLC (N-I), Las Vegas, NV (United States)

    2015-03-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions needed to achieve closure for Corrective Action Unit (CAU) 411, Double Tracks Plutonium Dispersion (Nellis). CAU 411 is located on the Nevada Test and Training Range and consists of a single corrective action site (CAS), NAFR-23-01, Pu Contaminated Soil. There is sufficient information and historical documentation from previous investigations and the 1996 interim corrective action to recommend closure of CAU 411 using the SAFER process. Based on existing data, the presumed corrective action for CAU 411 is clean closure. However, additional data will be obtained during a field investigation to document and verify the adequacy of existing information, and to determine whether the CAU 411 closure objectives have been achieved. This SAFER Plan provides the methodology to gather the necessary information for closing the CAU. The results of the field investigation will be presented in a closure report that will be prepared and submitted to the Nevada Division of Environmental Protection (NDEP) for review and approval. The site will be investigated based on the data quality objectives (DQOs) developed on November 20, 2014, by representatives of NDEP, the U.S. Air Force (USAF), and the U.S. Department of Energy (DOE), National Nuclear Security Administration Nevada Field Office. The DQO process was used to identify and define the type, amount, and quality of data needed to determine whether CAU 411 closure objectives have been achieved. The following text summarizes the SAFER activities that will support the closure of CAU 411; Collect environmental samples from designated target populations to confirm or disprove the presence of contaminants of concern (COCs) as necessary to supplement existing information; If COCs are no longer present, establish clean closure as the corrective action; If COCs are present, the extent of contamination will be defined and further corrective actions

  15. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Vinicius M. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Muratov, Eugene [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Laboratory of Theoretical Chemistry, A.V. Bogatsky Physical–Chemical Institute NAS of Ukraine, Odessa 65080 (Ukraine); Fourches, Denis [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States); Strickland, Judy; Kleinstreuer, Nicole [ILS/Contractor supporting the NTP Interagency Center for the Evaluation of Alternative Toxicological Methods (NICEATM), P.O. Box 13501, Research Triangle Park, NC 27709 (United States); Andrade, Carolina H. [Laboratory of Molecular Modeling and Design, Faculty of Pharmacy, Federal University of Goiás, Goiânia, GO 74605-220 (Brazil); Tropsha, Alexander, E-mail: alex_tropsha@unc.edu [Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599 (United States)

    2015-04-15

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R{sup 2} = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q{sup 2}{sub ext} = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin

  16. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    International Nuclear Information System (INIS)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R 2 = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q 2 ext = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. - Highlights: • It was compiled the largest publicly-available skin permeability dataset. • Predictive QSAR models were developed for skin permeability. • No concordance between skin sensitization and

  17. The calculation of proton chemical shifts in hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Abraham, Raymond J [Liverpool Univ. (United Kingdom). Dept. of Chemistry

    1994-12-31

    Novel extension of the CHARGE3 semi-empirical calculation of the partial atomic charges in molecules are described which allow the accurate calculation of the proton chemical shifts of a variety of acyclic alkanes. This simple scheme predicts the proton chemical shifts of all the simple alkanes, cyclohexane and methyl cyclohexanes, norbornane, trans-decalin and trans perhydrophenanthrene, comprising a range of chemical shifts from 0.3 to 2.2 {delta} with the known substituent chemical shifts of other functional groups this could allow the general prediction of proton chemical shifts in a simple and useful format. (author) 13 refs., 2 figs.

  18. Reliability of steam-turbine rotors. Task 1. Lifetime prediction analysis system. Final report

    International Nuclear Information System (INIS)

    Nair, P.K.; Pennick, H.G.; Peters, J.E.; Wells, C.H.

    1982-12-01

    Task 1 of RP 502, Reliability of Steam Turbine Rotors, resulted in the development of a computerized lifetime prediction analysis system (STRAP) for the automatic evaluation of rotor integrity based upon the results of a boresonic examination of near-bore defects. Concurrently an advanced boresonic examination system (TREES), designed to acquire data automatically for lifetime analysis, was developed and delivered to the maintenance shop of a major utility. This system and a semi-automated, state-of-the-art system (BUCS) were evaluated on two retired rotors as part of the Task 2 effort. A modified nonproprietary version of STRAP, called SAFER, is now available for rotor lifetime prediction analysis. STRAP and SAFER share a common fracture analysis postprocessor for rapid evaluation of either conventional boresonic amplitude data or TREES cell data. The final version of this postprocessor contains general stress intensity correlations for elliptical cracks in a radial stress gradient and provision for elastic-plastic instability of the ligament between an imbedded crack and the bore surface. Both linear elastic and ligament rupture models were developed for rapid analysis of linkup within three-dimensional clusters of defects. Bore stress-rupture criteria are included, but a creep-fatigue crack growth data base is not available. Physical and mechanical properties of air-melt 1CrMoV forgings are built into the program; however, only bounding values of fracture toughness versus temperature are available. Owing to the lack of data regarding the probability of flaw detection for the boresonic systems and of quantitative verification of the flaw linkup analysis, automatic evlauation of boresonic results is not recommended, and the lifetime prediction system is currently restricted to conservative, deterministic analysis of specified flaw geometries

  19. Predicting Vapour Pressures of Organic Compounds from Their Chemical Structure for Classification According to the VOCDirective and Risk Assessment in General

    Directory of Open Access Journals (Sweden)

    Frands Nielsen

    2001-03-01

    Full Text Available The use of organic compounds in the European Union will in the future be regulated in accordance with the Council Directive 1999/13/EC of 11 March 1999 [1]. In this directive, any organic compound is considered to be a volatile organic compound (VOC if it has a vapour pressure of 10 Pa or more at 20oC, or has a corresponding volatility under the particular condition of use. Introduction of such a limit will sometimes create problems, because vapour pressures cannot be determined with an infinite accuracy. Published data on vapour pressures for a true VOC will sometimes be found to be below 10 Pa and vice versa. When the same limit was introduced in the USA, a considerable amount of time and money were spent in vain on comparing incommensurable data [2]. In this paper, a model is presented for prediction of the vapour pressures of VOCs at 20oC from their chemical (UNIFAC structure. The model is implemented in a computer program, named P_PREDICT, which has larger prediction power close to 10 Pa at 20oC than the other models tested. The main advantage of the model, however, is that no experimental data, which will introduce uncertainty in the predictions, is needed. Classification using P_PREDICT, which only predicts one value for a given UNIFAC structure, is proposed. Organic compounds, which can be described by the UNIFAC groups in the present version of P_PREDICT, therefore, can be classified unambiguously as either VOCs or non-VOCs. Most people, including the present authors, feel uneasy about prioritising precision above accuracy. Modelling vapour pressures, however, could save a lot of money and the errors introduced are not large enough to have any substantial adverse effects for neither human beings nor the environment. A method for calculating vapour pressures at other temperatures than 20oC is tested with a dubious result. This method is used for EU risk assessment of new and existing chemicals.

  20. Multi-target QSPR modeling for simultaneous prediction of multiple gas-phase kinetic rate constants of diverse chemicals

    Science.gov (United States)

    Basant, Nikita; Gupta, Shikha

    2018-03-01

    The reactions of molecular ozone (O3), hydroxyl (•OH) and nitrate (NO3) radicals are among the major pathways of removal of volatile organic compounds (VOCs) in the atmospheric environment. The gas-phase kinetic rate constants (kO3, kOH, kNO3) are thus, important in assessing the ultimate fate and exposure risk of atmospheric VOCs. Experimental data for rate constants are not available for many emerging VOCs and the computational methods reported so far address a single target modeling only. In this study, we have developed a multi-target (mt) QSPR model for simultaneous prediction of multiple kinetic rate constants (kO3, kOH, kNO3) of diverse organic chemicals considering an experimental data set of VOCs for which values of all the three rate constants are available. The mt-QSPR model identified and used five descriptors related to the molecular size, degree of saturation and electron density in a molecule, which were mechanistically interpretable. These descriptors successfully predicted three rate constants simultaneously. The model yielded high correlations (R2 = 0.874-0.924) between the experimental and simultaneously predicted endpoint rate constant (kO3, kOH, kNO3) values in test arrays for all the three systems. The model also passed all the stringent statistical validation tests for external predictivity. The proposed multi-target QSPR model can be successfully used for predicting reactivity of new VOCs simultaneously for their exposure risk assessment.

  1. Evaluation of energy digestibility and prediction of digestible and metabolizable energy from chemical composition of different cottonseed meal sources fed to growing pigs.

    Science.gov (United States)

    Li, J T; Li, D F; Zang, J J; Yang, W J; Zhang, W J; Zhang, L Y

    2012-10-01

    The present experiment was conducted to determine the digestible energy (DE), metabolizable energy (ME) content, and the apparent total tract digestibility (ATTD) of energy in growing pigs fed diets containing one of ten cottonseed meals (CSM) collected from different provinces of China and to develop in vitro prediction equations for DE and ME content from chemical composition of the CSM samples. Twelve growing barrows with an initial body weight of 35.2±1.7 kg were allotted to two 6×6 Latin square designs, with six barrows and six periods and six diets for each. A corn-dehulled soybean meal diet was used as the basal diet, and the other ten diets were formulated with corn, dehulled soybean meal and 19.20% CSM. The DE, ME and ATTD of gross energy among different CSM sources varied largely and ranged from 1,856 to 2,730 kcal/kg dry matter (DM), 1,778 to 2,534 kcal/kg DM, and 42.08 to 60.47%, respectively. Several chemical parameters were identified to predict the DE and ME values of CSM, and the accuracy of prediction models were also tested. The best fit equations were: DE, kcal/kg DM = 670.14+31.12 CP+659.15 EE with R(2) = 0.82, RSD = 172.02, penergy varied substantially among different CSM sources, and that some prediction equations can be applied to predict DE and ME in CSM with an acceptable accuracy.

  2. Bayesian molecular design with a chemical language model

    Science.gov (United States)

    Ikebata, Hisaki; Hongo, Kenta; Isomura, Tetsu; Maezono, Ryo; Yoshida, Ryo

    2017-04-01

    The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techniques. The method involves two different types of prediction; the forward and backward predictions. The objective of the forward prediction is to create a set of machine learning models on various properties of a given molecule. Inverting the trained forward models through Bayes' law, we derive a posterior distribution for the backward prediction, which is conditioned by a desired property requirement. Exploring high-probability regions of the posterior with a sequential Monte Carlo technique, molecules that exhibit the desired properties can computationally be created. One major difficulty in the computational creation of molecules is the exclusion of the occurrence of chemically unfavorable structures. To circumvent this issue, we derive a chemical language model that acquires commonly occurring patterns of chemical fragments through natural language processing of ASCII strings of existing compounds, which follow the SMILES chemical language notation. In the backward prediction, the trained language model is used to refine chemical strings such that the properties of the resulting structures fall within the desired property region while chemically unfavorable structures are successfully removed. The present method is demonstrated through the design of small organic molecules with the property requirements on HOMO-LUMO gap and internal energy. The R package iqspr is available at the CRAN repository.

  3. Protein structure refinement using a quantum mechanics-based chemical shielding predictor

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Jensen, Jan Halborg

    2017-01-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor...... of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic...

  4. Predicting dermal absorption of gas-phase chemicals: transient model development, evaluation, and application

    DEFF Research Database (Denmark)

    Gong, M.; Zhang, Y.; Weschler, Charles J.

    2014-01-01

    A transient model is developed to predict dermal absorption of gas-phase chemicals via direct air-to-skin-to-blood transport under non-steady-state conditions. It differs from published models in that it considers convective mass-transfer resistance in the boundary layer of air adjacent to the skin....... Results calculated with this transient model are in good agreement with the limited experimental results that are available for comparison. The sensitivity of the modeled estimates to key parameters is examined. The model is then used to estimate air-to-skin-to-blood absorption of six phthalate esters...... and less absorbed into blood than would a steady-state model. In the 7-day scenario, results calculated by the transient and steady-state models converge over a time period that varies between 3 and 4days for all but the largest phthalate (DEHP). Dermal intake is comparable to or larger than inhalation...

  5. Fifty-Year Trends in the Chemical Industry: What Do They Mean for Chemical Education?

    Science.gov (United States)

    Tolman, Chadwick A.; Parshall, George W.

    1999-01-01

    Describes major changes that have occurred in the chemical industry over the last 50 years including trends in the development of products and processes, changes in chemical manufacturing, the globalization of business, and modifications of research laboratory practices. Discusses implications for chemistry education and predictions for future…

  6. PROXIMAL: a method for Prediction of Xenobiotic Metabolism.

    Science.gov (United States)

    Yousofshahi, Mona; Manteiga, Sara; Wu, Charmian; Lee, Kyongbum; Hassoun, Soha

    2015-12-22

    Contamination of the environment with bioactive chemicals has emerged as a potential public health risk. These substances that may cause distress or disease in humans can be found in air, water and food supplies. An open question is whether these chemicals transform into potentially more active or toxic derivatives via xenobiotic metabolizing enzymes expressed in the body. We present a new prediction tool, which we call PROXIMAL (Prediction of Xenobiotic Metabolism) for identifying possible transformation products of xenobiotic chemicals in the liver. Using reaction data from DrugBank and KEGG, PROXIMAL builds look-up tables that catalog the sites and types of structural modifications performed by Phase I and Phase II enzymes. Given a compound of interest, PROXIMAL searches for substructures that match the sites cataloged in the look-up tables, applies the corresponding modifications to generate a panel of possible transformation products, and ranks the products based on the activity and abundance of the enzymes involved. PROXIMAL generates transformations that are specific for the chemical of interest by analyzing the chemical's substructures. We evaluate the accuracy of PROXIMAL's predictions through case studies on two environmental chemicals with suspected endocrine disrupting activity, bisphenol A (BPA) and 4-chlorobiphenyl (PCB3). Comparisons with published reports confirm 5 out of 7 and 17 out of 26 of the predicted derivatives for BPA and PCB3, respectively. We also compare biotransformation predictions generated by PROXIMAL with those generated by METEOR and Metaprint2D-react, two other prediction tools. PROXIMAL can predict transformations of chemicals that contain substructures recognizable by human liver enzymes. It also has the ability to rank the predicted metabolites based on the activity and abundance of enzymes involved in xenobiotic transformation.

  7. Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy.

    Science.gov (United States)

    Alherz, Abdulaziz; Lim, Chern-Hooi; Hynes, James T; Musgrave, Charles B

    2018-01-25

    We propose a method to approximate the kinetic properties of hydride donor species by relating the nucleophilicity (N) of a hydride to the activation free energy ΔG ⧧ of its corresponding hydride transfer reaction. N is a kinetic parameter related to the hydride transfer rate constant that quantifies a nucleophilic hydridic species' tendency to donate. Our method estimates N using quantum chemical calculations to compute ΔG ⧧ for hydride transfers from hydride donors to CO 2 in solution. A linear correlation for each class of hydrides is then established between experimentally determined N values and the computationally predicted ΔG ⧧ ; this relationship can then be used to predict nucleophilicity for different hydride donors within each class. This approach is employed to determine N for four different classes of hydride donors: two organic (carbon-based and benzimidazole-based) and two inorganic (boron and silicon) hydride classes. We argue that silicon and boron hydrides are driven by the formation of the more stable Si-O or B-O bond. In contrast, the carbon-based hydrides considered herein are driven by the stability acquired upon rearomatization, a feature making these species of particular interest, because they both exhibit catalytic behavior and can be recycled.

  8. Consensus models to predict endocrine disruption for all ...

    Science.gov (United States)

    Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been tested for their ability to disrupt the endocrine system, in particular, their ability to interact with the estrogen receptor. EPA needs tools to prioritize thousands of chemicals, for instance in the Endocrine Disruptor Screening Program (EDSP). Collaborative Estrogen Receptor Activity Prediction Project (CERAPP) was intended to be a demonstration of the use of predictive computational models on HTS data including ToxCast and Tox21 assays to prioritize a large chemical universe of 32464 unique structures for one specific molecular target – the estrogen receptor. CERAPP combined multiple computational models for prediction of estrogen receptor activity, and used the predicted results to build a unique consensus model. Models were developed in collaboration between 17 groups in the U.S. and Europe and applied to predict the common set of chemicals. Structure-based techniques such as docking and several QSAR modeling approaches were employed, mostly using a common training set of 1677 compounds provided by U.S. EPA, to build a total of 42 classification models and 8 regression models for binding, agonist and antagonist activity. All predictions were evaluated on ToxCast data and on an exte

  9. Using sequence-specific chemical and structural properties of DNA to predict transcription factor binding sites.

    Directory of Open Access Journals (Sweden)

    Amy L Bauer

    2010-11-01

    Full Text Available An important step in understanding gene regulation is to identify the DNA binding sites recognized by each transcription factor (TF. Conventional approaches to prediction of TF binding sites involve the definition of consensus sequences or position-specific weight matrices and rely on statistical analysis of DNA sequences of known binding sites. Here, we present a method called SiteSleuth in which DNA structure prediction, computational chemistry, and machine learning are applied to develop models for TF binding sites. In this approach, binary classifiers are trained to discriminate between true and false binding sites based on the sequence-specific chemical and structural features of DNA. These features are determined via molecular dynamics calculations in which we consider each base in different local neighborhoods. For each of 54 TFs in Escherichia coli, for which at least five DNA binding sites are documented in RegulonDB, the TF binding sites and portions of the non-coding genome sequence are mapped to feature vectors and used in training. According to cross-validation analysis and a comparison of computational predictions against ChIP-chip data available for the TF Fis, SiteSleuth outperforms three conventional approaches: Match, MATRIX SEARCH, and the method of Berg and von Hippel. SiteSleuth also outperforms QPMEME, a method similar to SiteSleuth in that it involves a learning algorithm. The main advantage of SiteSleuth is a lower false positive rate.

  10. Rechargeable nickel-3D zinc batteries: An energy-dense, safer alternative to lithium-ion.

    Science.gov (United States)

    Parker, Joseph F; Chervin, Christopher N; Pala, Irina R; Machler, Meinrad; Burz, Michael F; Long, Jeffrey W; Rolison, Debra R

    2017-04-28

    The next generation of high-performance batteries should include alternative chemistries that are inherently safer to operate than nonaqueous lithium-based batteries. Aqueous zinc-based batteries can answer that challenge because monolithic zinc sponge anodes can be cycled in nickel-zinc alkaline cells hundreds to thousands of times without undergoing passivation or macroscale dendrite formation. We demonstrate that the three-dimensional (3D) zinc form-factor elevates the performance of nickel-zinc alkaline cells in three fields of use: (i) >90% theoretical depth of discharge (DOD Zn ) in primary (single-use) cells, (ii) >100 high-rate cycles at 40% DOD Zn at lithium-ion-commensurate specific energy, and (iii) the tens of thousands of power-demanding duty cycles required for start-stop microhybrid vehicles. Copyright © 2017, American Association for the Advancement of Science.

  11. Investigation of Evaluation method of chemical runaway reaction

    International Nuclear Information System (INIS)

    Sato, Yoshihiko; Sasaya, Shinji; Kurakata, Koichiro; Nojiri, Ichiro

    2002-02-01

    Safety study 'Study of evaluation of abnormal occurrence for chemical substances in the nuclear fuel facilities' will be carried out from 2001 to 2005. In this study, the prediction of thermal hazards of chemical substances will be investigated and prepared. The hazard prediction method of chemical substances will be constructed from these results. Therefore, the hazard prediction methods applied in the chemical engineering in which the chemical substances with the hazard of fire and explosion were often treated were investigated. CHETAH (The ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation) developed by ASTM (American Society for Testing and Materials) and TSS (Thermal Safety Software) developed by CISP (ChemInform St. Petersburg) were introduced and the fire and explosion hazards of chemical substances and reactions in the reprocessing process were evaluated. From these evaluated results, CHETAH could almost estimate the heat of reaction at 10% accuracy. It was supposed that CHETAH was useful as a screening for the hazards of fire and explosion of the new chemical substances and so on. TSS could calculate the reaction rate and the reaction behavior from the data measured by the various calorimeters rapidly. It was supposed that TSS was useful as an evaluation method for the hazards of fire and explosion of the new chemical reactions and so on. (author)

  12. Women's household decision-making autonomy and safer sex negotiation in Nigeria: An analysis of the Nigeria Demographic and Health Survey.

    Science.gov (United States)

    Sano, Yujiro; Sedziafa, Alice P; Vercillo, Siera; Antabe, Roger; Luginaah, Isaac

    2018-02-01

    Although married women's safer sex negotiation with their husbands is critical in reducing new HIV infections in Nigeria, its linkage to women's household decision-making autonomy is less explored in Nigeria. Drawing data from the 2013 Nigeria Demographic and Health Survey and using the logistic regression technique, we examined the associations between women's household decision-making autonomy and two indicators of the ability to engage in safer sex including whether married women 1) can refuse sex and 2) ask for condom use during sexual intercourse with husbands. Findings indicate that 64% and 41% of married women can refuse sex and ask for condom use, respectively. While the impact of women's household decision-making autonomy on the ability to refuse sex remained statistically significant after controlling for theoretically relevant variables (OR = 1.15; p < 0.001), its impact on the ability to ask for condom use became weakly significant once socioeconomic variables were controlled (OR = 1.03; p < 0.1). Based on these results, we have two suggestions. First, it may be important that marital-based policies and counselling promote environments in which married women can establish equal power relations with their husbands. Second, it is also important to eliminate structural barriers that hinder married women's economic opportunities in Nigeria.

  13. Filling high aspect ratio trenches by superconformal chemical vapor deposition: Predictive modeling and experiment

    Science.gov (United States)

    Wang, Wenjiao B.; Abelson, John R.

    2014-11-01

    Complete filling of a deep recessed structure with a second material is a challenge in many areas of nanotechnology fabrication. A newly discovered superconformal coating method, applicable in chemical vapor deposition systems that utilize a precursor in combination with a co-reactant, can solve this problem. However, filling is a dynamic process in which the trench progressively narrows and the aspect ratio (AR) increases. This reduces species diffusion within the trench and may drive the component partial pressures out of the regime for superconformal coating. We therefore derive two theoretical models that can predict the possibility for filling. First, we recast the diffusion-reaction equation for the case of a sidewall with variable taper angle. This affords a definition of effective AR, which is larger than the nominal AR due to the reduced species transport. We then derive the coating profile, both for superconformal and for conformal coating. The critical (most difficult) step in the filling process occurs when the sidewalls merge at the bottom of the trench to form the V shape. Experimentally, for the Mg(DMADB)2/H2O system and a starting AR = 9, this model predicts that complete filling will not be possible, whereas experimentally we do obtain complete filling. We then hypothesize that glancing-angle, long-range transport of species may be responsible for the better than predicted filling. To account for the variable range of species transport, we construct a ballistic transport model. This incorporates the incident flux from outside the structure, cosine law re-emission from surfaces, and line-of-sight transport between internal surfaces. We cast the transport probability between all positions within the trench into a matrix that represents the redistribution of flux after one cycle of collisions. Matrix manipulation then affords a computationally efficient means to determine the steady-state flux distribution and growth rate for a given taper angle. The

  14. Right there all along. Latest IOM report lays out how to deliver safer, more effective care by using existing strategies, technology.

    Science.gov (United States)

    McKinney, Maureen

    2012-09-10

    Want to make healthcare safer and more cost-effective? You already have the necessary tools, a new IOM report says. "To Err is Human made visible the tremendous problem we had with medical errors, but back then very few systems had this kind of data infrastructure," says Paul Tang, of the Palo Alto (Calif.) Medical Foundation. said. "We're in a much different spot now."

  15. Liposuction-assisted four pedicle-based breast reduction (LAFPBR): A new safer technique of breast reduction for elderly patients.

    Science.gov (United States)

    La Padula, Simone; Hersant, Barbara; Noel, Warren; Meningaud, Jean Paul

    2018-05-01

    As older people increasingly care for their body image and remain active longer, the demand for reduction mammaplasty is increasing in this population. Only a few studies of reduction mammaplasty have specifically focussed on the outcomes in elderly women. We developed a new breast reduction technique: the Liposuction-Assisted Four Pedicle-Based Breast Reduction (LAFPBR) that is especially indicated for elderly patients. The aim of this paper was to describe the LAFPBR technique and to determine whether it could be considered a safer option for elderly patients compared to the superomedial pedicle (SMP) technique. A retrospective study included sixty-two women aged 60 years and over who underwent bilateral breast reduction mammaplasty. Thirty-one patients underwent LAFPBR and 31 patients were operated using the SMP technique. Complications and patient satisfaction in both groups were analysed. Patient satisfaction was measured using a validated questionnaire: the client satisfaction questionnaire 8 (CSQ-8). The LAFPBR technique required less operating time, and avoided significant blood loss. Six minor complications were observed in SMP patients. No LAFPBR women developed a procedure-related complication. Patient satisfaction was high with a mean score of 29.65 in LAFPBR patients and 28.68 in SMP patients. The LAFPBR is an easy procedure that appears safer than SMP and results in a high satisfaction rate in elderly women. Copyright © 2018 British Association of Plastic, Reconstructive and Aesthetic Surgeons. Published by Elsevier Ltd. All rights reserved.

  16. Predicting Chemical Toxicity from Proteomics and Computational Chemistry

    Science.gov (United States)

    2008-07-30

    perfluorooctanoic acid , perfluorodecanoic acid , clofibrate , and diethylhexyl phthalate) show that the leading eigenvalue of the D/D matrix derived from embedded... clofibrate , and DEHP, show that this approach clusters the first three highly-fluorinated and mechanistically similar chemicals together, while

  17. Passivity-based model predictive control for mobile vehicle motion planning

    CERN Document Server

    Tahirovic, Adnan

    2013-01-01

    Passivity-based Model Predictive Control for Mobile Vehicle Navigation represents a complete theoretical approach to the adoption of passivity-based model predictive control (MPC) for autonomous vehicle navigation in both indoor and outdoor environments. The brief also introduces analysis of the worst-case scenario that might occur during the task execution. Some of the questions answered in the text include: • how to use an MPC optimization framework for the mobile vehicle navigation approach; • how to guarantee safe task completion even in complex environments including obstacle avoidance and sideslip and rollover avoidance; and  • what to expect in the worst-case scenario in which the roughness of the terrain leads the algorithm to generate the longest possible path to the goal. The passivity-based MPC approach provides a framework in which a wide range of complex vehicles can be accommodated to obtain a safer and more realizable tool during the path-planning stage. During task execution, the optimi...

  18. Computational Approaches to Chemical Hazard Assessment

    Science.gov (United States)

    Luechtefeld, Thomas; Hartung, Thomas

    2018-01-01

    Summary Computational prediction of toxicity has reached new heights as a result of decades of growth in the magnitude and diversity of biological data. Public packages for statistics and machine learning make model creation faster. New theory in machine learning and cheminformatics enables integration of chemical structure, toxicogenomics, simulated and physical data in the prediction of chemical health hazards, and other toxicological information. Our earlier publications have characterized a toxicological dataset of unprecedented scale resulting from the European REACH legislation (Registration Evaluation Authorisation and Restriction of Chemicals). These publications dove into potential use cases for regulatory data and some models for exploiting this data. This article analyzes the options for the identification and categorization of chemicals, moves on to the derivation of descriptive features for chemicals, discusses different kinds of targets modeled in computational toxicology, and ends with a high-level perspective of the algorithms used to create computational toxicology models. PMID:29101769

  19. Evaluating Safer Conception Options for HIV-Serodiscordant Couples (HIV-Infected Female/HIV-Uninfected Male: A Closer Look at Vaginal Insemination

    Directory of Open Access Journals (Sweden)

    Okeoma Mmeje

    2012-01-01

    Full Text Available HIV serodiscordant couples represent at least half of all HIV-affected couples worldwide. Many of these couples have childbearing desires. Safer methods of conception may allow for pregnancy while minimizing the risk of sexual transmission of HIV. In serodiscordant partnerships with an HIV-infected female and HIV-uninfected male, vaginal insemination of a partner's semen during the fertile period coupled with 100% condom use may be the safest method of conception.

  20. The PROSECCO server for chemical shift predictions in ordered and disordered proteins.

    Science.gov (United States)

    Sanz-Hernández, Máximo; De Simone, Alfonso

    2017-11-01

    The chemical shifts measured in solution-state and solid-state nuclear magnetic resonance (NMR) are powerful probes of the structure and dynamics of protein molecules. The exploitation of chemical shifts requires methods to correlate these data with the protein structures and sequences. We present here an approach to calculate accurate chemical shifts in both ordered and disordered proteins using exclusively the information contained in their sequences. Our sequence-based approach, protein sequences and chemical shift correlations (PROSECCO), achieves the accuracy of the most advanced structure-based methods in the characterization of chemical shifts of folded proteins and improves the state of the art in the study of disordered proteins. Our analyses revealed fundamental insights on the structural information carried by NMR chemical shifts of structured and unstructured protein states.

  1. Emerging approaches in predictive toxicology.

    Science.gov (United States)

    Zhang, Luoping; McHale, Cliona M; Greene, Nigel; Snyder, Ronald D; Rich, Ivan N; Aardema, Marilyn J; Roy, Shambhu; Pfuhler, Stefan; Venkatactahalam, Sundaresan

    2014-12-01

    Predictive toxicology plays an important role in the assessment of toxicity of chemicals and the drug development process. While there are several well-established in vitro and in vivo assays that are suitable for predictive toxicology, recent advances in high-throughput analytical technologies and model systems are expected to have a major impact on the field of predictive toxicology. This commentary provides an overview of the state of the current science and a brief discussion on future perspectives for the field of predictive toxicology for human toxicity. Computational models for predictive toxicology, needs for further refinement and obstacles to expand computational models to include additional classes of chemical compounds are highlighted. Functional and comparative genomics approaches in predictive toxicology are discussed with an emphasis on successful utilization of recently developed model systems for high-throughput analysis. The advantages of three-dimensional model systems and stem cells and their use in predictive toxicology testing are also described. © 2014 Wiley Periodicals, Inc.

  2. ReactionPredictor: prediction of complex chemical reactions at the mechanistic level using machine learning.

    Science.gov (United States)

    Kayala, Matthew A; Baldi, Pierre

    2012-10-22

    Proposing reasonable mechanisms and predicting the course of chemical reactions is important to the practice of organic chemistry. Approaches to reaction prediction have historically used obfuscating representations and manually encoded patterns or rules. Here we present ReactionPredictor, a machine learning approach to reaction prediction that models elementary, mechanistic reactions as interactions between approximate molecular orbitals (MOs). A training data set of productive reactions known to occur at reasonable rates and yields and verified by inclusion in the literature or textbooks is derived from an existing rule-based system and expanded upon with manual curation from graduate level textbooks. Using this training data set of complex polar, hypervalent, radical, and pericyclic reactions, a two-stage machine learning prediction framework is trained and validated. In the first stage, filtering models trained at the level of individual MOs are used to reduce the space of possible reactions to consider. In the second stage, ranking models over the filtered space of possible reactions are used to order the reactions such that the productive reactions are the top ranked. The resulting model, ReactionPredictor, perfectly ranks polar reactions 78.1% of the time and recovers all productive reactions 95.7% of the time when allowing for small numbers of errors. Pericyclic and radical reactions are perfectly ranked 85.8% and 77.0% of the time, respectively, rising to >93% recovery for both reaction types with a small number of allowed errors. Decisions about which of the polar, pericyclic, or radical reaction type ranking models to use can be made with >99% accuracy. Finally, for multistep reaction pathways, we implement the first mechanistic pathway predictor using constrained tree-search to discover a set of reasonable mechanistic steps from given reactants to given products. Webserver implementations of both the single step and pathway versions of Reaction

  3. Characterization and Prediction of Chemical Functions and Weight Fractions in Consumer Products

    Science.gov (United States)

    Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose fil...

  4. Toxic release consequence analysis tool (TORCAT) for inherently safer design plant

    International Nuclear Information System (INIS)

    Shariff, Azmi Mohd; Zaini, Dzulkarnain

    2010-01-01

    Many major accidents due to toxic release in the past have caused many fatalities such as the tragedy of MIC release in Bhopal, India (1984). One of the approaches is to use inherently safer design technique that utilizes inherent safety principle to eliminate or minimize accidents rather than to control the hazard. This technique is best implemented in preliminary design stage where the consequence of toxic release can be evaluated and necessary design improvements can be implemented to eliminate or minimize the accidents to as low as reasonably practicable (ALARP) without resorting to costly protective system. However, currently there is no commercial tool available that has such capability. This paper reports on the preliminary findings on the development of a prototype tool for consequence analysis and design improvement via inherent safety principle by utilizing an integrated process design simulator with toxic release consequence analysis model. The consequence analysis based on the worst-case scenarios during process flowsheeting stage were conducted as case studies. The preliminary finding shows that toxic release consequences analysis tool (TORCAT) has capability to eliminate or minimize the potential toxic release accidents by adopting the inherent safety principle early in preliminary design stage.

  5. Journal of Chemical Sciences | Indian Academy of Sciences

    Indian Academy of Sciences (India)

    DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential, and electrophilicity) are calculated for the isomers and used to predict their relative stability and reactivity. The chemical reactivity indices are found to be related to the bond angle defined by the cis carbonyls and the ...

  6. Using Pareto points for model identification in predictive toxicology

    Science.gov (United States)

    2013-01-01

    Predictive toxicology is concerned with the development of models that are able to predict the toxicity of chemicals. A reliable prediction of toxic effects of chemicals in living systems is highly desirable in cosmetics, drug design or food protection to speed up the process of chemical compound discovery while reducing the need for lab tests. There is an extensive literature associated with the best practice of model generation and data integration but management and automated identification of relevant models from available collections of models is still an open problem. Currently, the decision on which model should be used for a new chemical compound is left to users. This paper intends to initiate the discussion on automated model identification. We present an algorithm, based on Pareto optimality, which mines model collections and identifies a model that offers a reliable prediction for a new chemical compound. The performance of this new approach is verified for two endpoints: IGC50 and LogP. The results show a great potential for automated model identification methods in predictive toxicology. PMID:23517649

  7. Physical and chemical quality, biodiversity, and thermodynamic prediction of adhesion of bacterial isolates from a water purification system: a case study

    Directory of Open Access Journals (Sweden)

    Roberta Barbosa Teodoro Alves

    2017-06-01

    Full Text Available ABSTRACT The objective of this study was to evaluate the quality of water purification system and identify the bacteria this system, predict bacterial adherence according to the hydrophobicity of these microorganisms and of the polypropylene distribution loop for purified water. The assessment of drinking water that supplies the purification system allowed good-quality physical, chemical, and microbiological specifications. The physicochemical specifications of the distributed purified water were approved, but the heterotrophic bacteria count was higher than allowed (>2 log CFU mL-1.The sanitation of the storage tank with chlorine decreased the number of bacteria adhered to the surface (4.34 cycles log. By sequencing of the 16SrDNA genes, six species of bacteria were identified. The contact angle was determined and polypropylene surface and all bacteria were considered to be hydrophilic, and adhesion was thermodynamically unfavorable. This case study showed the importance of monitoring the water quality in the purified water systems and the importance of sanitization with chemical agents. The count of heterotrophic bacteria on the polypropylene surface was consistent with the predicted thermodynamics results because the number of adhered cells reached approximate values of 5 log CFU cm-2.

  8. Results from the fielding of the Bio-surveillance Analysis, Feedback, Evaluation and Response (B-SAFER) system in Albuquerque, New Mexico.

    Science.gov (United States)

    Forslund, David; Umland, Edith; Brillman, Judith C; Joyce, Ed; Froman, Philip; Burr, Tom; Judd, Stephen L; Picard, Richard; Wokoun, Doug; Joner, Mike; Sewell, C Mack

    2003-01-01

    Public health authorities need a surveillance system that is sensitive enough to detect a disease outbreak early to enable a proper response. In order to meet this challenge we have deployed a pilot component-based system in Albuquerque, NM as part of the National Biodefense Initiative (BDI). B-SAFER gathers routinely collected data from healthcare institutions to monitor disease events in the community. We describe initial results from the deployment of the system for the past 6 months

  9. Adjustment and Prediction of Machine Factors Based on Neural Artificial Intelligence

    International Nuclear Information System (INIS)

    Hussein, A.Z.; Amin, E.S.; Ibrahim, M.S.

    2009-01-01

    Since the discovery of x-ray, it is use in examination has become an integral part of medical diagnostic radiology. The use of X-ray is harmful to human beings but recent technological advances and regulatory constraints have made the medical Xray much safer than they were at the beginning of the 20th century. However, the potential benefits of the engineered safety features can not be fully realized unless the operators are aware of these safety features. The aim of this work is to adjust and predict x-ray machine factors (current and voltage) using neural artificial network in order to obtain effective dose within the range of dose limitation system and assure radiological safety.

  10. Remedial technology and characterization development at the SRS F/H Retention Basins using the DOE SAFER methodology

    International Nuclear Information System (INIS)

    Miles, W.C. Jr.; Kuelske, K.J.

    1994-01-01

    The Streamlined Approach For Environmental Restoration (SAFER) is a strategy used to accelerate and improve the environmental assessment and remediation of the F/H Retention Basins at the Savannah River Site (SRS). TMs strategy combines the data quality objectives (DQO) process and the observational approach to focus on data collection and converge on a remedial action early. This approach emphasizes stakeholder involvement throughout the Remedial Investigation/Feasibility Study (RI/FS) process. The SAFER methodology is being applied to the characterization, technology development, and remediation tasks for the F/H Retention Basins. This ''approach was initiated in the scoping phase of these projects through the involvment of major stakeholders; Department of Energy (DOE)-Savannah River Field Office, DOE-Headquarters, Westinghouse Savannah River Company, United States Environmental Protection Agency (EPA) Region IV, and the state of South Carolina Department of Health and Environmental Control (SCDHEC), in the development of the Remedial Investigation (RI) workplans. A major activity that has been initiated is the development and implementation of a phase I workplan to identify preliminary contaminants of concern (pCOCs). A sampling plan was developed and approved by the major stakeholders for preliminary characterization of wastes remaining in the F/H Retention Basins. The involvement of stakeholders, development of a site conceptual model, development of remedial objectives for probable conditions, identification of the problem and reasonable deviations, and development of initial decision rules in the planning stages will ensure that preliminary data needs are identified and obtained prior to the initiation of the assessment and implementation phases of the projects resulting in the final remediation of the sites in an accelerated and more cost effective manner

  11. DEFINING THE CHEMICAL SPACE OF PUBLIC GENOMIC ...

    Science.gov (United States)

    The current project aims to chemically index the genomics content of public genomic databases to make these data accessible in relation to other publicly available, chemically-indexed toxicological information. By defining the chemical space of public genomic data, it is possible to identify classes of chemicals on which to develop methodologies for the integration of chemogenomic data into predictive toxicology. The chemical space of public genomic data will be presented as well as the methodologies and tools developed to identify this chemical space.

  12. An Approach for Assessing the Signature Quality of Various Chemical Assays when Predicting the Culture Media Used to Grow Microorganisms

    Energy Technology Data Exchange (ETDEWEB)

    Holmes, Aimee E.; Sego, Landon H.; Webb-Robertson, Bobbie-Jo M.; Kreuzer, Helen W.; Anderson, Richard M.; Unwin, Stephen D.; Weimar, Mark R.; Tardiff, Mark F.; Corley, Courtney D.

    2013-02-01

    We demonstrate an approach for assessing the quality of a signature system designed to predict the culture medium used to grow a microorganism. The system was comprised of four chemical assays designed to identify various ingredients that could be used to produce the culture medium. The analytical measurements resulting from any combination of these four assays can be used in a Bayesian network to predict the probabilities that the microorganism was grown using one of eleven culture media. We evaluated combinations of the signature system by removing one or more of the assays from the Bayes network. We measured and compared the quality of the various Bayes nets in terms of fidelity, cost, risk, and utility, a method we refer to as Signature Quality Metrics

  13. Evaluation of chemical transport model predictions of primary organic aerosol for air masses classified by particle-component-based factor analysis

    OpenAIRE

    C. A. Stroud; M. D. Moran; P. A. Makar; S. Gong; W. Gong; J. Zhang; J. G. Slowik; J. P. D. Abbatt; G. Lu; J. R. Brook; C. Mihele; Q. Li; D. Sills; K. B. Strawbridge; M. L. McGuire

    2012-01-01

    Observations from the 2007 Border Air Quality and Meteorology Study (BAQS-Met 2007) in Southern Ontario, Canada, were used to evaluate predictions of primary organic aerosol (POA) and two other carbonaceous species, black carbon (BC) and carbon monoxide (CO), made for this summertime period by Environment Canada's AURAMS regional chemical transport model. Particle component-based factor analysis was applied to aerosol mass spectrometer measurements made at one urban site (Windsor, ON) and two...

  14. Predictive Models for Carcinogenicity and Mutagenicity ...

    Science.gov (United States)

    Mutagenicity and carcinogenicity are endpoints of major environmental and regulatory concern. These endpoints are also important targets for development of alternative methods for screening and prediction due to the large number of chemicals of potential concern and the tremendous cost (in time, money, animals) of rodent carcinogenicity bioassays. Both mutagenicity and carcinogenicity involve complex, cellular processes that are only partially understood. Advances in technologies and generation of new data will permit a much deeper understanding. In silico methods for predicting mutagenicity and rodent carcinogenicity based on chemical structural features, along with current mutagenicity and carcinogenicity data sets, have performed well for local prediction (i.e., within specific chemical classes), but are less successful for global prediction (i.e., for a broad range of chemicals). The predictivity of in silico methods can be improved by improving the quality of the data base and endpoints used for modelling. In particular, in vitro assays for clastogenicity need to be improved to reduce false positives (relative to rodent carcinogenicity) and to detect compounds that do not interact directly with DNA or have epigenetic activities. New assays emerging to complement or replace some of the standard assays include VitotoxTM, GreenScreenGC, and RadarScreen. The needs of industry and regulators to assess thousands of compounds necessitate the development of high-t

  15. SVM prediction of ligand-binding sites in bacterial lipoproteins employing shape and physio-chemical descriptors.

    Science.gov (United States)

    Kadam, Kiran; Prabhakar, Prashant; Jayaraman, V K

    2012-11-01

    Bacterial lipoproteins play critical roles in various physiological processes including the maintenance of pathogenicity and numbers of them are being considered as potential candidates for generating novel vaccines. In this work, we put forth an algorithm to identify and predict ligand-binding sites in bacterial lipoproteins. The method uses three types of pocket descriptors, namely fpocket descriptors, 3D Zernike descriptors and shell descriptors, and combines them with Support Vector Machine (SVM) method for the classification. The three types of descriptors represent shape-based properties of the pocket as well as its local physio-chemical features. All three types of descriptors, along with their hybrid combinations are evaluated with SVM and to improve classification performance, WEKA-InfoGain feature selection is applied. Results obtained in the study show that the classifier successfully differentiates between ligand-binding and non-binding pockets. For the combination of three types of descriptors, 10 fold cross-validation accuracy of 86.83% is obtained for training while the selected model achieved test Matthews Correlation Coefficient (MCC) of 0.534. Individually or in combination with new and existing methods, our model can be a very useful tool for the prediction of potential ligand-binding sites in bacterial lipoproteins.

  16. PPM-One: a static protein structure based chemical shift predictor

    International Nuclear Information System (INIS)

    Li, Dawei; Brüschweiler, Rafael

    2015-01-01

    We mined the most recent editions of the BioMagResDataBank and the protein data bank to parametrize a new empirical knowledge-based chemical shift predictor of protein backbone atoms using either a linear or an artificial neural network model. The resulting chemical shift predictor PPM-One accepts a single static 3D structure as input and emulates the effect of local protein dynamics via interatomic steric contacts. Furthermore, the chemical shift prediction was extended to most side-chain protons and it is found that the prediction accuracy is at a level allowing an independent assessment of stereospecific assignments. For a previously established set of test proteins some overall improvement was achieved over current top-performing chemical shift prediction programs

  17. Positive reinforcement to promote safer sex among clients.

    Science.gov (United States)

    Raman, S

    1992-01-01

    The AIDS Research Foundation of India (ARFI) began an intervention program with sex workers in Madras where the women reported that they were willing to use condoms, whereas the customers were not. Accordingly, ARFI is focusing on clients using a positive reinforcement approach: repetition of the desirability of condom use by communication. First, truck drivers and dock workers have been targeted. Drivers interviewed by ARFI were familiar with the condom as a contraceptive method rather than a disease-preventing method, and used it with their wives. The ARFI program has convinced tobacco shopkeepers to stock condoms for drivers. Truckers receive key chains with a holder for a condom. At transit site tea shops songs are aired about road and roadside safety sponsored by a tire manufacturer with a message about rubber (tires and condoms). Women selling sex at transit sites are also educated about the human immunodeficiency virus (HIV) infection and sexually transmitted diseases (STDs) while attempting to increase their level of hygiene. The typical Friday night sex-seeking behavior among dock workers consists of drinking in a wine shop and soliciting sex workers. Port management and unions have also been recruited for promoting AIDS-related education after participating in health education sessions with flip charts and flash cards. Rest rooms display posters on condom use, some men have been recruited as condom holders for distribution on Friday nights, and barber shops also feature posters with messages about safer sex. AIDS/STD prevention programs have to deal with prevailing practices, values, and beliefs. Results indicate increased condom use among clients as shown by increased sales at transit site tobacco shops and shops around the port. In the future the program will pay more attention to improving the negotiation skills of sex workers.

  18. Improving 3D structure prediction from chemical shift data

    Energy Technology Data Exchange (ETDEWEB)

    Schot, Gijs van der [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Zhang, Zaiyong [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany); Vernon, Robert [University of Washington, Department of Biochemistry (United States); Shen, Yang [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Vranken, Wim F. [VIB, Department of Structural Biology (Belgium); Baker, David [University of Washington, Department of Biochemistry (United States); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Lange, Oliver F., E-mail: oliver.lange@tum.de [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany)

    2013-09-15

    We report advances in the calculation of protein structures from chemical shift nuclear magnetic resonance data alone. Our previously developed method, CS-Rosetta, assembles structures from a library of short protein fragments picked from a large library of protein structures using chemical shifts and sequence information. Here we demonstrate that combination of a new and improved fragment picker and the iterative sampling algorithm RASREC yield significant improvements in convergence and accuracy. Moreover, we introduce improved criteria for assessing the accuracy of the models produced by the method. The method was tested on 39 proteins in the 50-100 residue size range and yields reliable structures in 70 % of the cases. All structures that passed the reliability filter were accurate (<2 A RMSD from the reference)

  19. Additive mixture effects of estrogenic chemicals in human cell-based assays can be influenced by inclusion of chemicals with differing effect profiles.

    Directory of Open Access Journals (Sweden)

    Richard Mark Evans

    Full Text Available A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX and cell proliferation (ESCREEN endpoints. Two mixture designs were used: 1 a 'balanced' design with components present in proportion to a common effect concentration (e.g. an EC(10 and 2 a 'non-balanced' design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential

  20. Additive mixture effects of estrogenic chemicals in human cell-based assays can be influenced by inclusion of chemicals with differing effect profiles.

    Science.gov (United States)

    Evans, Richard Mark; Scholze, Martin; Kortenkamp, Andreas

    2012-01-01

    A growing body of experimental evidence indicates that the in vitro effects of mixtures of estrogenic chemicals can be well predicted from the estrogenicity of their components by the concentration addition (CA) concept. However, some studies have observed small deviations from CA. Factors affecting the presence or observation of deviations could include: the type of chemical tested; number of mixture components; mixture design; and assay choice. We designed mixture experiments that address these factors, using mixtures with high numbers of components, chemicals from diverse chemical groups, assays with different in vitro endpoints and different mixture designs and ratios. Firstly, the effects of mixtures composed of up to 17 estrogenic chemicals were examined using estrogenicity assays with reporter-gene (ERLUX) and cell proliferation (ESCREEN) endpoints. Two mixture designs were used: 1) a 'balanced' design with components present in proportion to a common effect concentration (e.g. an EC(10)) and 2) a 'non-balanced' design with components in proportion to potential human tissue concentrations. Secondly, the individual and simultaneous ability of 16 potential modulator chemicals (each with minimal estrogenicity) to influence the assay outcome produced by a reference mixture of estrogenic chemicals was examined. Test chemicals included plasticizers, phthalates, metals, PCBs, phytoestrogens, PAHs, heterocyclic amines, antioxidants, UV filters, musks, PBDEs and parabens. In all the scenarios tested, the CA concept provided a good prediction of mixture effects. Modulation studies revealed that chemicals possessing minimal estrogenicity themselves could reduce (negatively modulate) the effect of a mixture of estrogenic chemicals. Whether the type of modulation we observed occurs in practice most likely depends on the chemical concentrations involved, and better information is required on likely human tissue concentrations of estrogens and of potential modulators

  1. Rotor-stator spinning disc reactor

    NARCIS (Netherlands)

    Meeuwse, M.

    2011-01-01

    The chemical industry is continuously working to make the production more efficient and safer. Process intensification is the trend in which new equipment and processing methods are developed, which require less energy, are safer and produce less waste products. The main improvements can be made by

  2. Evaluating the implementation of health and safety innovations under a regulatory context: a collective case study of Ontario's safer needle regulation.

    Science.gov (United States)

    Chambers, Andrea; Mustard, Cameron A; Breslin, Curtis; Holness, Linn; Nichol, Kathryn

    2013-01-22

    Implementation effectiveness models have identified important factors that can promote the successful implementation of an innovation; however, these models have been examined within contexts where innovations are adopted voluntarily and often ignore the socio-political and environmental context. In the field of occupational health and safety, there are circumstances where organizations must adopt innovations to comply with a regulatory standard. Examining how the external environment can facilitate or challenge an organization's change process may add to our understanding of implementation effectiveness. The objective of this study is to describe implementation facilitators and barriers in the context of a regulation designed to promote the uptake of safer engineered medical devices in healthcare. The proposed study will focus on Ontario's safer needle regulation (2007) which requires healthcare organizations to transition to the use of safer engineered medical devices for the prevention of needlestick injuries. A collective case study design will be used to learn from the experiences of three acute care hospitals in the province of Ontario, Canada. Interviews with management and front-line healthcare workers and analysis of supporting documents will be used to describe the implementation experience and examine issues associated with the integration of these devices. The data collection and analysis process will be influenced by a conceptual framework that draws from implementation science and the occupational health and safety literature. The focus of this study in addition to the methodology creates a unique opportunity to contribute to the field of implementation science. First, the study will explore implementation experiences under circumstances where regulatory pressures are influencing the organization's change process. Second, the timing of this study provides an opportunity to focus on issues that arise during later stages of implementation, a phase

  3. Antipredator defenses predict diversification rates

    Science.gov (United States)

    Arbuckle, Kevin; Speed, Michael P.

    2015-01-01

    The “escape-and-radiate” hypothesis predicts that antipredator defenses facilitate adaptive radiations by enabling escape from constraints of predation, diversified habitat use, and subsequently speciation. Animals have evolved diverse strategies to reduce the direct costs of predation, including cryptic coloration and behavior, chemical defenses, mimicry, and advertisement of unprofitability (conspicuous warning coloration). Whereas the survival consequences of these alternative defenses for individuals are well-studied, little attention has been given to the macroevolutionary consequences of alternative forms of defense. Here we show, using amphibians as the first, to our knowledge, large-scale empirical test in animals, that there are important macroevolutionary consequences of alternative defenses. However, the escape-and-radiate hypothesis does not adequately describe them, due to its exclusive focus on speciation. We examined how rates of speciation and extinction vary across defensive traits throughout amphibians. Lineages that use chemical defenses show higher rates of speciation as predicted by escape-and-radiate but also show higher rates of extinction compared with those without chemical defense. The effect of chemical defense is a net reduction in diversification compared with lineages without chemical defense. In contrast, acquisition of conspicuous coloration (often used as warning signals or in mimicry) is associated with heightened speciation rates but unchanged extinction rates. We conclude that predictions based on the escape-and-radiate hypothesis must incorporate the effect of traits on both speciation and extinction, which is rarely considered in such studies. Our results also suggest that knowledge of defensive traits could have a bearing on the predictability of extinction, perhaps especially important in globally threatened taxa such as amphibians. PMID:26483488

  4. Identify Beta-Hairpin Motifs with Quadratic Discriminant Algorithm Based on the Chemical Shifts.

    Directory of Open Access Journals (Sweden)

    Feng YongE

    Full Text Available Successful prediction of the beta-hairpin motif will be helpful for understanding the of the fold recognition. Some algorithms have been proposed for the prediction of beta-hairpin motifs. However, the parameters used by these methods were primarily based on the amino acid sequences. Here, we proposed a novel model for predicting beta-hairpin structure based on the chemical shift. Firstly, we analyzed the statistical distribution of chemical shifts of six nuclei in not beta-hairpin and beta-hairpin motifs. Secondly, we used these chemical shifts as features combined with three algorithms to predict beta-hairpin structure. Finally, we achieved the best prediction, namely sensitivity of 92%, the specificity of 94% with 0.85 of Mathew's correlation coefficient using quadratic discriminant analysis algorithm, which is clearly superior to the same method for the prediction of beta-hairpin structure from 20 amino acid compositions in the three-fold cross-validation. Our finding showed that the chemical shift is an effective parameter for beta-hairpin prediction, suggesting the quadratic discriminant analysis is a powerful algorithm for the prediction of beta-hairpin.

  5. A chemical engineering model for predicting NO emissions and burnout from pulverised coal flames

    Energy Technology Data Exchange (ETDEWEB)

    Pedersen, L.S.; Glarborg, P.; Dam-Johansen, K.; Hepburn, P.W.; Hesselmann, G. [Technical University of Denmark, Lyngby (Denmark). Dept. of Chemical Engineering

    1998-07-01

    This work is concerned with the applicability of modelling swirling pulverised coal flames with ideal chemical reactors. The objectives were to predict the emissions of NO and CO, and the burnout of char. The fluid dynamics were simplified by use of a system of ideal chemical reactors. The near burner zone was modelled as a well-stirred reactor, the jet expansion as a plug flow reactor, the external recirculation zone as a well-stirred reactor, and the down stream zone as a number of well-stirred reactors in series. A reduced model of a detailed reaction mechanism was applied to model gas phase chemistry and a novel model was developed for soot oxidation. A population balance was used to keep track of size and density changes for the char combustion. Individual particle temperatures were calculated for each size fraction. The model includes only one burner specific calibration parameter which is related to the mixing of air and fuel. The model was validated against experimental results from a 160 kH{sub th} pulverised coal burner. For single staged combustion at varying stoichiometries, for two stage combustion, and for different coals good agreement between model and experiment was obtained for NO emissions and carbon in ash. This work also indicates that the interaction between the homogeneous gas phase chemistry and the heterogeneous chemistry (soot and char), due to recombination of radicals on the surfaces, is of importance for the nitrogen chemistry in coal flames, especially for ammonia formation. 84 refs., 31 figs., 7 tabs.

  6. Prediction of cereal feed value using spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Jørgensen, Johannes Ravn; Gislum, René

    2009-01-01

    of EDOM, EDOMi, FEso and FEsv. The outcome of a successful NIRS calibration will be a relatively cheap tool to monitor, diversify and evaluate the quality of cereals for animal feed, a possible tool to assess the feed value of new varieties in the variety testing and a useful, cheap and rapid tool...... for cereal breeders. A collection of 1213 grain samples of wheat, triticale, barley and rye, and related chemical reference analyses to describe the feed value have been established. The samples originate from available field trials over a three-year period. The chemical reference analyses are dry matter...... value, the prediction error has to be compared with the error in the chemical analysis. Prediction error by NIRS prediction of feed value is above the error of the chemical measurement. The conclusion is that it is possible to predict the feed value in cereals with NIRS quickly and cheaply...

  7. Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

    Science.gov (United States)

    Reenu; Vikas

    2015-09-01

    Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

  8. Prediction of consensus binding mode geometries for related chemical series of positive allosteric modulators of adenosine and muscarinic acetylcholine receptors.

    Science.gov (United States)

    Sakkal, Leon A; Rajkowski, Kyle Z; Armen, Roger S

    2017-06-05

    Following insights from recent crystal structures of the muscarinic acetylcholine receptor, binding modes of Positive Allosteric Modulators (PAMs) were predicted under the assumption that PAMs should bind to the extracellular surface of the active state. A series of well-characterized PAMs for adenosine (A 1 R, A 2A R, A 3 R) and muscarinic acetylcholine (M 1 R, M 5 R) receptors were modeled using both rigid and flexible receptor CHARMM-based molecular docking. Studies of adenosine receptors investigated the molecular basis of the probe-dependence of PAM activity by modeling in complex with specific agonist radioligands. Consensus binding modes map common pharmacophore features of several chemical series to specific binding interactions. These models provide a rationalization of how PAM binding slows agonist radioligand dissociation kinetics. M 1 R PAMs were predicted to bind in the analogous M 2 R PAM LY2119620 binding site. The M 5 R NAM (ML-375) was predicted to bind in the PAM (ML-380) binding site with a unique induced-fit receptor conformation. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  9. Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

    DEFF Research Database (Denmark)

    Svendsen, Casper Steinmann; Bratholm, L.A.; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    that are comparable with experiment. The introduction of a probabilistic linear regression model allows us to substantially reduce the number of snapshots that are needed to make comparisons with experiment. This approach is further improved by augmenting snapshot selection with chemical shift predictions by which we...

  10. Verification and improvement of a predictive model for radionuclide migration

    International Nuclear Information System (INIS)

    Miller, C.W.; Benson, L.V.; Carnahan, C.L.

    1982-01-01

    Prediction of the rates of migration of contaminant chemical species in groundwater flowing through toxic waste repositories is essential to the assessment of a repository's capability of meeting standards for release rates. A large number of chemical transport models, of varying degrees of complexity, have been devised for the purpose of providing this predictive capability. In general, the transport of dissolved chemical species through a water-saturated porous medium is influenced by convection, diffusion/dispersion, sorption, formation of complexes in the aqueous phase, and chemical precipitation. The reliability of predictions made with the models which omit certain of these processes is difficult to assess. A numerical model, CHEMTRN, has been developed to determine which chemical processes govern radionuclide migration. CHEMTRN builds on a model called MCCTM developed previously by Lichtner and Benson

  11. Chemical Risk Assessment: Traditional vs Public Health ...

    Science.gov (United States)

    Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. When done efficiently and properly, chemical risk assessment enables risk management actions that minimize the incidence and impacts of environmentally-induced diseases related to chemical exposure. However, traditional chemical risk assessment is faced with multiple challenges with respect to predicting and preventing disease in human populations, and epidemiological studies increasingly report observations of adverse health effects at exposure levels predicted from animal studies to be safe for humans. This discordance reinforces concerns about the adequacy of contemporary risk assessment practices (Birnbaum, Burke, & Jones, 2016) for protecting public health. It is becoming clear that to protect public health more effectively, future risk assessments will need to use the full range of available data, draw on innovative methods to integrate diverse data streams, and consider health endpoints that also reflect the range of subtle effects and morbidities observed in human populations. Given these factors, there is a need to reframe chemical risk assessment to be more clearly aligned with the public health goal of minimizing environmental exposures associated with disease. Preventing adverse health impacts from exposures to environmental chemicals is fundamental to protecting individual and public health. Chemical risk assessments

  12. Experiment and calculation of reinforced concrete at elevated temperatures

    CERN Document Server

    Guo, Zhenhai

    2011-01-01

    Concrete as a construction material goes through both physical and chemical changes under extreme elevated temperatures. As one of the most widely used building materials, it is important that both engineers and architects are able to understand and predict its behavior in under extreme heat conditions. Brief and readable, this book provides the tools and techniques to properly analysis the effects of high temperature of reinforced concrete which will lead to more stable, safer structures. Based on years of the author's research, Reinforced Concrete at Elevated Temperatures four par

  13. Comparative analysis of pharmaceuticals versus industrial chemicals acute aquatic toxicity classification according to the United Nations classification system for chemicals. Assessment of the (Q)SAR predictability of pharmaceuticals acute aquatic toxicity and their predominant acute toxic mode-of-action.

    Science.gov (United States)

    Sanderson, Hans; Thomsen, Marianne

    2009-06-01

    Pharmaceuticals have been reported to be ubiquitously present in surface waters prompting concerns of effects of these bioactive substances. Meanwhile, there is a general scarcity of publicly available ecotoxicological data concerning pharmaceuticals. The aim of this paper was to compile a comprehensive database based on OECD's standardized measured ecotoxicological data and to evaluate if there is generally cause of greater concern with regards to pharmaceutical aquatic toxicological profiles relative to industrial chemicals. Comparisons were based upon aquatic ecotoxicity classification under the United Nations Global Harmonized System for classification and labeling of chemicals (GHS). Moreover, we statistically explored whether the predominant mode-of-action (MOA) for pharmaceuticals is narcosis. We found 275 pharmaceuticals with 569 acute aquatic effect data; 23 pharmaceuticals had chronic data. Pharmaceuticals were found to be more frequent than industrial chemicals in GHS category III. Acute toxicity was predictable (>92%) using a generic (Q)SAR ((Quantitative) Structure Activity Relationship) suggesting a narcotic MOA. Analysis of model prediction error suggests that 68% of the pharmaceuticals have a non-specific MOA. Additionally, the acute-to-chronic ratio (ACR) for 70% of the analyzed pharmaceuticals was below 25 further suggesting a non-specific MOA. Sub-lethal receptor-mediated effects may however have a more specific MOA.

  14. Chemical evolutionary games.

    Science.gov (United States)

    Aristotelous, Andreas C; Durrett, Richard

    2014-05-01

    Inspired by the use of hybrid cellular automata in modeling cancer, we introduce a generalization of evolutionary games in which cells produce and absorb chemicals, and the chemical concentrations dictate the death rates of cells and their fitnesses. Our long term aim is to understand how the details of the interactions in a system with n species and m chemicals translate into the qualitative behavior of the system. Here, we study two simple 2×2 games with two chemicals and revisit the two and three species versions of the one chemical colicin system studied earlier by Durrett and Levin (1997). We find that in the 2×2 examples, the behavior of our new spatial model can be predicted from that of the mean field differential equation using ideas of Durrett and Levin (1994). However, in the three species colicin model, the system with diffusion does not have the coexistence which occurs in the lattices model in which sites interact with only their nearest neighbors. Copyright © 2014 Elsevier Inc. All rights reserved.

  15. Adjustment and Prediction of X-Ray Machine Factors Based on Neural Artificial Inculcating

    International Nuclear Information System (INIS)

    Hussein, A.Z.; Amin, E.S.; Ibrahim, M.S.

    2009-01-01

    Since the discovery of X-rays, their use in examination has become an integral part of medical diagnostic radiology. The use of X-rays is harmful to human beings but recent technological advances and regulatory constraints have made the medical X-rays much safer than they were at the beginning of the 20th century. However, the potential benefits of the engineered safety features can not be fully realized unless the operators are aware of these safety features. The aim of this work is to adjust and predict X-ray machine factors (current and voltage) using neural artificial network in order to obtain effective dose within the range of dose limitation system and assure radiological safety.

  16. Externally predictive single-descriptor based QSPRs for physico-chemical properties of polychlorinated-naphthalenes: Exploring relationships of log S{sub W}, log K{sub OA}, and log K{sub OW} with electron-correlation

    Energy Technology Data Exchange (ETDEWEB)

    Chayawan; Vikas, E-mail: qlabspu@pu.ac.in

    2015-10-15

    Highlights: • Aqueous solubility and partition coefficient are modelled using single-parameter. • Electron-correlation observed as a vital predictorof physico-chemical properties. • For octanol-air partition coefficient, energy and polarizability yield best models. • Dipole-moment is found to be worst single-descriptor for the properties analysed. - Abstract: Quantitative structure–property relationships (QSPRs), based only on a single-parameter, are proposed for the prediction of physico-chemical properties, namely, aqueous solubility (log S{sub W}), octanol–water partition coefficient (log K{sub OW}) and octanol–air partition coefficient (log K{sub OA}) of polychloronaphthalenes (PCNs) including all the 75 chloronaphthalene congeners. The QSPR models are developed using molecular descriptors computed through quantum mechanical methods including ab-initio as well as advanced semi-empirical methods. The predictivity of the developed models is tested through state-of-the-art external validation procedures employing an external prediction set of compounds. To analyse the role of instantaneous interactions between electrons (the electron-correlation), the models are also compared with those developed using only the electron-correlation contribution of the quantum chemical descriptor. The electron-correlation contribution towards the chemical hardness and the LUMO energy are observed to be the best predictors for octanol–water partition coefficient, whereas for the octanol–air partition coefficient, the total electronic energy and electron-correlation energy are found to be reliable descriptors, in fact, even better than the polarisability. For aqueous solubility of PCNs, the absolute electronegativity is observed to be the best predictor. This work suggests that the electron-correlation contribution of a quantum-chemical descriptor can be used as a reliable indicator for physico-chemical properties, particularly the partition coefficients.

  17. Measuring emotions in traffic : paper presented at the ESF Congress ‘Towards Safer Road Traffic in Southern Europe’, May 31st-June 2nd 2001, Ankara, Turkey.

    NARCIS (Netherlands)

    Mesken, J.

    2002-01-01

    This paper contains the text of a presentation held at the European Science Foundation Congress ‘Towards Safer Road Traffic in Southern Europe’ (May 31st – June 2nd, 2001, Ankara , Turkey). In this paper, methods to measure emotions are reviewed and possible applications for traffic research are

  18. Evaluating the implementation of health and safety innovations under a regulatory context: A collective case study of Ontario’s safer needle regulation

    Directory of Open Access Journals (Sweden)

    Chambers Andrea

    2013-01-01

    Full Text Available Abstract Background Implementation effectiveness models have identified important factors that can promote the successful implementation of an innovation; however, these models have been examined within contexts where innovations are adopted voluntarily and often ignore the socio-political and environmental context. In the field of occupational health and safety, there are circumstances where organizations must adopt innovations to comply with a regulatory standard. Examining how the external environment can facilitate or challenge an organization’s change process may add to our understanding of implementation effectiveness. The objective of this study is to describe implementation facilitators and barriers in the context of a regulation designed to promote the uptake of safer engineered medical devices in healthcare. Methods The proposed study will focus on Ontario’s safer needle regulation (2007 which requires healthcare organizations to transition to the use of safer engineered medical devices for the prevention of needlestick injuries. A collective case study design will be used to learn from the experiences of three acute care hospitals in the province of Ontario, Canada. Interviews with management and front-line healthcare workers and analysis of supporting documents will be used to describe the implementation experience and examine issues associated with the integration of these devices. The data collection and analysis process will be influenced by a conceptual framework that draws from implementation science and the occupational health and safety literature. Discussion The focus of this study in addition to the methodology creates a unique opportunity to contribute to the field of implementation science. First, the study will explore implementation experiences under circumstances where regulatory pressures are influencing the organization's change process. Second, the timing of this study provides an opportunity to focus on issues

  19. Chemical equilibrium models of interstellar gas clouds

    International Nuclear Information System (INIS)

    Freeman, A.

    1982-10-01

    This thesis contains work which helps towards our understanding of the chemical processes and astrophysical conditions in interstellar clouds, across the whole range of cloud types. The object of the exercise is to construct a mathematical model representing a large system of two-body chemical reactions in order to deduce astrophysical parameters and predict molecular abundances and chemical pathways. Comparison with observations shows that this type of model is valid but also indicates that our knowledge of some chemical reactions is incomplete. (author)

  20. Modeling of chemical exergy of agricultural biomass using improved general regression neural network

    International Nuclear Information System (INIS)

    Huang, Y.W.; Chen, M.Q.; Li, Y.; Guo, J.

    2016-01-01

    A comprehensive evaluation for energy potential contained in agricultural biomass was a vital step for energy utilization of agricultural biomass. The chemical exergy of typical agricultural biomass was evaluated based on the second law of thermodynamics. The chemical exergy was significantly influenced by C and O elements rather than H element. The standard entropy of the samples also was examined based on their element compositions. Two predicted models of the chemical exergy were developed, which referred to a general regression neural network model based upon the element composition, and a linear model based upon the high heat value. An auto-refinement algorithm was firstly developed to improve the performance of regression neural network model. The developed general regression neural network model with K-fold cross-validation had a better ability for predicting the chemical exergy than the linear model, which had lower predicted errors (±1.5%). - Highlights: • Chemical exergies of agricultural biomass were evaluated based upon fifty samples. • Values for the standard entropy of agricultural biomass samples were calculated. • A linear relationship between chemical exergy and HHV of samples was detected. • An improved GRNN prediction model for the chemical exergy of biomass was developed.

  1. PREDICTING SOIL SORPTION COEFFICIENTS OF ORGANIC CHEMICALS USING A NEURAL NETWORK MODEL

    Science.gov (United States)

    The soil/sediment adsorption partition coefficient normalized to organic carbon (Koc) is extensively used to assess the fate of organic chemicals in hazardous waste sites. Several attempts have been made to estimate the value of Koc from chemical structure ...

  2. Improving short-term air quality predictions over the U.S. using chemical data assimilation

    Science.gov (United States)

    Kumar, R.; Delle Monache, L.; Alessandrini, S.; Saide, P.; Lin, H. C.; Liu, Z.; Pfister, G.; Edwards, D. P.; Baker, B.; Tang, Y.; Lee, P.; Djalalova, I.; Wilczak, J. M.

    2017-12-01

    State and local air quality forecasters across the United States use air quality forecasts from the National Air Quality Forecasting Capability (NAQFC) at the National Oceanic and Atmospheric Administration (NOAA) as one of the key tools to protect the public from adverse air pollution related health effects by dispensing timely information about air pollution episodes. This project funded by the National Aeronautics and Space Administration (NASA) aims to enhance the decision-making process by improving the accuracy of NAQFC short-term predictions of ground-level particulate matter of less than 2.5 µm in diameter (PM2.5) by exploiting NASA Earth Science Data with chemical data assimilation. The NAQFC is based on the Community Multiscale Air Quality (CMAQ) model. To improve the initialization of PM2.5 in CMAQ, we developed a new capability in the community Gridpoint Statistical Interpolation (GSI) system to assimilate Terra/Aqua Moderate Resolution Imaging Spectroradiometer (MODIS) aerosol optical depth (AOD) retrievals in CMAQ. Specifically, we developed new capabilities within GSI to read/write CMAQ data, a forward operator that calculates AOD at 550 nm from CMAQ aerosol chemical composition and an adjoint of the forward operator that translates the changes in AOD to aerosol chemical composition. A generalized background error covariance program called "GEN_BE" has been extended to calculate background error covariance using CMAQ output. The background error variances are generated using a combination of both emissions and meteorological perturbations to better capture sources of uncertainties in PM2.5 simulations. The newly developed CMAQ-GSI system is used to perform daily 24-h PM2.5 forecasts with and without data assimilation from 15 July to 14 August 2014, and the resulting forecasts are compared against AirNOW PM2.5 measurements at 550 stations across the U. S. We find that the assimilation of MODIS AOD retrievals improves initialization of the CMAQ model

  3. Presidential Green Chemistry Challenge: 1997 Designing Greener Chemicals Award

    Science.gov (United States)

    Presidential Green Chemistry Challenge 1997 award winner, Albright & Wilson Americas, discovered that tetrakis(hydroxymethyl)phosphonium sulfate, THPS, is an effective, safer biocide for use in industrial water systems.

  4. Prediction of peak overlap in NMR spectra

    International Nuclear Information System (INIS)

    Hefke, Frederik; Schmucki, Roland; Güntert, Peter

    2013-01-01

    Peak overlap is one of the major factors complicating the analysis of biomolecular NMR spectra. We present a general method for predicting the extent of peak overlap in multidimensional NMR spectra and its validation using both, experimental data sets and Monte Carlo simulation. The method is based on knowledge of the magnetization transfer pathways of the NMR experiments and chemical shift statistics from the Biological Magnetic Resonance Data Bank. Assuming a normal distribution with characteristic mean value and standard deviation for the chemical shift of each observable atom, an analytic expression was derived for the expected overlap probability of the cross peaks. The analytical approach was verified to agree with the average peak overlap in a large number of individual peak lists simulated using the same chemical shift statistics. The method was applied to eight proteins, including an intrinsically disordered one, for which the prediction results could be compared with the actual overlap based on the experimentally measured chemical shifts. The extent of overlap predicted using only statistical chemical shift information was in good agreement with the overlap that was observed when the measured shifts were used in the virtual spectrum, except for the intrinsically disordered protein. Since the spectral complexity of a protein NMR spectrum is a crucial factor for protein structure determination, analytical overlap prediction can be used to identify potentially difficult proteins before conducting NMR experiments. Overlap predictions can be tailored to particular classes of proteins by preparing statistics from corresponding protein databases. The method is also suitable for optimizing recording parameters and labeling schemes for NMR experiments and improving the reliability of automated spectra analysis and protein structure determination.

  5. A plasmacytoid dendritic cell (CD123+/CD11c-) based assay system to predict contact allergenicity of chemicals

    Science.gov (United States)

    Ayehunie, Seyoum; Snell, Maureen; Child, Matthew; Klausner, Mitchell

    2009-01-01

    A predictive allergenicity test system for assessing the contact allergenicity of chemicals is needed by the cosmetic and pharmaceutical industry to monitor product safety in the marketplace. Development of such non-animal alternative assay systems for skin sensitization and hazard identification has been pursued by policy makers and regulatory agencies. We investigated whether phenotypic and functional changes to a subset of dendritic cells (DC), plasmacytoid DC (pDC), could be used to identify contact allergens. To achieve this goal, normal human DC were generated from CD34+ progenitor cells and cryopreserved. Frozen DC were thawed and the pDC fraction (CD123+/CD11c-) was harvested using FACS sorting. The pDC were cultured, expanded, and exposed to chemical allergens (N=26) or non-allergens (N=22). Concentrations of each chemical that resulted in >50% viability was determined using FACS analysis of propidium iodide stained cells using pDC from 2-5 donors. Expression of the surface marker, CD86, which has been implicated in dendritic cell maturation, was used as a marker of allergenicity. CD86 expression increased (≥ 1.5 fold) for 25 of 26 allergens (sensitivity = 96%) but did not increase for 19 of 22 non-allergens (specificity = 86%). In a direct comparison to historical data for the regulatory approved, mouse local lymph node assay (LLNA) for 23 allergens and 22 non-allergens, the pDC method had sensitivity and specificity of 96% and 86%, respectively, while the sensitivity and specificity of the LLNA assay was 83% and 82%, respectively. In conclusion, CD86 expression in pDC appears to be a sensitive and specific indicator to identify contact allergenicity. Such an assay method utilizing normal human cells will be useful for high throughput screening of chemicals for allergenicity. PMID:19665512

  6. A plasmacytoid dendritic cell (CD123+/CD11c-) based assay system to predict contact allergenicity of chemicals

    International Nuclear Information System (INIS)

    Ayehunie, Seyoum; Snell, Maureen; Child, Matthew; Klausner, Mitchell

    2009-01-01

    A predictive allergenicity test system for assessing the contact allergenicity of chemicals is needed by the cosmetic and pharmaceutical industry to monitor product safety in the marketplace. Development of such non-animal alternative assay systems for skin sensitization and hazard identification has been pursued by policy makers and regulatory agencies. We investigated whether phenotypic and functional changes to a subset of dendritic cells (DC), plasmacytoid DC (pDC), could be used to identify contact allergens. To achieve this goal, normal human DC were generated from CD34+ progenitor cells and cryopreserved. Frozen DC were thawed and the pDC fraction (CD123+/CD11c-) was harvested using FACS sorting. The pDC were cultured, expanded, and exposed to chemical allergens (N = 26) or non-allergens (N = 22). Concentrations of each chemical that resulted in >50% viability was determined using FACS analysis of propidium iodide stained cells using pDC from 2 to 5 donors. Expression of the surface marker, CD86, which has been implicated in dendritic cell maturation, was used as a marker of allergenicity. CD86 expression increased (≥1.5-fold) for 25 of 26 allergens (sensitivity = 96%) but did not increase for 19 of 22 non-allergens (specificity = 86%). In a direct comparison to historical data for the regulatory approved, mouse local lymph node assay (LLNA) for 23 allergens and 22 non-allergens, the pDC method had sensitivity and specificity of 96% and 86%, respectively, while the sensitivity and specificity of the LLNA assay was 83% and 82%, respectively. In conclusion, CD86 expression in pDC appears to be a sensitive and specific indicator to identify contact allergenicity. Such an assay method utilizing normal human cells will be useful for high throughput screening of chemicals for allergenicity.

  7. Prediction of Combustion Instability with Detailed Chemical Kinetics

    Science.gov (United States)

    2014-12-01

    of combustion instability. The mechanisms used for methane oxidation are the GRI 1.2 set that comprises of 32 chemical species and 177 reactions. All...with a single step global reaction and the GRI -1.2 kinetics mechanism which contains 177 reactions. The paper is organized as follows, Section II...flame speeds10. GRI -1.2 is a more complete set of hydrocarbon reactions consisting of 177 reactions involving 32 species and was optimized for natural

  8. Water productivity using SAFER - Simple Algorithm for Evapotranspiration Retrieving in watershed

    Directory of Open Access Journals (Sweden)

    Daniel N. Coaguila

    Full Text Available ABSTRACT The Cabeceira Comprida stream’s watershed, located in Santa Fé do Sul, São Paulo state, has great environmental importance. It is essential for supplying water to the population and generating surpluses for sewage dilution. This study aimed to evaluate the annual performance of the components of water productivity from Landsat-8 images of 2015, using the Simple Algorithm for Evapotranspiration Retrieving (SAFER, calculating the actual evapotranspiration (ETa, biomass (BIO and water productivity (WP. The annual averages of ETa, BIO and WP were 1.03 mm day-1, 36.04 kg ha-1 day-1 and 3.19 kg m-3, respectively. The average annual values of ETa for land use and occupation were 1.40, 1.23, 1.05, 0.97 and 1.08 mm day-1 for the remaining forest (RF, invasive species (IS, pasture (Pa, annual crop (AC and perennial crop (PC, respectively, with BIO of 57.64, 46.10, 36.78, 32.69, 40.03 kg ha-1 day-1 for RF, IS, Pa, AC and PC, respectively, resulting in WP of 3.94, 3.59, 3.25, 3.09, 3.35 kg m-3 for RF, IS, Pa, AC and PC, respectively. The ETa, BIO and WP adjust to the seasonality of the region, and RF and IS stood out with the highest values.

  9. Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization

    Science.gov (United States)

    Alves, Vinicius M.; Muratov, Eugene; Fourches, Denis; Strickland, Judy; Kleinstreuer, Nicole; Andrade, Carolina H.; Tropsha, Alexander

    2015-01-01

    Skin permeability is widely considered to be mechanistically implicated in chemically-induced skin sensitization. Although many chemicals have been identified as skin sensitizers, there have been very few reports analyzing the relationships between molecular structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chemicals studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R2=0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q2ext = 0.73 for 63% of external compounds inside the applicability domain). The extended analysis using both experimentally-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chemical modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chemicals. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. PMID:25560673

  10. Surface chemical problems in coal flotation

    Science.gov (United States)

    Taylor, S. R.; Miller, K. J.; Deurbrouck, A. W.

    1981-02-01

    As the use of coal increases and more fine material is produced by mining and processing, the need for improved methods of coal beneficiation increases. While flotation techniques can help meet these needs, the technique is beset with many problems. These problems involve surface chemical and interfacial properties of the coal-mineral-water slurry systems used in coal flotation. The problems associated with coal flotation include non-selectivity, inefficient reagent utilization, and excessive variablity of results. These problems can be broadely classified as a lack of predictability. The present knowledge of coal flotation is not sufficient, in terms of surface chemical parameters, to allow prediction of the flotation response of a given coal. In this paper, some of the surface chemical properties of coal and coal minerals that need to be defined will be discussed in terms of the problems noted above and their impact on coal cleaning.

  11. Efficient ex vivo delivery of chemically modified messenger RNA using lipofection and magnetofection.

    Science.gov (United States)

    Badieyan, Zohreh Sadat; Pasewald, Tamara; Mykhaylyk, Olga; Rudolph, Carsten; Plank, Christian

    2017-01-22

    Recently, chemically modified mRNA (cmRNA) therapeutics have been the subject of extensive application-oriented research in both academia and industry as a safer alternative for gene and recombinant protein therapies. However, the lack of an efficient delivery system hinders widespread application. Here we used ∼100-nm lipoplexes and magnetic lipoplexes that can protect cmRNA from RNases and efficiently deliver it into muscle and fat tissues as well as to the endothelium of the carotid artery. Establishing magnetofection for ex vivo cmRNA delivery for the first time, we suggest this method for potential enhanced and targeted delivery of cmRNA. This study introduces optimal cmRNA complexes with high ex vivo efficiency as good candidates for further in vivo cmRNA delivery. Copyright © 2016 Elsevier Inc. All rights reserved.

  12. Chemical Pesticides and Human Health: The Urgent Need for a New Concept in Agriculture.

    Science.gov (United States)

    Nicolopoulou-Stamati, Polyxeni; Maipas, Sotirios; Kotampasi, Chrysanthi; Stamatis, Panagiotis; Hens, Luc

    2016-01-01

    The industrialization of the agricultural sector has increased the chemical burden on natural ecosystems. Pesticides are agrochemicals used in agricultural lands, public health programs, and urban green areas in order to protect plants and humans from various diseases. However, due to their known ability to cause a large number of negative health and environmental effects, their side effects can be an important environmental health risk factor. The urgent need for a more sustainable and ecological approach has produced many innovative ideas, among them agriculture reforms and food production implementing sustainable practice evolving to food sovereignty. It is more obvious than ever that the society needs the implementation of a new agricultural concept regarding food production, which is safer for man and the environment, and to this end, steps such as the declaration of Nyéléni have been taken.

  13. Safer disclosure of HIV serostatus for women living with HIV who experience or fear violence: a systematic review.

    Science.gov (United States)

    Kennedy, Caitlin E; Haberlen, Sabina; Amin, Avni; Baggaley, Rachel; Narasimhan, Manjulaa

    2015-01-01

    Supporting individuals as they disclose their HIV serostatus may lead to a variety of individual and public health benefits. However, many women living with HIV are hesitant to disclose their HIV status due to fear of negative outcomes such as violence, abandonment, relationship dissolution and stigma. We conducted a systematic review of studies evaluating interventions to facilitate safer disclosure of HIV status for women living with HIV who experience or fear violence. Articles, conference abstracts and programme reports were included if they reported post-intervention evaluation results and were published before 1 April 2015. Searching was conducted through electronic databases for peer-reviewed articles and conference abstracts, reviewing websites of relevant organizations for grey literature, hand searching reference lists of included studies and contacting experts. Systematic methods were used for screening and data abstraction, which was conducted in duplicate. Study quality (rigor) was assessed with the Cochrane risk of bias tool. Two interventions met the inclusion criteria: the Safe Homes and Respect for Everyone cluster-randomized trial of combination HIV and intimate partner violence (IPV) services in Rakai, Uganda, and the South Africa HIV/AIDS Antenatal Post-Test Support study individual randomized trial of an enhanced counselling intervention for pregnant women undergoing HIV testing and counselling. Both programmes integrated screening for IPV into HIV testing services and trained counsellors to facilitate discussions about disclosure based on a woman's risk of violence. However, both were implemented as part of multiple-component interventions, making it impossible to isolate the impact of the safer disclosure components. The existing evidence base for interventions to facilitate safe HIV serostatus disclosure for women who experience or fear violence is limited. Development and implementation of new approaches and rigorous evaluation of safe

  14. Quantitative structure--property relationships for enhancing predictions of synthetic organic chemical removal from drinking water by granular activated carbon.

    Science.gov (United States)

    Magnuson, Matthew L; Speth, Thomas F

    2005-10-01

    Granular activated carbon is a frequently explored technology for removing synthetic organic contaminants from drinking water sources. The success of this technology relies on a number of factors based not only on the adsorptive properties of the contaminant but also on properties of the water itself, notably the presence of substances in the water which compete for adsorption sites. Because it is impractical to perform field-scale evaluations for all possible contaminants, the pore surface diffusion model (PSDM) has been developed and used to predict activated carbon column performance using single-solute isotherm data as inputs. Many assumptions are built into this model to account for kinetics of adsorption and competition for adsorption sites. This work further evaluates and expands this model, through the use of quantitative structure-property relationships (QSPRs) to predict the effect of natural organic matter fouling on activated carbon adsorption of specific contaminants. The QSPRs developed are based on a combination of calculated topographical indices and quantum chemical parameters. The QSPRs were evaluated in terms of their statistical predictive ability,the physical significance of the descriptors, and by comparison with field data. The QSPR-enhanced PSDM was judged to give results better than what could previously be obtained.

  15. Protein structure refinement using a quantum mechanics-based chemical shielding predictor.

    Science.gov (United States)

    Bratholm, Lars A; Jensen, Jan H

    2017-03-01

    The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ , 2016, 3, e1344) is of comparable accuracy to empirical chemical shift predictors after chemical shift-based structural refinement that removes small structural errors. We present a method by which quantum chemistry based predictions of isotropic chemical shielding values (ProCS15) can be used to refine protein structures using Markov Chain Monte Carlo (MCMC) simulations, relating the chemical shielding values to the experimental chemical shifts probabilistically. Two kinds of MCMC structural refinement simulations were performed using force field geometry optimized X-ray structures as starting points: simulated annealing of the starting structure and constant temperature MCMC simulation followed by simulated annealing of a representative ensemble structure. Annealing of the CHARMM structure changes the CA-RMSD by an average of 0.4 Å but lowers the chemical shift RMSD by 1.0 and 0.7 ppm for CA and N. Conformational averaging has a relatively small effect (0.1-0.2 ppm) on the overall agreement with carbon chemical shifts but lowers the error for nitrogen chemical shifts by 0.4 ppm. If an amino acid specific offset is included the ProCS15 predicted chemical shifts have RMSD values relative to experiments that are comparable to popular empirical chemical shift predictors. The annealed representative ensemble structures differ in CA-RMSD relative to the initial structures by an average of 2.0 Å, with >2.0 Å difference for six proteins. In four of the cases, the largest structural differences arise in structurally flexible regions of the protein as determined by NMR, and in the remaining two cases, the large structural

  16. Risky decisions despite counter evidence: modeling a culture of safer sexual practices.

    Science.gov (United States)

    Patel, Vimla L; Yoskowitz, Nicole A; Kaufman, David R; Gutnik, Lily A; Shortliffe, Edward H

    2005-01-01

    To create a culture of safe practices, we need to understand how and under what conditions the public makes risky decisions about their health. Because risky sexual behaviors are known to be common in young adults, we investigated their decision making regarding sexual activities that could incur a high risk of HIV infection. Sixty young urban adults maintained journals for two weeks and were interviewed regarding condom use and sexual history. We characterized four patterns of condom use behavior: consistent (35.0%), inconsistent (16.7%), consistent to inconsistent (35.0%), and inconsistent to consistent (13.3%). Directionality of reasoning was analyzed in the explanations provided for condom use decisions. The consistent and inconsistent patterns were associated with data-driven heuristic reasoning, where behavior becomes automated and is associated with a high level of confidence in one's judgment. In the other two patterns, the shift in behavior was due to a significant event that influenced a change in directionality to explanation-based reasoning. We discuss these results within the framework of identifying potentially high-risk groups for whom customized intervention strategies (such as computer-based educational programs) can be used to reduce risk, thereby creating a culture of safer sexual practices.

  17. Insect-gene-activity detection system for chemical and biological warfare agents and toxic industrial chemicals

    Science.gov (United States)

    Mackie, Ryan S.; Schilling, Amanda S.; Lopez, Arturo M.; Rayms-Keller, Alfredo

    2002-02-01

    Detection of multiple chemical and biological weapons (CBW) agents and/or complex mixtures of toxic industrial chemicals (TIC) is imperative for both the commercial and military sectors. In a military scenario, a multi-CBW attack would create confusion, thereby delaying decontamination and therapeutic efforts. In the commercial sector, polluted sites invariably contain a mixture of TIC. Novel detection systems capable of detecting CBW and TIC are sorely needed. While it may be impossible to build a detector capable of discriminating all the possible combinations of CBW, a detection system capable of statistically predicting the most likely composition of a given mixture is within the reach of current emerging technologies. Aquatic insect-gene activity may prove to be a sensitive, discriminating, and elegant paradigm for the detection of CBW and TIC. We propose to systematically establish the expression patterns of selected protein markers in insects exposed to specific mixtures of chemical and biological warfare agents to generate a library of biosignatures of exposure. The predicting capabilities of an operational library of biosignatures of exposures will allow the detection of emerging novel or genetically engineered agents, as well as complex mixtures of chemical and biological weapons agents. CBW and TIC are discussed in the context of war, terrorism, and pollution.

  18. THE RELATIONSHIP BETWEEN SOCIAL, POLICY AND PHYSICAL VENUE FEATURES AND SOCIAL COHESION ON CONDOM USE FOR PREGNANCY PREVENTION AMONG SEX WORKERS: A SAFER INDOOR WORK ENVIRONMENT SCALE

    Science.gov (United States)

    Duff, Putu; Shoveller, Jean; Dobrer, Sabina; Ogilvie, Gina; Montaner, Julio; Chettiar, Jill; Shannon, Kate

    2015-01-01

    Background This study aims to: report on a newly developed ‘Safer Indoor Work Environmental Scale’ that characterizes the social, policy and physical features of indoor venues and social cohesion; and using this scale, longitudinally evaluate the association between these features on sex workers’ (SWs’) condom use for pregnancy prevention. Methods Drawing on a prospective open cohort of female SWs working in indoor venues, a newly-developed ‘Safer Indoor Work Environment Scale’ was used to build six multivariable models with generalized estimating equations (GEE), to determine the independent effects of social, policy and venue-based features and social cohesion on condom use. Results Of 588 indoor SWs, 63.6% used condoms for pregnancy prevention in the last month. In multivariable GEE analysis, the following venue-based features were significantly correlated with barrier contraceptive use for pregnancy prevention: managerial practices and venue safety policies (Adjusted Odds Ratio (AOR)=1.09; 95% Confidence Interval (95%CI) 1.01–1.17) access to sexual and reproductive health services/supplies (AOR=1.10; 95%CI 1.00–1.20) access to drug harm reduction (AOR=1.13; 95%CI 1.01–1.28), and social cohesion among workers (AOR=1.05; 95%CI 1.03–1.07). Access to security features was marginally associated with condom use (AOR=1.13; 95%CI 0.99–1.29). Conclusion The findings of the current study highlight how work environment and social cohesion among SWs are related to improved condom use. Given global calls for the decriminalization of sex work, and potential legislative reforms in Canada, this study points to the critical need for new institutional arrangements (e.g., legal and regulatory frameworks; labour standards) to support safer sex workplaces. PMID:25678713

  19. The relationship between social, policy and physical venue features and social cohesion on condom use for pregnancy prevention among sex workers: a safer indoor work environment scale.

    Science.gov (United States)

    Duff, Putu; Shoveller, Jean; Dobrer, Sabina; Ogilvie, Gina; Montaner, Julio; Chettiar, Jill; Shannon, Kate

    2015-07-01

    This study aims to report on a newly developed Safer Indoor Work Environmental Scale that characterises the social, policy and physical features of indoor venues and social cohesion; and using this scale, longitudinally evaluate the association between these features on sex workers' (SWs') condom use for pregnancy prevention. Drawing on a prospective open cohort of female SWs working in indoor venues, a newly developed Safer Indoor Work Environment Scale was used to build six multivariable models with generalised estimating equations (GEE), to determine the independent effects of social, policy and physical venue-based features and social cohesion on condom use. Of 588 indoor SWs, 63.6% used condoms for pregnancy prevention in the last month. In multivariable GEE analysis, the following venue-based features were significantly correlated with barrier contraceptive use for pregnancy prevention: managerial practices and venue safety policies (adjusted OR (AOR)=1.09; 95% CI 1.01 to 1.17), access to sexual and reproductive health services/supplies (AOR=1.10; 95% CI 1.00 to 1.20), access to drug harm reduction (AOR=1.13; 95% CI 1.01 to 1.28) and social cohesion among workers (AOR=1.05; 95% CI 1.03 to 1.07). Access to security features was marginally associated with condom use (AOR=1.13; 95% CI 0.99 to 1.29). The findings of the current study highlight how work environment and social cohesion among SWs are related to improved condom use. Given global calls for the decriminalisation of sex work, and potential legislative reforms in Canada, this study points to the critical need for new institutional arrangements (eg, legal and regulatory frameworks; labour standards) to support safer sex workplaces. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

  20. Characterization of chemical agent transport in paints.

    Science.gov (United States)

    Willis, Matthew P; Gordon, Wesley; Lalain, Teri; Mantooth, Brent

    2013-09-15

    A combination of vacuum-based vapor emission measurements with a mass transport model was employed to determine the interaction of chemical warfare agents with various materials, including transport parameters of agents in paints. Accurate determination of mass transport parameters enables the simulation of the chemical agent distribution in a material for decontaminant performance modeling. The evaluation was performed with the chemical warfare agents bis(2-chloroethyl) sulfide (distilled mustard, known as the chemical warfare blister agent HD) and O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate (VX), an organophosphate nerve agent, deposited on to two different types of polyurethane paint coatings. The results demonstrated alignment between the experimentally measured vapor emission flux and the predicted vapor flux. Mass transport modeling demonstrated rapid transport of VX into the coatings; VX penetrated through the aliphatic polyurethane-based coating (100 μm) within approximately 107 min. By comparison, while HD was more soluble in the coatings, the penetration depth in the coatings was approximately 2× lower than VX. Applications of mass transport parameters include the ability to predict agent uptake, and subsequent long-term vapor emission or contact transfer where the agent could present exposure risks. Additionally, these parameters and model enable the ability to perform decontamination modeling to predict how decontaminants remove agent from these materials. Published by Elsevier B.V.

  1. A safer, urea-based in situ hybridization method improves detection of gene expression in diverse animal species.

    Science.gov (United States)

    Sinigaglia, Chiara; Thiel, Daniel; Hejnol, Andreas; Houliston, Evelyn; Leclère, Lucas

    2018-02-01

    In situ hybridization is a widely employed technique allowing spatial visualization of gene expression in fixed specimens. It has greatly advanced our understanding of biological processes, including developmental regulation. In situ protocols are today routinely followed in numerous laboratories, and although details might change, they all include a hybridization step, where specific antisense RNA or DNA probes anneal to the target nucleic acid sequence. This step is generally carried out at high temperatures and in a denaturing solution, called hybridization buffer, commonly containing 50% (v/v) formamide - a hazardous chemical. When applied to the soft-bodied hydrozoan medusa Clytia hemisphaerica, we found that this traditional hybridization approach was not fully satisfactory, causing extensive deterioration of morphology and tissue texture which compromised our observation and interpretation of results. We thus tested alternative solutions for in situ detection of gene expression and, inspired by optimized protocols for Northern and Southern blot analysis, we substituted the 50% formamide with an equal volume of 8M urea solution in the hybridization buffer. Our new protocol not only yielded better morphologies and tissue consistency, but also notably improved the resolution of the signal, allowing more precise localization of gene expression and reducing aspecific staining associated with problematic areas. Given the improved results and reduced manipulation risks, we tested the urea protocol on other metazoans, two brachiopod species (Novocrania anomala and Terebratalia transversa) and the priapulid worm Priapulus caudatus, obtaining a similar reduction of aspecific probe binding. Overall, substitution of formamide by urea during in situ hybridization offers a safer alternative, potentially of widespread use in research, medical and teaching contexts. We encourage other workers to test this approach on their study organisms, and hope that they will also

  2. Syringaresinol: A Renewable and Safer Alternative to Bisphenol A for Epoxy-Amine Resins.

    Science.gov (United States)

    Janvier, Marine; Hollande, Louis; Jaufurally, Abdus Samad; Pernes, Miguel; Ménard, Raphaël; Grimaldi, Marina; Beaugrand, Johnny; Balaguer, Patrick; Ducrot, Paul-Henri; Allais, Florent

    2017-02-22

    A renewable bisepoxide, SYR-EPO, was prepared from syringaresinol, a naturally occurring bisphenol deriving from sinapic acid, by using a chemo-enzymatic synthetic pathway. Estrogenic activity tests revealed no endocrine disruption for syringaresinol. Its glycidylation afforded SYR-EPO with excellent yield and purity. This biobased, safe epoxy precursor was then cured with conventional and renewable diamines for the preparation of epoxy-amine resins. The resulting thermosets were thermally and mechanically characterized. Thermal analyses of these new resins showed excellent thermal stabilities (T d5 % =279-309 °C) and T g ranging from 73 to 126 °C, almost reaching the properties of those obtained with the diglycidylether of bisphenol A (DGEBA), extensively used in the polymer industry (T d5 % =319 °C and T g =150 °C for DGEBA/isophorone diamine resins). Degradation studies in NaOH and HCl aqueous solutions also highlighted the robustness of the syringaresinol-based resins, similar to bisphenol A (BPA). All these results undoubtedly confirmed the potential of syringaresinol as a greener and safer substitute for BPA. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Waste dissolution with chemical reaction, diffusion and advection

    International Nuclear Information System (INIS)

    Chambre, P.L.; Kang, C.H.; Lee, W.W.L.; Pigford, T.H.

    1987-06-01

    This paper extends the mass-transfer analysis to include the effect of advective transport in predicting the steady-state dissolution rate, with a chemical-reaction-rate boundary condition at the surface of a waste form of arbitrary shape. This new theory provides an analytic means of predicting the ground-water velocities at which dissolution rate in a geologic environment will be governed entirely to the chemical reaction rate. As an illustration, we consider the steady-state potential flow of ground water in porous rock surrounding a spherical waste solid. 3 refs., 2 figs

  4. Chemicals Industry New Process Chemistry Roadmap

    Energy Technology Data Exchange (ETDEWEB)

    none,

    2000-08-01

    The Materials Technology I workshop was held in November 1998 to address future research needs for materials technology that will support the chemical industry. Areas covered included disassembly, recovery, reuse and renewable technology; new materials; and materials measurement and characterization. The Materials Technology II workshop was held in September 1999 and covered additives, modeling and prediction and an additional segment on new materials. Materials Technology Institute (MTI) for the Chemical Process Industries, Inc. and Air Products & Chemicals lead the workshops. The Materials Technology Roadmap presents the results from both workshops.

  5. In Silico Prediction of Toxicokinetic Parameters for Environmentally Relevant Chemicals for Risk-Based Prioritization

    Science.gov (United States)

    Toxicokinetic (TK) models can address an important component of chemical risk assessments by helping bridge the gap between chemical exposure and measured toxicity endpoints. The metabolic clearance rate (CLint) and fraction of a chemical unbound by plasma proteins (Fub) are crit...

  6. Chemical equilibration due to heavy Hagedorn states

    International Nuclear Information System (INIS)

    Greiner, C; Koch-Steinheimer, P; Liu, F M; Shovkovy, I A; Stoecker, H

    2005-01-01

    A scenario of heavy resonances, called massive Hagedorn states, is proposed which exhibits a fast (t ∼ 1 fm/c) chemical equilibration of (strange) baryons and anti-baryons at the QCD critical temperature T c . For relativistic heavy ion collisions this scenario predicts that hadronization is followed by a brief expansion phase during which the equilibration rate is higher than the expansion rate, so that baryons and antibaryons reach chemical equilibrium before chemical freeze-out occurs

  7. Definition of the applicability domain of the Short Time Exposure (STE) test for predicting the eye irritation of chemicals.

    Science.gov (United States)

    Hayashi, Kazuhiko; Abo, Takayuki; Nukada, Yuko; Sakaguchi, Hitoshi

    2013-05-01

    The Short Time Exposure (STE) test is a simple and easy-to-perform in vitro eye irritation test, that uses the viability of SIRC cells (a rabbit corneal cell line) treated for five minutes as the endpoint. In this study, our goal was to define the applicability domain of the STE test, based on the results obtained with a set of 113 substances. To achieve this goal, chemicals were selected to represent both different chemical classes and different chemical properties, as well as to cover, in a balanced manner, the categories of eye irritation potential according to the Globally Harmonised System (GHS). Accuracy analysis indicated that the rates of false negatives for organic/inorganic salts (75.0%), hydrocarbons (33.3%) and alcohols (23.5%) were high. Many of the false negative results were for solid substances. It is noteworthy that no surfactant resulted in a false negative result in the STE test. Further examination of the physical property data and performance showed a significant improvement in the predictive accuracy, when substances with vapour pressures over 6kPa were excluded from the analyses. Our results indicate that several substances - i.e. certain solids such as salts, alcohols, hydrocarbons, and volatile substances with a vapour pressure over 6kPa - do not fall within the applicability domain of the STE test. Overall, we are encouraged by the performance and improved accuracy of the STE test. 2013 FRAME.

  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. Consensus models to predict endocrine disruption for all human-exposure chemicals (AAAS Annual Meeting)

    Science.gov (United States)

    Humans are potentially exposed to tens of thousands of man-made chemicals in the environment. It is well known that some environmental chemicals mimic natural hormones and thus have the potential to be endocrine disruptors. Most of these environmental chemicals have never been te...

  10. NONLINEAR MODEL PREDICTIVE CONTROL OF CHEMICAL PROCESSES

    Directory of Open Access Journals (Sweden)

    SILVA R. G.

    1999-01-01

    Full Text Available A new algorithm for model predictive control is presented. The algorithm utilizes a simultaneous solution and optimization strategy to solve the model's differential equations. The equations are discretized by equidistant collocation, and along with the algebraic model equations are included as constraints in a nonlinear programming (NLP problem. This algorithm is compared with the algorithm that uses orthogonal collocation on finite elements. The equidistant collocation algorithm results in simpler equations, providing a decrease in computation time for the control moves. Simulation results are presented and show a satisfactory performance of this algorithm.

  11. Cheminformatics Analysis of EPA ToxCast Chemical Libraries ...

    Science.gov (United States)

    An important goal of toxicology research is the development of robust methods that use in vitro and chemical structure information to predict in vivo toxicity endpoints. The US EPA ToxCast program is addressing this goal using ~600 in vitro assays to create bioactivity profiles on a set of 320 compounds, mostly pesticide actives, that have well characterized in vivo toxicity. These 320 compounds (EPA-320 set evaluated in Phase I of ToxCast) are a subset of a much larger set of ~10,000 candidates that are of interest to the EPA (called here EPA-10K). Predictive models of in vivo toxicity are being constructed from the in vitro assay data on the EPA-320 chemical set. These models require validation on additional chemicals prior to wide acceptance, and this will be carried out by evaluating compounds from EPA-10K in Phase II of ToxCast. We have used cheminformatics approaches including clustering, data visualization, and QSAR to develop models for EPA-320 that could help prioritizing EPA-10K validation chemicals. Both chemical descriptors, as well as calculated physicochemical properties have been used. Compounds from EPA-10K are prioritized based on their similarity to EPA-320 using different similarity metrics, with similarity thresholds defining the domain of applicability for the predictive models built for EPA-320 set. In addition, prioritized lists of compounds of increasing dissimilarity from the EPA-320 have been produced, to test the ability of the EPA-320

  12. Leverage Aversion and Risk Parity

    DEFF Research Database (Denmark)

    Asness, Clifford; Frazzini, Andrea; Heje Pedersen, Lasse

    2012-01-01

    The authors show that leverage aversion changes the predictions of modern portfolio theory: Safer assets must offer higher risk-adjusted returns than riskier assets. Consuming the high risk-adjusted returns of safer assets requires leverage, creating an opportunity for investors with the ability...... to apply leverage. Risk parity portfolios exploit this opportunity by equalizing the risk allocation across asset classes, thus overweighting safer assets relative to their weight in the market portfolio....

  13. Estimating surface water concentrations of “down-the-drain” chemicals in China using a global model

    International Nuclear Information System (INIS)

    Whelan, M.J.; Hodges, J.E.N.; Williams, R.J.; Keller, V.D.J.; Price, O.R.; Li, M.

    2012-01-01

    Predictions of surface water exposure to “down-the-drain” chemicals are presented which employ grid-based spatially-referenced data on average monthly runoff, population density, country-specific per capita domestic water and substance use rates and sewage treatment provision. Water and chemical load are routed through the landscape using flow directions derived from digital elevation data, accounting for in-stream chemical losses using simple first order kinetics. Although the spatial and temporal resolution of the model are relatively coarse, the model still has advantages over spatially inexplicit “unit-world” approaches, which apply arbitrary dilution factors, in terms of predicting the location of exposure hotspots and the statistical distribution of concentrations. The latter can be employed in probabilistic risk assessments. Here the model was applied to predict surface water exposure to “down-the-drain” chemicals in China for different levels of sewage treatment provision. Predicted spatial patterns of concentration were consistent with observed water quality classes for China. - Highlights: ► A global-scale model of “down-the-drain” chemical concentrations is presented. ► The model was used to predict spatial patterns of exposure in China. ► Predictions were consistent with observed water quality classes. ► The model can identify hotspots and statistical distributions of concentrations. - A global-scale model was used to predict spatial patterns of “down-the-drain” chemical concentrations in China. Predictions were consistent with observed water quality classes, demonstrating the potential value of the model.

  14. Evaluation of tunnel seismic prediction (TSP) result using the Japanese highway rock mass classification system for Pahang-Selangor Raw Water Transfer Tunnel

    Science.gov (United States)

    Von, W. C.; Ismail, M. A. M.

    2017-10-01

    The knowing of geological profile ahead of tunnel face is significant to minimize the risk in tunnel excavation work and cost control in preventative measure. Due to mountainous area, site investigation with vertical boring is not recommended to obtain the geological profile for Pahang-Selangor Raw Water Transfer project. Hence, tunnel seismic prediction (TSP) method is adopted to predict the geological profile ahead of tunnel face. In order to evaluate the TSP results, IBM SPSS Statistic 22 is used to run artificial neural network (ANN) analysis to back calculate the predicted Rock Grade Points (JH) from actual Rock Grade Points (JH) using Vp, Vs and Vp/Vs from TSP. The results show good correlation between predicted Rock Grade points and actual Rock Grade Points (JH). In other words, TSP can provide geological profile prediction ahead of tunnel face significantly while allowing continuously TBM excavation works. Identifying weak zones or faults ahead of tunnel face is crucial for preventative measures to be carried out in advance for a safer tunnel excavation works.

  15. Chemical pesticides and human health: The urgent need for a new concept in agriculture

    Directory of Open Access Journals (Sweden)

    Polyxeni Nicolopoulou-Stamati

    2016-07-01

    Full Text Available The industrialization of the agricultural sector has increased the chemical burden on natural ecosystems. Pesticides are agrochemicals used in agricultural lands, public health programs and urban green areas in order to protect plants and humans from various diseases. However, due to their known ability to cause a large number of negative health and environmental effects, their side effects can be an important environmental health risk factor. The urgent need for a more sustainable and ecological approach has produced many innovative ideas, among them agriculture reforms and food production implementing sustainable practice evolving to food sovereignty. It is more obvious than ever that the society needs the implementation of a new agricultural concept regarding food production which is safer for man and the environment, and to this end, steps such as the declaration of Nyéléni have been taken.

  16. Modeling food matrix effects on chemical reactivity: Challenges and perspectives.

    Science.gov (United States)

    Capuano, Edoardo; Oliviero, Teresa; van Boekel, Martinus A J S

    2017-06-29

    The same chemical reaction may be different in terms of its position of the equilibrium (i.e., thermodynamics) and its kinetics when studied in different foods. The diversity in the chemical composition of food and in its structural organization at macro-, meso-, and microscopic levels, that is, the food matrix, is responsible for this difference. In this viewpoint paper, the multiple, and interconnected ways the food matrix can affect chemical reactivity are summarized. Moreover, mechanistic and empirical approaches to explain and predict the effect of food matrix on chemical reactivity are described. Mechanistic models aim to quantify the effect of food matrix based on a detailed understanding of the chemical and physical phenomena occurring in food. Their applicability is limited at the moment to very simple food systems. Empirical modeling based on machine learning combined with data-mining techniques may represent an alternative, useful option to predict the effect of the food matrix on chemical reactivity and to identify chemical and physical properties to be further tested. In such a way the mechanistic understanding of the effect of the food matrix on chemical reactions can be improved.

  17. Modeling of turbulent chemical reaction

    Science.gov (United States)

    Chen, J.-Y.

    1995-01-01

    Viewgraphs are presented on modeling turbulent reacting flows, regimes of turbulent combustion, regimes of premixed and regimes of non-premixed turbulent combustion, chemical closure models, flamelet model, conditional moment closure (CMC), NO(x) emissions from turbulent H2 jet flames, probability density function (PDF), departures from chemical equilibrium, mixing models for PDF methods, comparison of predicted and measured H2O mass fractions in turbulent nonpremixed jet flames, experimental evidence of preferential diffusion in turbulent jet flames, and computation of turbulent reacting flows.

  18. Prediction of cereal feed value by near infrared spectroscopy

    DEFF Research Database (Denmark)

    Jørgensen, Johannes Ravn

    . NIRS is therefore appropriate as a quick method for the determination of FEsv and FEso, since it is rapid (approximately 1 minute per measurement of a ground test) and cheap. The aim is to develop a rapid method to analyse grain feed value. This will contribute to highlight the opportunities...... feed, a possible tool to assess the feed value of new varieties in the variety testing and a useful, cheap and rapid tool for cereal breeders. A bank of 1213 grain samples of wheat, triticale, barley and rye, and related chemical reference analyses to describe the feed value have been established...... with the error in the chemical analysis. Prediction error by NIRS prediction of feed value has been shown to be above the error of the chemical measurement. The conclusion is that it has proved possible to predict the feed value in cereals with NIRS quickly and cheaply, but prediction error with this method...

  19. In vitro Perturbations of Targets in Cancer Hallmark Processes Predict Rodent Chemical Carcinogenesis

    Science.gov (United States)

    Thousands of untested chemicals in the environment require efficient characterization of carcinogenic potential in humans. A proposed solution is rapid testing of chemicals using in vitro high-throughput screening (HTS) assays for targets in pathways linked to disease processes ...

  20. Prediction Of pKa From Chemical Structure Using Free And Open-Source Tools

    Science.gov (United States)

    The ionization state of a chemical, reflected in pKa values, affects lipophilicity, solubility, protein binding and the ability of a chemical to cross the plasma membrane. These properties govern the pharmacokinetic parameters such as absorption, distribution, metabolism, excreti...

  1. The AOP framework and causality: Meeting chemical risk ...

    Science.gov (United States)

    Chemical safety assessments are expanding from a focus on a few chemicals (or chemical mixtures) to the broader “universe” of thousands, if not hundreds of thousands of substances that potentially could impact humans or the environment. This is exemplified in regulatory activities such as the REACH program in Europe, or the recent reauthorization of TSCA in the US, which require consideration of the potential impacts of a much greater number of chemicals than in the past. The data needed to address these types of legislated mandates cannot realistically be obtained solely through using the whole animal testing approaches historically employed for chemical risk assessment. Rather, there needs to be an increased emphasis on cost-effective tools that enable robust prediction of potential chemical impacts when empirical data are lacking. Concurrent with the realization that predictive methods will need to play an increasingly prominent role in regulatory toxicology has been the recent explosion in technology in the biological sciences enabling collection of large amounts of pathway-based molecular and biochemical data. For example, genomic techniques and high-throughput (robotic-based) in vitro testing enable the generation of knowledge concerning the effects of chemical perturbation on biological systems in an increasingly efficient and rapid manner. However, a pressing need stemming from these technological advances is the ability to actually apply th

  2. 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...

  3. Predicting the sensitivity of populations from individual exposure to chemicals: the role of ecological interactions.

    Science.gov (United States)

    Gabsi, Faten; Schäffer, Andreas; Preuss, Thomas G

    2014-07-01

    Population responses to chemical stress exposure are influenced by nonchemical, environmental processes such as species interactions. A realistic quantification of chemical toxicity to populations calls for the use of methodologies that integrate these multiple stress effects. The authors used an individual-based model for Daphnia magna as a virtual laboratory to determine the influence of ecological interactions on population sensitivity to chemicals with different modes of action on individuals. In the model, hypothetical chemical toxicity targeted different vital individual-level processes: reproduction, survival, feeding rate, or somatic growth rate. As for species interactions, predatory and competition effects on daphnid populations were implemented following a worst-case approach. The population abundance was simulated at different food levels and exposure scenarios, assuming exposure to chemical stress solely or in combination with either competition or predation. The chemical always targeted one vital endpoint. Equal toxicity-inhibition levels differently affected the population abundance with and without species interactions. In addition, population responses to chemicals were highly sensitive to the environmental stressor (predator or competitor) and to the food level. Results show that population resilience cannot be attributed to chemical stress only. Accounting for the relevant ecological interactions would reduce uncertainties when extrapolating effects of chemicals from individuals to the population level. Validated population models should be used for a more realistic risk assessment of chemicals. © 2014 SETAC.

  4. Identification of novel target genes for safer and more specific control of root-knot nematodes from a pan-genome mining.

    Directory of Open Access Journals (Sweden)

    Etienne G J Danchin

    2013-10-01

    Full Text Available Root-knot nematodes are globally the most aggressive and damaging plant-parasitic nematodes. Chemical nematicides have so far constituted the most efficient control measures against these agricultural pests. Because of their toxicity for the environment and danger for human health, these nematicides have now been banned from use. Consequently, new and more specific control means, safe for the environment and human health, are urgently needed to avoid worldwide proliferation of these devastating plant-parasites. Mining the genomes of root-knot nematodes through an evolutionary and comparative genomics approach, we identified and analyzed 15,952 nematode genes conserved in genomes of plant-damaging species but absent from non target genomes of chordates, plants, annelids, insect pollinators and mollusks. Functional annotation of the corresponding proteins revealed a relative abundance of putative transcription factors in this parasite-specific set compared to whole proteomes of root-knot nematodes. This may point to important and specific regulators of genes involved in parasitism. Because these nematodes are known to secrete effector proteins in planta, essential for parasitism, we searched and identified 993 such effector-like proteins absent from non-target species. Aiming at identifying novel targets for the development of future control methods, we biologically tested the effect of inactivation of the corresponding genes through RNA interference. A total of 15 novel effector-like proteins and one putative transcription factor compatible with the design of siRNAs were present as non-redundant genes and had transcriptional support in the model root-knot nematode Meloidogyne incognita. Infestation assays with siRNA-treated M. incognita on tomato plants showed significant and reproducible reduction of the infestation for 12 of the 16 tested genes compared to control nematodes. These 12 novel genes, showing efficient reduction of parasitism when

  5. Advancing Consumer Product Composition and Chemical ...

    Science.gov (United States)

    This presentation describes EPA efforts to collect, model, and measure publically available consumer product data for use in exposure assessment. The development of the ORD Chemicals and Products database will be described, as will machine-learning based models for predicting chemical function. Finally, the talk describes new mass spectrometry-based methods for measuring chemicals in formulation and articles. This presentation is an invited talk to the ICCA-LRI workshop "Fit-For-Purpose Exposure Assessments For Risk-Based Decision Making". The talk will share EPA efforts to characterize the components of consumer products for use in exposure assessment with the international exposure science community.

  6. Numerical prediction of flow and mixing characteristics in CVCS chemical addition system

    International Nuclear Information System (INIS)

    Chang, K.S.

    1999-01-01

    A numerical result of the flow and mixing characteristics is presented for the flow field created by water injected into a cylindrical tank with an initially stationary fluid. The flow is relevant to the operation of the chemical addition system in the chemical and volume control system (CVCS) of nuclear power plants. This study was undertaken to provide a basis for modification of the previous design which gave a number of difficulties in installation and operation of the chemical addition system because it needs a special reciprocating pump with a high actual head. For the tank of length-to-diameter ratios (L/D) of 1, 2 and 3, each with and without a baffle inside, calculation results were obtained by solving the unsteady laminar two-dimensional elliptic forms of governing equations for the mass, momentum and species concentration. Finite-difference method was used to obtain discretization equations, and the SIMPLER solution algorithm was employed for the calculation procedure. Results showed that the baffle was very effective in enhancing the mixing in the tank, and that a baffle should be installed near the tank entrance in order to inject chemicals into the reactor coolant system (RCS) within the operating time required. (orig.)

  7. Chemical atomization of graphite by H+ ions

    International Nuclear Information System (INIS)

    Busharov, I.P.; Gorbatov, E.A.; Gusev, V.M.; Guseva, M.I.; Martynenko, Yu.V.

    A simple model of the mechanism of chemical atomization is given, on whose basis a decrease in chemical atomization is qualitatively predicted for high temperatures. Mass spectrometric investigations of the atomization products cited, which found CH 4 and CH 3 molecules during the irradiation of graphite and H + ions thereby confirmed the presence of chemical atomization. A relationship of S and temperature of graphite T during irradiation was obtained which showed a decrease in the coefficient of atomization of a high temperature. (U.S.)

  8. On-line prediction of chemical composition of semi-frozen ground beef by non-invasive NIR spectroscopy.

    Science.gov (United States)

    Tøgersen, G; Arnesen, J F; Nilsen, B N; Hildrum, K I

    2003-04-01

    The chemical composition of industrial scale batches of frozen beef was measured on-line during grinding by near infrared (NIR) reflectance spectroscopy. The MM55E filter based non-contact NIR instrument was mounted at the outlet of a meat grinder, and the fat, moisture and protein contents determined from the average of each filter reading throughout the grinding of the batch. The filters were selected from full spectra measurements to be as insensitive to water crystallization as possible. For on-line calibration and prediction, 55 beef batches of 400-800 kg in the range of 7.66-22.91% fat, 59.36-71.48% moisture, and 17.04-20.76% protein, were ground through 4 or 13 mm hole plates. The regression results, presented as root mean square error of cross validation (RMSECV) were between 0.48 and 1.11% for fat, 0.43 and 0.97% for moisture and 0.41 and 0.47% for protein.

  9. Gas and grain chemical composition in cold cores as predicted by the Nautilus three-phase model

    Science.gov (United States)

    Ruaud, Maxime; Wakelam, Valentine; Hersant, Franck

    2016-07-01

    We present an extended version of the two-phase gas-grain code NAUTILUS to the three-phase modelling of gas and grain chemistry of cold cores. In this model, both the mantle and the surface are considered as chemically active. We also take into account the competition among reaction, diffusion and evaporation. The model predictions are confronted to ice observations in the envelope of low-mass and massive young stellar objects as well as towards background stars. Modelled gas-phase abundances are compared to species observed towards TMC-1 (CP) and L134N dark clouds. We find that our model successfully reproduces the observed ice species. It is found that the reaction-diffusion competition strongly enhances reactions with barriers and more specifically reactions with H2, which is abundant on grains. This finding highlights the importance having a good approach to determine the abundance of H2 on grains. Consequently, it is found that the major N-bearing species on grains go from NH3 to N2 and HCN when the reaction-diffusion competition is taken into account. In the gas phase and before a few 105 yr, we find that the three-phase model does not have a strong impact on the observed species compared to the two-phase model. After this time, the computed abundances dramatically decrease due to the strong accretion on dust, which is not counterbalanced by the desorption less efficient than in the two-phase model. This strongly constrains the chemical age of cold cores to be of the order of few 105 yr.

  10. Estimation of chemical carcass composition from 8th rib characteristics with Belgian blue double-muscled bulls.

    Science.gov (United States)

    De Campeneere, S; Fiems, L O; Van de Voorde, G; Vanacker, J M; Boucque, C V; Demeyer, D I

    1999-01-01

    Characteristics from the 8th rib cut: chemical composition, tissue composition after dissection, specific gravity (SG) and m. longissimus thoracis (LT) composition, collected on 17 Belgian Blue double-muscled fattening bulls were used to generate equations for predicting chemical carcass composition. Carcass composition was best predicted from chemical analysis of the 8th rib cut and the empty body weight (EBW) of the bull. Carcass chemical fat content (CCF, kg) was predicted from the 8th rib cut fat content (ether extract, 8RF, kg) by the following regression: CCF=1.94+27.37 8RF (R(2)=0.957, RSD =9.89%). A higher coefficient was found for carcass water (CCW, kg) predicted from 8RF and EBW: CCW=-2.26+0.28 EBW-34.28 8RF (R(2)=0.997, RSD=1.48%). No parameter was found to improve the prediction of CCP from EBW solely: CCP=-0.86+0.08 EBW (R(2) =0.992, RSD=2.61%). Prediction equations based solely on LT composition had low R(2) values of between 0.38 and 0.67, whereas no significant equations were found using SG. However, equations based on EBW had R(2) values between 0.78 and 0.99. Chemical components of the 8th rib cut in combination with EBW are most useful in predicting the chemical composition of the carcass of Belgian-Blue double-muscled bulls.

  11. Chemical Stimulation of Engineered Geothermal Systems

    Energy Technology Data Exchange (ETDEWEB)

    Rose, Peter, E.

    2008-08-08

    The objective of this project is to design, develop and demonstrate methods for the chemical stimulation of candidate EGS reservoirs as well as the chemical treatment of mineral-scaled wellbores. First, a set of candidate chemical compounds capable of dissolving calcite was identified. A series of tests was then performed on each candidate in order to screen it for thermal stability and reactivity towards calcite. A detailed analysis was then performed on each compound that emerged from the screening tests in order to characterize its decay kinetics and reaction kinetics as functions of temperature and chemical composition. From among the compounds emerging from the laboratory studies, one compounds was chosen for a field experiment in order to verify the laboratory predictions.

  12. PREDICTION OF CHEMICAL AND PHYSICAL PROPERTIES OF RORAIMA SOILS BY NEAR INFRARED SPECTROSCOPY

    Directory of Open Access Journals (Sweden)

    Edmilson E. Silva

    2017-06-01

    Full Text Available Soils testing are time consuming and costly to operate, and can generate as high toxicity residues for the people or environment. Near Infrared Spectroscopy is one good alternative to replace conventional techniques, because it is fast – 60 seconds by sample, without producing residues and applicable to all soil properties, like physics and chemical properties. The objective of this study was to evaluate the NIR technique in quantifying various Roraima soil properties. Eighty-four soil samples collected in XI RCC soil profiles were analyzed for K and Na available, organic carbon, total nitrogen, Si, Fe and Al oxides and sand and clay contents by conventional and NIR techniques. NIR spectra were obtained in the range of 10000 cm-1 to 4000 cm-1, with spectral resolution of 4 cm-1. With the all bands were adjusted by calibration and validation models submitted to pre-treatments with the purpose of reducing the noise effect and the absence of linearity. Except in relation to the available K, calibration models had R2 values for calibration and validation above 80% for all other soil properties tested. It is concluded that the NIR technique had good predictive capacity of the soil properties tested, and can be used for any variable whose interpretation is obtained based on continuous value intervals. Keywords: soil testing; green chemistry; Amazon.

  13. Toxicity evaluation and prediction of toxic chemicals on activated sludge system.

    Science.gov (United States)

    Cai, Bijing; Xie, Li; Yang, Dianhai; Arcangeli, Jean-Pierre

    2010-05-15

    The gaps of data for evaluating toxicity of new or overloaded organic chemicals on activated sludge system resulted in the requirements for methodology of toxicity estimation. In this study, 24 aromatic chemicals typically existed in the industrial wastewater were selected and classified into three groups of benzenes, phenols and anilines. Their toxicity on activated sludge was then investigated. Two indexes of IC(50-M) and IC(50-S) were determined respectively from the respiration rates of activated sludge with different toxicant concentration at mid-term (24h) and short-term (30min) time intervals. Experimental results showed that the group of benzenes was the most toxic, followed by the groups of phenols and anilines. The values of IC(50-M) of the tested chemicals were higher than those of IC(50-S). In addition, quantitative structure-activity relationships (QSARs) models developed from IC(50-M) were more stable and accurate than those of IC(50-S). The multiple linear models based on molecular descriptors and K(ow) presented better reliability than single linear models based on K(ow). Among these molecular descriptors, E(lumo) was the most important impact factor for evaluation of mid-term toxicity. Copyright (c) 2009 Elsevier B.V. All rights reserved.

  14. Consideration on thermodynamic data for predicting solubility and chemical species of elements in groundwater. Part 2: Np, Pu

    International Nuclear Information System (INIS)

    Yamaguchi, Tetsuji

    2000-11-01

    The solubility determines the release of a radionuclide from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Complexations of the radionuclide by ligands in groundwater affect the interaction between radionuclides and geologic media, thus affect their migration behavior. It is essential to estimate the solubility and to predict the chemical species for the radionuclide based on thermodynamic data. The thermodynamic data of aqueous species and compounds were reviewed and compiled for Np and Pu. Thermodynamic data were reviewed with emphasis on the hydrolysis and carbonate complexation that can dominate the speciation in groundwater. Thermodynamic data for other species were selected based on existing databases. Thermodynamic data for other important elements are under investigation, thus shown in an appendix for temporary use. (author)

  15. An application of safer for the Upper East Fork Poplar Creek characterization area at the Oak Ridge Y-12 Plant, Oak Ridge, Tennessee

    International Nuclear Information System (INIS)

    Lutz, C.T.; Provost, C.A.

    1996-01-01

    The Streamlined Approach for Environmental Restoration (SAFER) has been applied at the US Department of Energy's Y-12 Plant in Oak Ridge, Tennessee. The Y-12 Plant is an operationally and hydrogeologically complex area located within the watershed of Upper East Fork Poplar Creek (UEFPC). The plant has been in operation since 1943 and nearly 175 potentially contaminated sites resulting from past waste management practices have been identified. The need to complete Remedial Investigations (RIs) for the sites in a timely and cost-effective manner has resulted in an approach that considers the entire watershed of UEFPC, which has been designated a open-quotes Characterization Areaclose quotes (CA). This approach emphasizes the watershed rather than individual sites, focuses on key questions and issues, and maximizes the use of existing data. The goal of this approach is to focus work toward the resolution of key questions and decisions necessary to complete the remediation of the CA. An evaluation of the potentially contaminated sites, the development of key questions, and the compilation and analysis of existing data are progressing. A SAFER workshop will be held in 1996, which will allow the project team and stakeholders to discuss the status of the RI, identify additional key questions and issues, and determine the activities necessary to complete the RI. This investigation demonstrates an approach to streamlining the RI process that could be applied successfully to other complex sites

  16. Should we consider steps with variable height for a safer stair negotiation in older adults?

    Science.gov (United States)

    Kunzler, Marcos R; da Rocha, Emmanuel S; Dos Santos, Christielen S; Ceccon, Fernando G; Priario, Liver A; Carpes, Felipe P

    2018-01-01

    Effects of exercise on foot clearances are important. In older adults variations in foot clearances during walking may lead to a fall, but there is a lack of information concerning stair negotiation in older adults. Whether a condition of post exercise changes foot clearances between steps of a staircase in older adults still unknown. To determine differences in clearances when older adults negotiate different steps of a staircase before and after a session of aerobic exercise. Kinematics data from 30 older adults were acquired and the toe and heel clearances were determined for each step. Clearances were compared between the steps. Smaller clearances were found at the highest step during ascending and descending, which was not changed by exercise. Smaller clearances suggest higher risk of tripping at the top of the staircase, regardless of exercise. A smaller step at the top of a short flight of stairs could reduce chances of tripping in older adults. It suggests that steps with variable height could make stair negotiation safer in older adults. This hypothesis should be tested in further studies.

  17. Universal LD50 predictions using deep learning

    Science.gov (United States)

    NICEATM Predictive Models for Acute Oral Systemic Toxicity LD50 entry Risa R. Sayre (sayre.risa@epa.gov) & Christopher M. Grulke Our approach uses an ensemble of multilayer perceptron regressions to predict rat acute oral LD50 values from chemical features. Features were genera...

  18. Predicting SVOC Emissions into Air and Foods in Support of ...

    Science.gov (United States)

    The release of semi-volatile organic compounds (SVOCs) from consumer articles may be a critical human exposure pathway. In addition, the migration of SVOCs from food packaging materials into foods may also be a dominant source of exposure for some chemicals. Here we describe recent efforts to characterize emission-related parameters for these exposure pathways to support prediction of aggregate exposures for thousands of chemicals For chemicals in consumer articles, Little et al. (2012) developed a screening-level indoor exposure prediction model which, for a given SVOC, principally depends on steady-state gas-phase concentrations (y0). We have developed a model that predicts y0 for SVOCs in consumer articles, allowing exposure predictions for 274 ToxCast chemicals. Published emissions data for 31 SVOCs found in flooring materials, provided a training set where both chemical-specific physicochemical properties, article specific formulation properties, and experimental design aspects were available as modeling descriptors. A linear regression yielded R2- and p- values of approximately 0.62 and 3.9E-05, respectively. A similar model was developed based upon physicochemical properties alone, since article information is often not available for a given SVOC or product. This latter model yielded R2 - and p- values of approximately 0.47 and 1.2E-10, respectively. Many SVOCs are also used as additives (e.g. plasticizers, antioxidants, lubricants) in plastic food pac

  19. Cybernetic prediction of inorganic compounds and its correlation with experiment

    International Nuclear Information System (INIS)

    Savitskiy, E.M.; Gribulya, V.B.; Kiselyova, N.N.

    1982-01-01

    Using known experimental examples and data on chemical elements, an approach was proposed, based on computer learning, to establish the regularities and to predict the character of interaction of components of physico-chemical systems of the type AB, A 2 B, and A 3 B. A review is given of the predicted compounds and phases in order to demonstrate the applicability of the method

  20. Consideration on thermodynamic data for predicting solubility and chemical species of elements in groundwater. Part 1: Tc, U, Am

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, Tetsuji; Takeda, Seiji [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1999-01-01

    The solubility determines the release of radionuclides from waste form and is used as a source term in radionuclide migration analysis in performance assessment of radioactive waste repository. Complexations of radionuclides by ligands in groundwater affect the interaction between radionuclides and geologic media, thus affect their migration behavior. Thermodynamic data for Tc, Am and U were reviewed and compiled to be used for predicting the solubility and chemical species in groundwater. Thermodynamic data were reviewed with emphasis on the hydrolysis and carbonate complexation that can dominate the speciation in typical groundwater. Thermodynamic data for other species were selected based on existing database. Thermodynamic data for other important elements are under investigation, thus shown in an appendix for temporary use. (author)

  1. Postprocessing for Air Quality Predictions

    Science.gov (United States)

    Delle Monache, L.

    2017-12-01

    In recent year, air quality (AQ) forecasting has made significant progress towards better predictions with the goal of protecting the public from harmful pollutants. This progress is the results of improvements in weather and chemical transport models, their coupling, and more accurate emission inventories (e.g., with the development of new algorithms to account in near real-time for fires). Nevertheless, AQ predictions are still affected at times by significant biases which stem from limitations in both weather and chemistry transport models. Those are the result of numerical approximations and the poor representation (and understanding) of important physical and chemical process. Moreover, although the quality of emission inventories has been significantly improved, they are still one of the main sources of uncertainties in AQ predictions. For operational real-time AQ forecasting, a significant portion of these biases can be reduced with the implementation of postprocessing methods. We will review some of the techniques that have been proposed to reduce both systematic and random errors of AQ predictions, and improve the correlation between predictions and observations of ground-level ozone and surface particulate matter less than 2.5 µm in diameter (PM2.5). These methods, which can be applied to both deterministic and probabilistic predictions, include simple bias-correction techniques, corrections inspired by the Kalman filter, regression methods, and the more recently developed analog-based algorithms. These approaches will be compared and contrasted, and strength and weaknesses of each will be discussed.

  2. Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological molecules.

    Science.gov (United States)

    Benassi, Enrico

    2017-01-15

    A number of programs and tools that simulate 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts using empirical approaches are available. These tools are user-friendly, but they provide a very rough (and sometimes misleading) estimation of the NMR properties, especially for complex systems. Rigorous and reliable ways to predict and interpret NMR properties of simple and complex systems are available in many popular computational program packages. Nevertheless, experimentalists keep relying on these "unreliable" tools in their daily work because, to have a sufficiently high accuracy, these rigorous quantum mechanical methods need high levels of theory. An alternative, efficient, semi-empirical approach has been proposed by Bally, Rablen, Tantillo, and coworkers. This idea consists of creating linear calibrations models, on the basis of the application of different combinations of functionals and basis sets. Following this approach, the predictive capability of a wider range of popular functionals was systematically investigated and tested. The NMR chemical shifts were computed in solvated phase at density functional theory level, using 30 different functionals coupled with three different triple-ζ basis sets. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  3. A stochastic approach to chemical evolution

    International Nuclear Information System (INIS)

    Copi, C.J.

    1997-01-01

    Observations of elemental abundances in the Galaxy have repeatedly shown an intrinsic scatter as a function of time and metallicity. The standard approach to chemical evolution does not attempt to address this scatter in abundances since only the mean evolution is followed. In this work, the scatter is addressed via a stochastic approach to solving chemical evolution models. Three simple chemical evolution scenarios are studied using this stochastic approach: a closed box model, an infall model, and an outflow model. These models are solved for the solar neighborhood in a Monte Carlo fashion. The evolutionary history of one particular region is determined randomly based on the star formation rate and the initial mass function. Following the evolution in an ensemble of such regions leads to the predicted spread in abundances expected, based solely on different evolutionary histories of otherwise identical regions. In this work, 13 isotopes are followed, including the light elements, the CNO elements, a few α-elements, and iron. It is found that the predicted spread in abundances for a 10 5 M circle-dot region is in good agreement with observations for the α-elements. For CN, the agreement is not as good, perhaps indicating the need for more physics input for low-mass stellar evolution. Similarly for the light elements, the predicted scatter is quite small, which is in contradiction to the observations of 3 He in HII regions. The models are tuned for the solar neighborhood so that good agreement with HII regions is not expected. This has important implications for low-mass stellar evolution and on using chemical evolution to determine the primordial light-element abundances in order to test big bang nucleosynthesis. copyright 1997 The American Astronomical Society

  4. Safety culture and the 5 steps to safer surgery: an intervention study.

    Science.gov (United States)

    Hill, M R; Roberts, M J; Alderson, M L; Gale, T C E

    2015-06-01

    Improvements in safety culture have been postulated as one of the mechanisms underlying the association between the introduction of the World Health Organisation (WHO) Surgical Safety Checklist with perioperative briefings and debriefings, and enhanced patient outcomes. The 5 Steps to Safer Surgery (5SSS) incorporates pre-list briefings, the three steps of the WHO Surgical Safety Checklist (SSC) and post-list debriefings in one framework. We aimed to identify any changes in safety culture associated with the introduction of the 5SSS in orthopaedic operating theatres. We assessed the safety culture in the elective orthopaedic theatres of a large UK teaching hospital before and after introduction of the 5SSS using a modified version of the Safety Attitude Questionnaire - Operating Room (SAQ-OR). Primary outcome measures were pre-post intervention changes in the six safety culture domains of the SAQ-OR. We also analysed changes in responses to two items regarding perioperative briefings. The SAQ-OR survey response rate was 80% (60/75) at baseline and 74% (53/72) one yr later. There were significant improvements in both the reported frequency (Pculture domain scores (Working Conditions, Perceptions of Management, Job Satisfaction, Safety Climate and Teamwork Climate) of the SAQ-OR (Pculture of elective orthopaedic operating theatres. © The Author 2015. Published by Oxford University Press on behalf of the British Journal of Anaesthesia. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  5. The nexus of nursing leadership and a culture of safer patient care.

    Science.gov (United States)

    Murray, Melanie; Sundin, Deborah; Cope, Vicki

    2018-03-01

    To explore the connection between +6 nursing leadership and enhanced patient safety. Critical reports from the Institute of Medicine in 1999 and Francis QC report of 2013 indicate that healthcare organisations, inclusive of nursing leadership, were remiss or inconsistent in fostering a culture of safety. The factors required to foster organisational safety culture include supportive leadership, effective communication, an orientation programme and ongoing training, appropriate staffing, open communication regarding errors, compliance to policy and procedure, and environmental safety and security. As nurses have the highest patient interaction, and leadership is discernible at all levels of nursing, nurse leaders are the nexus to influencing organisational culture towards safer practices. The position of this article was to explore the need to form a nexus between safety culture and leadership for the provision of safe care. Safety is crucial in health care for patient safety and patient outcomes. A culture of safety has been exposed as a major influence on patient safety practices, heavily influenced by leadership behaviours. The relationship between leadership and safety plays a pivotal role in creating positive safety outcomes for patient care. A safe culture is one nurtured by effective leadership. Patient safety is the responsibility of all healthcare workers, from the highest executive to the bedside nurse, thus effective leadership throughout all levels is essential in engaging staff to provide high quality care for the best possible patient outcomes. © 2017 John Wiley & Sons Ltd.

  6. Chemical denitration of aqueous nitrate solutions

    International Nuclear Information System (INIS)

    Burrill, K.A.

    1987-11-01

    The Plant for Active Waste Liquids (PAWL) at CRNL will immobilize in glass the fission products in waste from Mo-99 production. The nitrate ions in the waste can be destroyed by heating, but also by chemical reaction with formic acid (HCOOH). Since chemical denitration has several advantages over thermal denitration it was studied in the course of vitrification process development. Two free radical mechanisms are examined here to explain kinetic data on chemical denitration of nitric acid solutions with formic acid. One mechanism is applicable at > 1 mol/L HNO 3 and involves the formate radical (HCOO . ). The second mechanism holds at 3 and involves the hyponitrous radical (HNO . ). Mass balances for various species were written based on the law of mass action applied to the equations describing the reaction mechanism. Analytical and numerical solutions were obtained and compared. Literature data on batch denitration were used to determine some of the rate constants while others were set arbitrarily. Observed stoichiometry and trends in reactant concentrations are predicted accurately for batch data. There are no literature data to compare with the prediction of negligible induction time

  7. Chemical behaviour of zinc in cover gas environments

    International Nuclear Information System (INIS)

    Thorley, A.W; Blundell, A.; Lloyd, R.

    1987-01-01

    The possibility that enhancement of 65-Zn in the cover gas regions of reactor plant may increase levels of radioactivity and provide potential embrittlement situations has lead to a limited metallurgical and chemical investigation into how this element behaves in cover gas environments. This paper reports the chemical findings from those investigations and compare results obtained with those anticipated from thermodynamic predictions

  8. The effect of meteorological and chemical factors on the agreement between observations and predictions of fine aerosol composition in southwestern Ontario during BAQS-Met

    Science.gov (United States)

    Markovic, M. Z.; Hayden, K. L.; Murphy, J. G.; Makar, P. A.; Ellis, R. A.; Chang, R. Y.-W.; Slowik, J. G.; Mihele, C.; Brook, J.

    2011-04-01

    The Border Air Quality and Meteorology Study (BAQS-Met) was an intensive, collaborative field campaign during the summer of 2007 that investigated the effects of transboundary pollution, local pollution, and local meteorology on air quality in southwestern Ontario. This analysis focuses on the measurements of the inorganic constituents of particulate matter with diameter of less than 1 μm (PM1), with a specific emphasis on nitrate. We evaluate the ability of AURAMS, Environment Canada's chemical transport model, to represent regional air pollution in SW Ontario by comparing modelled aerosol inorganic chemical composition with measurements from Aerosol Mass Spectrometers (AMS) onboard the National Research Council (NRC) of Canada Twin Otter aircraft and at a ground site in Harrow, ON. The agreement between modelled and measured pNO3- at the ground site (observed mean (Mobs) = 0.50 μg m-3; modelled mean (Mmod) = 0.58 μg m-3; root mean square error (RSME) = 1.27 μg m-3) was better than aloft (Mobs = 0.32 μg m-3; Mmod = 0.09 μg m-3; RSME = 0.48 μg m-3). Possible reasons for discrepancies include errors in (i) emission inventories, (ii) atmospheric chemistry, (iii) predicted meteorological parameters, or (iv) gas/particle thermodynamics in the model framework. Using the inorganic thermodynamics model, ISORROPIA, in an offline mode, we find that the assumption of thermodynamic equilibrium is consistent with observations of gas and particle composition at Harrow. We develop a framework to assess the sensitivity of PM1 nitrate to meteorological and chemical parameters and find that errors in both the predictions of relative humidity and free ammonia (FA ≡ NH3(g) + pNH4+ - 2 · pSO42-) are responsible for the poor agreement between modelled and measured values.

  9. Air corona discharge chemical kinetics

    International Nuclear Information System (INIS)

    Kline, L.E.; Kanter, I.E.

    1984-01-01

    We have theoretically studied the initial chemical processing steps which occur in pulseless, negative, dc corona discharges in flowing air. A rate equation model is used because these discharges consist of a very small ionization zone near the pin with most of the pin-plane gap filled by a drift zone where both the electric field and the electron density are relatively uniform. The primary activated species are N 2 (A),O and O 2 (a 1 Δ). The predicted activated species density due to one discharge is 100 ppm per ms . mA cm 2 assuming E/n=60 Td. In pure, dry air the final product due to these activated species is primarily O 3 . The NO /sub x/ production is about 0.5 ppm per mA. In moist air there is an additional production of about 1.5 ppm per mA of HO /sub x/ species. The predicted ozone formation reactions will be ''intercepted'' when impurities are present in the air. Impurities present at densities below about 0.1% will react primarily with the activated species rather than with electrons. Hence the predicted activated species density provides an estimate of the potential chemical processing performance of the discharge

  10. Exposure assessment of a cyclist to particles and chemical elements.

    Science.gov (United States)

    Ramos, C A; Silva, J R; Faria, T; Wolterbeek, T H; Almeida, S M

    2017-05-01

    Cycle paths can be used as a route for active transportation or simply to cycle for physical activity and leisure. However, exposure to air pollutants can be boosted while cycling, in urban environments, due to the proximity to vehicular emissions and elevated breathing rates. The objective of this work was to assess the exposure of a cyclist to particles and to chemical elements by combining real-time aerosol mass concentration reading equipment and biomonitoring techniques. PM 10 and PM 2.5 were measured on three cycle paths located in Lisbon, during weekdays and weekends and during rush hours and off-peak hours resulting in a total of 60 campaigns. Lichens were exposed along cycle paths for 3 months, and their element contents were measured by instrumental neutron activation analysis using the k 0 methodology (k 0 -INAA). Using a bicycle commute route of lower traffic intensity and avoiding rush hours or other times with elevated vehicular congestion facilitate a reduction in exposure to pollutants. The implementation of cycle paths in cities is important to stimulate physical activity and active transportation; however, it is essential to consider ambient air and pollutant sources to create safer infrastructures.

  11. Safer Roads: Comparisons Between Road Assessment Program and Composite Road Safety Index Method

    Directory of Open Access Journals (Sweden)

    Mohd Razelan Intan Suhana

    2017-01-01

    Full Text Available In most countries, crash statistics have becoming very crucial in evaluating road’s safety level. In Malaysia, these data are very important in deciding crash-prone areas known as black spot where specific road improvements plan will be proposed. However due to the unavailability of reliable crash data in many developing countries, appropriate road maintenance measures are facing great troubles. In light of that, several proactive methods in defining road’s safety level such as Road Assessment Program (RAP have emerged. This research aim to compare two proactive methods that have been tested in Malaysian roads ; road assessment program and road environment risk index which was developed based on composite index theory in defining road’s safety level. Composite road environment risk index was combining several crucial environment indicators, assigning weight and aggregating the individual index together to form a single value representing the road’s safety level. Based on the results, it can be concluded that both road assessment program and composite road environment risk index are contradicted in six different ways such as type of speed used, type of analysis used and their final outcomes. However, with an aim to promote safer roads, these two methods can be used concurrently as the outcomes in both methods seems to fulfil each other’s gap very well.

  12. Predicting the carcinogenicity of chemicals with alternative approaches: recent advances.

    Science.gov (United States)

    Benigni, Romualdo

    2014-09-01

    Alternative approaches to the rodent bioassay are necessary for early identification of problematic drugs and biocides during the development process, and are the only practicable tool for assessing environmental chemicals with no or adequate safety documentation. This review informs on: i) the traditional prescreening through genotoxicity testing; ii) an integrative approach that assesses DNA-reactivity and ability to disorganize tissues; iii) new applications of omics technologies (ToxCast/Tox21 project); iv) a pragmatic approach aimed at filling data gaps by intrapolating/extrapolating from similar chemicals (read-across, category formation). The review also approaches the issue of the concerns about false-positive and false-negative results that prevents a wider acceptance and use of alternatives. The review addresses strengths and limitations of various proposals, and concludes on the need of differential approaches to the issue of false negatives and false positives. False negatives can be eliminated or reduced below the variability of the animal assay with conservative quantitative structure-activity relationships or in vitro tests; false positives can be cleared with ad hoc mechanistically based follow-ups. This framework can permit a reduction of animal testing and a better protection of human health.

  13. Streamlined Approach for Environmental Restoration (SAFER) Plan for Corrective Action Unit 539: Area 25 and Area 26 Railroad Tracks, Nevada Test Site, Nevada, Revision 0

    Energy Technology Data Exchange (ETDEWEB)

    Mark Krauss

    2010-06-01

    This Streamlined Approach for Environmental Restoration (SAFER) Plan addresses the actions needed to achieve closure for Corrective Action Unit (CAU) 539, Areas 25 and 26 Railroad Tracks, as identified in the Federal Facility Agreement and Consent Order (FFACO). A modification to the FFACOwas approved in May 2010 to transfer the two Railroad Tracks corrective action sites (CASs) from CAU 114 into CAU539. The two CASs are located in Areas 25 and 26 of the Nevada Test Site: • 25-99-21, Area 25 Railroad Tracks • 26-99-05, Area 26 Railroad Tracks This plan provides the methodology for field activities needed to gather the necessary information for closing the two CASs. There is sufficient information and process knowledge from historical documentation and investigations of similar sites regarding the expected nature and extent of potential contaminants to recommend closure of the CAU 539 Railroad Tracks CASs using the SAFER process. Additional information will be obtained by conducting a field investigation before selecting the appropriate corrective action for each CAS. The results of the field investigation should support a defensible recommendation that no further corrective action is necessary. If it is determined that complete clean closure cannot be accomplished during the SAFER, then a hold point will have been reached and the Nevada Division of Environmental Protection (NDEP) will be consulted to determine whether the remaining contamination will be closed under the alternative corrective action of closure in place with use restrictions. This will be presented in a closure report that will be prepared and submitted to the NDEP for review and approval. The sites will be investigated based on the data quality objectives (DQOs) developed on December 14, 2009, by representatives of U.S.Department of Energy (DOE), National Nuclear Security Administration Nevada Site Office; Navarro Nevada Environmental Services, LLC (NNES); and National Security Technologies

  14. Consequence and Resilience Modeling for Chemical Supply Chains

    Science.gov (United States)

    Stamber, Kevin L.; Vugrin, Eric D.; Ehlen, Mark A.; Sun, Amy C.; Warren, Drake E.; Welk, Margaret E.

    2011-01-01

    The U.S. chemical sector produces more than 70,000 chemicals that are essential material inputs to critical infrastructure systems, such as the energy, public health, and food and agriculture sectors. Disruptions to the chemical sector can potentially cascade to other dependent sectors, resulting in serious national consequences. To address this concern, the U.S. Department of Homeland Security (DHS) tasked Sandia National Laboratories to develop a predictive consequence modeling and simulation capability for global chemical supply chains. This paper describes that capability , which includes a dynamic supply chain simulation platform called N_ABLE(tm). The paper also presents results from a case study that simulates the consequences of a Gulf Coast hurricane on selected segments of the U.S. chemical sector. The case study identified consequences that include impacted chemical facilities, cascading impacts to other parts of the chemical sector. and estimates of the lengths of chemical shortages and recovery . Overall. these simulation results can DHS prepare for and respond to actual disruptions.

  15. Polymer Exemption for New Chemicals under the Toxic Substances Control Act (TSCA)

    Science.gov (United States)

    EPA has established an exemption for certain polymers to encourage manufacturers to make safer polymers. To learn more about this exemption, eligibility, and it's requirements, read this overview of the exemption.

  16. Green Chemistry with Microwave Energy

    Science.gov (United States)

    Green chemistry utilizes a set of 12 principles that reduces or eliminates the use or generation of hazardous substances in the design, manufacture, and applications of chemical products (1). This newer chemical approach protects the environment by inventing safer and eco-friendl...

  17. The challenge of predicting problematic chemicals using a decision analysis tool: Triclosan as a case study.

    Science.gov (United States)

    Perez, Angela L; Gauthier, Alison M; Ferracini, Tyler; Cowan, Dallas M; Kingsbury, Tony; Panko, Julie

    2017-01-01

    Manufacturers lack a reliable means for determining whether a chemical will be targeted for deselection from their supply chain. In this analysis, 3 methods for determining whether a specific chemical (triclosan) would meet the criteria necessary for being targeted for deselection are presented. The methods included a list-based approach, use of a commercially available chemical assessment software tool run in 2 modes, and a public interest evaluation. Our results indicated that triclosan was included on only 6 of the lists reviewed, none of which were particularly influential in chemical selection decisions. The results from the chemical assessment tool evaluations indicated that human and ecological toxicity for triclosan is low and received scores indicating that the chemical would be considered of low concern. However, triclosan's peak public interest tracked several years in advance of increased regulatory scrutiny of this chemical suggesting that public pressure may have been influential in deselection decisions. Key data gaps and toxicity endpoints not yet regulated such as endocrine disruption potential or phototoxicity, but that are important to estimate the trajectory for deselection of a chemical, are discussed. Integr Environ Assess Manag 2017;13:198-207. © 2016 SETAC. © 2016 SETAC.

  18. Continuum-Kinetic Hybrid Framework for Chemically Reacting Flows

    Data.gov (United States)

    National Aeronautics and Space Administration — Predictive modeling of chemically reacting flows is essential for the design and optimization of future hypersonic vehicles. During atmospheric re-entry, complex...

  19. Modeling for prediction of restrained shrinkage effect in concrete repair

    International Nuclear Information System (INIS)

    Yuan Yingshu; Li Guo; Cai Yue

    2003-01-01

    A general model of autogenous shrinkage caused by chemical reaction (chemical shrinkage) is developed by means of Arrhenius' law and a degree of chemical reaction. Models of tensile creep and relaxation modulus are built based on a viscoelastic, three-element model. Tests of free shrinkage and tensile creep were carried out to determine some coefficients in the models. Two-dimensional FEM analysis based on the models and other constitutions can predict the development of tensile strength and cracking. Three groups of patch-repaired beams were designed for analysis and testing. The prediction from the analysis shows agreement with the test results. The cracking mechanism after repair is discussed

  20. Chemical cosmology

    CERN Document Server

    Boeyens, Jan CA

    2010-01-01

    The composition of the most remote objects brought into view by the Hubble telescope can no longer be reconciled with the nucleogenesis of standard cosmology and the alternative explanation, in terms of the LAMBDA-Cold-Dark-Matter model, has no recognizable chemical basis. A more rational scheme, based on the chemistry and periodicity of atomic matter, opens up an exciting new interpretation of the cosmos in terms of projective geometry and general relativity. The response of atomic structure to environmental pressure predicts non-Doppler cosmical redshifts and equilibrium nucleogenesis by alp

  1. Performance predictions for solar-chemical convertors by computer simulation

    Energy Technology Data Exchange (ETDEWEB)

    Luttmer, J.D.; Trachtenberg, I.

    1985-08-01

    A computer model which simulates the operation of Texas Instruments solar-chemical convertor (SCC) was developed. The model allows optimization of SCC processes, material, and configuration by facilitating decisions on tradeoffs among ease of manufacturing, power conversion efficiency, and cost effectiveness. The model includes various algorithms which define the electrical, electrochemical, and resistance parameters and which describ the operation of the discrete components of the SCC. Results of the model which depict the effect of material and geometric changes on various parameters are presented. The computer-calculated operation is compared with experimentall observed hydrobromic acid electrolysis rates.

  2. Quantum Chemical Benchmarking, Validation, and Prediction of Acidity Constants for Substituted Pyridinium Ions and Pyridinyl Radicals.

    Science.gov (United States)

    Keith, John A; Carter, Emily A

    2012-09-11

    Sensibly modeling (photo)electrocatalytic reactions involving proton and electron transfer with computational quantum chemistry requires accurate descriptions of protonated, deprotonated, and radical species in solution. Procedures to do this are generally nontrivial, especially in cases that involve radical anions that are unstable in the gas phase. Recently, pyridinium and the corresponding reduced neutral radical have been postulated as key catalysts in the reduction of CO2 to methanol. To assess practical methodologies to describe the acid/base chemistry of these species, we employed density functional theory (DFT) in tandem with implicit solvation models to calculate acidity constants for 22 substituted pyridinium cations and their corresponding pyridinyl radicals in water solvent. We first benchmarked our calculations against experimental pyridinium deprotonation energies in both gas and aqueous phases. DFT with hybrid exchange-correlation functionals provide chemical accuracy for gas-phase data and allow absolute prediction of experimental pKas with unsigned errors under 1 pKa unit. The accuracy of this economical pKa calculation approach was further verified by benchmarking against highly accurate (but very expensive) CCSD(T)-F12 calculations. We compare the relative importance and sensitivity of these energies to selection of solvation model, solvation energy definitions, implicit solvation cavity definition, basis sets, electron densities, model geometries, and mixed implicit/explicit models. After determining the most accurate model to reproduce experimentally-known pKas from first principles, we apply the same approach to predict pKas for radical pyridinyl species that have been proposed relevant under electrochemical conditions. This work provides considerable insight into the pitfalls using continuum solvation models, particularly when used for radical species.

  3. Chemical structure and dynamics. Annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  4. Galactic chemical evolution in hierarchical formation models

    Science.gov (United States)

    Arrigoni, Matias

    2010-10-01

    The chemical properties and abundance ratios of galaxies provide important information about their formation histories. Galactic chemical evolution has been modelled in detail within the monolithic collapse scenario. These models have successfully described the abundance distributions in our Galaxy and other spiral discs, as well as the trends of metallicity and abundance ratios observed in early-type galaxies. In the last three decades, however, the paradigm of hierarchical assembly in a Cold Dark Matter (CDM) cosmology has revised the picture of how structure in the Universe forms and evolves. In this scenario, galaxies form when gas radiatively cools and condenses inside dark matter haloes, which themselves follow dissipationless gravitational collapse. The CDM picture has been successful at predicting many observed properties of galaxies (for example, the luminosity and stellar mass function of galaxies, color-magnitude or star formation rate vs. stellar mass distributions, relative numbers of early and late-type galaxies, gas fractions and size distributions of spiral galaxies, and the global star formation history), though many potential problems and open questions remain. It is therefore interesting to see whether chemical evolution models, when implemented within this modern cosmological context, are able to correctly predict the observed chemical properties of galaxies. With the advent of more powerfull telescopes and detectors, precise observations of chemical abundances and abundance ratios in various phases (stellar, ISM, ICM) offer the opportunity to obtain strong constraints on galaxy formation histories and the physics that shapes them. However, in order to take advantage of these observations, it is necessary to implement detailed modeling of chemical evolution into a modern cosmological model of hierarchical assembly.

  5. Building predictive in vitro pulmonary toxicity assays using high-throughput imaging and artificial intelligence.

    Science.gov (United States)

    Lee, Jia-Ying Joey; Miller, James Alastair; Basu, Sreetama; Kee, Ting-Zhen Vanessa; Loo, Lit-Hsin

    2018-06-01

    Human lungs are susceptible to the toxicity induced by soluble xenobiotics. However, the direct cellular effects of many pulmonotoxic chemicals are not always clear, and thus, a general in vitro assay for testing pulmonotoxicity applicable to a wide variety of chemicals is not currently available. Here, we report a study that uses high-throughput imaging and artificial intelligence to build an in vitro pulmonotoxicity assay by automatically comparing and selecting human lung-cell lines and their associated quantitative phenotypic features most predictive of in vivo pulmonotoxicity. This approach is called "High-throughput In vitro Phenotypic Profiling for Toxicity Prediction" (HIPPTox). We found that the resulting assay based on two phenotypic features of a human bronchial epithelial cell line, BEAS-2B, can accurately classify 33 reference chemicals with human pulmonotoxicity information (88.8% balance accuracy, 84.6% sensitivity, and 93.0% specificity). In comparison, the predictivity of a standard cell-viability assay on the same set of chemicals is much lower (77.1% balanced accuracy, 84.6% sensitivity, and 69.5% specificity). We also used the assay to evaluate 17 additional test chemicals with unknown/unclear human pulmonotoxicity, and experimentally confirmed that many of the pulmonotoxic reference and predicted-positive test chemicals induce DNA strand breaks and/or activation of the DNA-damage response (DDR) pathway. Therefore, HIPPTox helps us to uncover these common modes-of-action of pulmonotoxic chemicals. HIPPTox may also be applied to other cell types or models, and accelerate the development of predictive in vitro assays for other cell-type- or organ-specific toxicities.

  6. Spark ignition engine control: estimation and prediction of the in-cylinder mass and chemical species; Controle moteur a allumage commande: estimation / prediction de la masse et de la composition du melange enferme dans le cylindre

    Energy Technology Data Exchange (ETDEWEB)

    Giansetti, P.

    2005-09-15

    Spark ignition engine control has become a major issue regarding compliance with emissions legislation while ensuring driving comfort. The objective of this thesis was to estimate the mass and composition of gases inside the cylinder of an engine based on physics in order to insure better control of transient phases taking into account residual gases as well as exhaust gas recirculation. Residual gas fraction has been characterized using two experiments and one CFD code. A model has been validated experimentally and integrated into an observer which predicts pressure and temperature inside the manifold. The predictions of the different gas flows and the chemical species inside the cylinder are deduced. A closed loop observer has been validated experimentally and in simulation. Moreover, an algorithm estimating the fresh and burned gas mass from the cylinder pressure has been proposed in order to obtain the information cycle by cycle and cylinder by cylinder. (author)

  7. Individual-Level Concentrations of Fine Particulate Matter Chemical Components and Subclinical Atherosclerosis: A Cross-Sectional Analysis Based on 2 Advanced Exposure Prediction Models in the Multi-Ethnic Study of Atherosclerosis

    Science.gov (United States)

    Kim, Sun-Young; Sheppard, Lianne; Kaufman, Joel D.; Bergen, Silas; Szpiro, Adam A.; Larson, Timothy V.; Adar, Sara D.; Diez Roux, Ana V.; Polak, Joseph F.; Vedal, Sverre

    2014-01-01

    Long-term exposure to outdoor particulate matter with an aerodynamic diameter less than or equal to 2.5 µm (PM2.5) has been associated with cardiovascular morbidity and mortality. The chemical composition of PM2.5 that may be most responsible for producing these associations has not been identified. We assessed cross-sectional associations between long-term concentrations of PM2.5 and 4 of its chemical components (sulfur, silicon, elemental carbon, and organic carbon (OC)) and subclinical atherosclerosis, measured as carotid intima-media thickness (CIMT) and coronary artery calcium, between 2000 and 2002 among 5,488 Multi-Ethnic Study of Atherosclerosis participants residing in 6 US metropolitan areas. Long-term concentrations of PM2.5 components at participants' homes were predicted using both city-specific spatiotemporal models and a national spatial model. The estimated differences in CIMT associated with interquartile-range increases in sulfur, silicon, and OC predictions from the spatiotemporal model were 0.022 mm (95% confidence interval (CI): 0.014, 0.031), 0.006 mm (95% CI: 0.000, 0.012), and 0.026 mm (95% CI: 0.019, 0.034), respectively. Findings were generally similar using the national spatial model predictions but were often sensitive to adjustment for city. We did not find strong evidence of associations with coronary artery calcium. Long-term concentrations of sulfur and OC, and possibly silicon, were associated with CIMT using 2 distinct exposure prediction modeling approaches. PMID:25164422

  8. The role of chemistry in under-predictions of NO2 in the upper troposphere

    Science.gov (United States)

    Henderson, B. H.; Pinder, R. W.; Goliff, W. S.; Stockwell, W. R.; Fahr, A.; Sarwar, G.; Hutzell, W. T.; Mathur, R.; Vizuete, W.; Cohen, R. C.

    2009-12-01

    Global and regional atmospheric models under-predict upper troposphere NO2 compared to satellite and aircraft observations. The upper tropospheric under-prediction of NO2 could be a function of emissions, transport, chemistry or some combination. Previous researchers have linked poor performance in the model to over-prediction of the OH and under-prediction of the HO2 by chemistry (Olson et al. 2006, Bertram et al. 2007). This study isolates upper tropospheric chemistry to evaluate the chemical contribution to NO2 under-predictions and to diagnose OH and HO2 discrepancies. We use a 0-dimensional time dependent model to evaluate seven chemical mechanisms. Because chamber data representing upper tropospheric conditions does not exist, we evaluate the predictions based against an observation-based aging model. Following Bertram et al (2007), we use the NOx:HNO3 ratio to categorize the chemical age of thousands of 10 second average observations between 8 and 10km. Measurements of 10 inorganics and 32 hydrocarbons are translated to model species for each of seven chemical mechanisms. We chose mechanisms ranging from condensed to semi-explicit. The seven mechanisms' design scopes range from urban to global scale. Results include simulations from Model for OZone And Related chemical Tracers (MOZART), Carbon Bond 05 (CB05), State Air Pollution Research Center (SAPRC) 99, SAPRC 07, GEOS-Chem, Regional Atmospheric Chemical Mechanism version 2, and the LEEDS Master Chemical Mechanism. Results from each chemical mechanism are compared to aircraft observations and to those obtained with other chemical mechanisms. Each mechanism is then further evaluated using integrated reaction rate analysis to identify sources of NO2 bias. We find that the largest contributors to the NO2 bias are over-predictions of PAN and HNO3. The formation of PAN is sensitive to the acetone photolysis rate. The conversion of NOx to HNO3 is most sensitive to hydroxyl radical concentrations. Hydroxyl

  9. A safer and flexible method for the oxygen functionalization of carbon nanotubes by nitric acid vapors

    International Nuclear Information System (INIS)

    Santangelo, Saveria; Piperopoulos, Elpida; Fazio, Enza; Faggio, Giuliana; Ansari, Shabana; Lanza, Maurizio; Neri, Fortunato; Messina, Giacomo; Milone, Candida

    2014-01-01

    The functionalization by nitric acid vapors at azeotropic concentration has been recently proposed to eliminate drawbacks of the widely utilized liquid phase functionalization method. This work suggests to exploit the so-called “salt effect” to improve the vapor phase oxidation method in terms of safety and flexibility. Increasing the relative volatility of acid, the addition of Mg(NO 3 ) 2 salt to the HNO 3 + H 2 O solution allows (i) obtaining vapors with HNO 3 at the azeotropic concentration from a more diluted liquid solution (i.e. operating under safer conditions), and (ii) varying the concentration of HNO 3 in the vapor phase even above the azeotropic concentration limit (with improved process flexibility). High-resolution transmission electron microscopy, thermo-gravimetry, Raman spectroscopy and X-ray photoemission spectroscopy systematic analyses are carried out on pristine and oxidized nanotubes in order to assess their functionalization degree, surface chemistry and structural evolution. The most relevant finding of this preliminary study is that the nanotube functionalization extent increases linearly with the HNO 3 vapor concentration.

  10. A safer and flexible method for the oxygen functionalization of carbon nanotubes by nitric acid vapors

    Energy Technology Data Exchange (ETDEWEB)

    Santangelo, Saveria, E-mail: saveria.santangelo@unirc.it [Dipartimento di Ingegneria Civile, dell’Energia, dell’Ambiente e dei Materiali (DICEAM), Università “Mediterranea”, 89122 Reggio Calabria (Italy); Piperopoulos, Elpida [Dipartimento di Ingegneria Eletronica, Chimica ed Ingegneria Industriale (DIECII), Università di Messina, 98166 Messina (Italy); Fazio, Enza [Dipartimento di Fisica e di Scienze della Terra (DFST), Università di Messina, 98166 Messina (Italy); Faggio, Giuliana [Dipartimento di Ingegneria dell’Informazione, delle Infrastrutture e dell’Energia Sostenibile (DIIES), Università “Mediterranea”, 89122 Reggio Calabria (Italy); Ansari, Shabana [Dipartimento di Ingegneria Eletronica, Chimica ed Ingegneria Industriale (DIECII), Università di Messina, 98166 Messina (Italy); Lanza, Maurizio [Istituto per i Processi Chimico Fisici (IPCF) del CNR, 98158 Messina (Italy); Neri, Fortunato [Dipartimento di Fisica e di Scienze della Terra (DFST), Università di Messina, 98166 Messina (Italy); Messina, Giacomo [Dipartimento di Ingegneria dell’Informazione, delle Infrastrutture e dell’Energia Sostenibile (DIIES), Università “Mediterranea”, 89122 Reggio Calabria (Italy); Milone, Candida [Dipartimento di Ingegneria Eletronica, Chimica ed Ingegneria Industriale (DIECII), Università di Messina, 98166 Messina (Italy)

    2014-06-01

    The functionalization by nitric acid vapors at azeotropic concentration has been recently proposed to eliminate drawbacks of the widely utilized liquid phase functionalization method. This work suggests to exploit the so-called “salt effect” to improve the vapor phase oxidation method in terms of safety and flexibility. Increasing the relative volatility of acid, the addition of Mg(NO{sub 3}){sub 2} salt to the HNO{sub 3} + H{sub 2}O solution allows (i) obtaining vapors with HNO{sub 3} at the azeotropic concentration from a more diluted liquid solution (i.e. operating under safer conditions), and (ii) varying the concentration of HNO{sub 3} in the vapor phase even above the azeotropic concentration limit (with improved process flexibility). High-resolution transmission electron microscopy, thermo-gravimetry, Raman spectroscopy and X-ray photoemission spectroscopy systematic analyses are carried out on pristine and oxidized nanotubes in order to assess their functionalization degree, surface chemistry and structural evolution. The most relevant finding of this preliminary study is that the nanotube functionalization extent increases linearly with the HNO{sub 3} vapor concentration.

  11. Heavy Sexual Content Versus Safer Sex Content: A Content Analysis of the Entertainment Education Drama Shuga.

    Science.gov (United States)

    Booker, Nancy Achieng'; Miller, Ann Neville; Ngure, Peter

    2016-12-01

    Extremely popular with Kenyan youth, the entertainment-education drama Shuga was designed with specific goals of promoting condom use, single versus multiple sexual partners, and destigmatization of HIV. Almost as soon as it aired, however, it generated controversy due to its extensive sexual themes and relatively explicit portrayal of sexual issues. To determine how safer sex, antistigma messages, and overall sexual content were integrated into Shuga, we conducted a content analysis. Results indicated that condom use and HIV destigmatization messages were frequently and clearly communicated. Negative consequences for risky sexual behavior were communicated over the course of the entire series. Messages about multiple concurrent partnerships were not evident. In addition, in terms of scenes per hour of programming, Shuga had 10.3 times the amount of sexual content overall, 8.2 times the amount of sexual talk, 17.8 times the amount of sexual behavior, and 9.4 times the amount of sexual intercourse as found in previous analysis of U.S. entertainment programming. Research is needed to determine how these factors may interact to influence adolescent viewers of entertainment education dramas.

  12. On-Line, Self-Learning, Predictive Tool for Determining Payload Thermal Response

    Science.gov (United States)

    Jen, Chian-Li; Tilwick, Leon

    2000-01-01

    This paper will present the results of a joint ManTech / Goddard R&D effort, currently under way, to develop and test a computer based, on-line, predictive simulation model for use by facility operators to predict the thermal response of a payload during thermal vacuum testing. Thermal response was identified as an area that could benefit from the algorithms developed by Dr. Jeri for complex computer simulations. Most thermal vacuum test setups are unique since no two payloads have the same thermal properties. This requires that the operators depend on their past experiences to conduct the test which requires time for them to learn how the payload responds while at the same time limiting any risk of exceeding hot or cold temperature limits. The predictive tool being developed is intended to be used with the new Thermal Vacuum Data System (TVDS) developed at Goddard for the Thermal Vacuum Test Operations group. This model can learn the thermal response of the payload by reading a few data points from the TVDS, accepting the payload's current temperature as the initial condition for prediction. The model can then be used as a predictive tool to estimate the future payload temperatures according to a predetermined shroud temperature profile. If the error of prediction is too big, the model can be asked to re-learn the new situation on-line in real-time and give a new prediction. Based on some preliminary tests, we feel this predictive model can forecast the payload temperature of the entire test cycle within 5 degrees Celsius after it has learned 3 times during the beginning of the test. The tool will allow the operator to play "what-if' experiments to decide what is his best shroud temperature set-point control strategy. This tool will save money by minimizing guess work and optimizing transitions as well as making the testing process safer and easier to conduct.

  13. Chemical composition, toxicity and non-target effects of Pinus kesiya essential oil: An eco-friendly and novel larvicide against malaria, dengue and lymphatic filariasis mosquito vectors.

    Science.gov (United States)

    Govindarajan, Marimuthu; Rajeswary, Mohan; Benelli, Giovanni

    2016-07-01

    Mosquitoes (Diptera: Culicidae) are vectors of important parasites and pathogens causing death, poverty and social disability worldwide, with special reference to tropical and subtropical countries. The overuse of synthetic insecticides to control mosquito vectors lead to resistance, adverse environmental effects and high operational costs. Therefore, the development of eco-friendly control tools is an important public health challenge. In this study, the mosquito larvicidal activity of Pinus kesiya leaf essential oil (EO) was evaluated against the malaria vector Anopheles stephensi, the dengue vector Aedes aegypti and the lymphatic filariasis vector Culex quinquefasciatus. The chemical composition of the EO was analyzed by gas chromatography-mass spectroscopy. GC-MS revealed that the P. kesiya EO contained 18 compounds. Major constituents were α-pinene, β-pinene, myrcene and germacrene D. In acute toxicity assays, the EO showed significant toxicity against early third-stage larvae of An. stephensi, Ae. aegypti and Cx. quinquefasciatus, with LC50 values of 52, 57, and 62µg/ml, respectively. Notably, the EO was safer towards several aquatic non-target organisms Anisops bouvieri, Diplonychus indicus and Gambusia affinis, with LC50 values ranging from 4135 to 8390µg/ml. Overall, this research adds basic knowledge to develop newer and safer natural larvicides from Pinaceae plants against malaria, dengue and filariasis mosquito vectors. Copyright © 2016 Elsevier Inc. All rights reserved.

  14. Concentration addition, independent action and generalized concentration addition models for mixture effect prediction of sex hormone synthesis in vitro.

    Directory of Open Access Journals (Sweden)

    Niels Hadrup

    Full Text Available Humans are concomitantly exposed to numerous chemicals. An infinite number of combinations and doses thereof can be imagined. For toxicological risk assessment the mathematical prediction of mixture effects, using knowledge on single chemicals, is therefore desirable. We investigated pros and cons of the concentration addition (CA, independent action (IA and generalized concentration addition (GCA models. First we measured effects of single chemicals and mixtures thereof on steroid synthesis in H295R cells. Then single chemical data were applied to the models; predictions of mixture effects were calculated and compared to the experimental mixture data. Mixture 1 contained environmental chemicals adjusted in ratio according to human exposure levels. Mixture 2 was a potency adjusted mixture containing five pesticides. Prediction of testosterone effects coincided with the experimental Mixture 1 data. In contrast, antagonism was observed for effects of Mixture 2 on this hormone. The mixtures contained chemicals exerting only limited maximal effects. This hampered prediction by the CA and IA models, whereas the GCA model could be used to predict a full dose response curve. Regarding effects on progesterone and estradiol, some chemicals were having stimulatory effects whereas others had inhibitory effects. The three models were not applicable in this situation and no predictions could be performed. Finally, the expected contributions of single chemicals to the mixture effects were calculated. Prochloraz was the predominant but not sole driver of the mixtures, suggesting that one chemical alone was not responsible for the mixture effects. In conclusion, the GCA model seemed to be superior to the CA and IA models for the prediction of testosterone effects. A situation with chemicals exerting opposing effects, for which the models could not be applied, was identified. In addition, the data indicate that in non-potency adjusted mixtures the effects cannot

  15. A framework for the use of single-chemical transcriptomics data in predicting the hazards associated with complex mixtures of polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Labib, Sarah; Williams, Andrew; Kuo, Byron; Yauk, Carole L; White, Paul A; Halappanavar, Sabina

    2017-07-01

    The assumption of additivity applied in the risk assessment of environmental mixtures containing carcinogenic polycyclic aromatic hydrocarbons (PAHs) was investigated using transcriptomics. MutaTMMouse were gavaged for 28 days with three doses of eight individual PAHs, two defined mixtures of PAHs, or coal tar, an environmentally ubiquitous complex mixture of PAHs. Microarrays were used to identify differentially expressed genes (DEGs) in lung tissue collected 3 days post-exposure. Cancer-related pathways perturbed by the individual or mixtures of PAHs were identified, and dose-response modeling of the DEGs was conducted to calculate gene/pathway benchmark doses (BMDs). Individual PAH-induced pathway perturbations (the median gene expression changes for all genes in a pathway relative to controls) and pathway BMDs were applied to models of additivity [i.e., concentration addition (CA), generalized concentration addition (GCA), and independent action (IA)] to generate predicted pathway-specific dose-response curves for each PAH mixture. The predicted and observed pathway dose-response curves were compared to assess the sensitivity of different additivity models. Transcriptomics-based additivity calculation showed that IA accurately predicted the pathway perturbations induced by all mixtures of PAHs. CA did not support the additivity assumption for the defined mixtures; however, GCA improved the CA predictions. Moreover, pathway BMDs derived for coal tar were comparable to BMDs derived from previously published coal tar-induced mouse lung tumor incidence data. These results suggest that in the absence of tumor incidence data, individual chemical-induced transcriptomics changes associated with cancer can be used to investigate the assumption of additivity and to predict the carcinogenic potential of a mixture.

  16. Modeling release of chemicals from multilayer materials into food

    Directory of Open Access Journals (Sweden)

    Huang Xiu-Ling

    2016-01-01

    Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

  17. Cooperative unfolding of apolipoprotein A-1 induced by chemical denaturation.

    Science.gov (United States)

    Eckhardt, D; Li-Blatter, X; Schönfeld, H-J; Heerklotz, H; Seelig, J

    2018-05-25

    Apolipoprotein A-1 (Apo A-1) plays an important role in lipid transfer and obesity. Chemical unfolding of α-helical Apo A-1 is induced with guanidineHCl and monitored with differential scanning calorimetry (DSC) and CD spectroscopy. The unfolding enthalpy and the midpoint temperature of unfolding decrease linearly with increasing guanidineHCl concentration, caused by the weak binding of denaturant. At room temperature, binding of 50-60 molecules guanidineHCl leads to a complete Apo A-1 unfolding. The entropy of unfolding decreases to a lesser extent than the unfolding enthalpy. Apo A-1 chemical unfolding is a dynamic multi-state equilibrium that is analysed with the Zimm-Bragg theory modified for chemical unfolding. The chemical Zimm-Bragg theory predicts the denaturant binding constant K D and the protein cooperativity σ. Chemical unfolding of Apo A-1 is two orders of magnitude less cooperative than thermal unfolding. The free energy of thermal unfolding is ~0.2 kcal/mol per amino acid residue and ~1.0 kcal/mol for chemical unfolding at room temperature. The Zimm-Bragg theory calculates conformational probabilities and the chemical Zimm-Bragg theory predicts stretches of α-helical segments in dynamic equilibrium, unfolding and refolding independently and fast. Copyright © 2018 The Authors. Published by Elsevier B.V. All rights reserved.

  18. Multiphase, multicomponent phase behavior prediction

    Science.gov (United States)

    Dadmohammadi, Younas

    Accurate prediction of phase behavior of fluid mixtures in the chemical industry is essential for designing and operating a multitude of processes. Reliable generalized predictions of phase equilibrium properties, such as pressure, temperature, and phase compositions offer an attractive alternative to costly and time consuming experimental measurements. The main purpose of this work was to assess the efficacy of recently generalized activity coefficient models based on binary experimental data to (a) predict binary and ternary vapor-liquid equilibrium systems, and (b) characterize liquid-liquid equilibrium systems. These studies were completed using a diverse binary VLE database consisting of 916 binary and 86 ternary systems involving 140 compounds belonging to 31 chemical classes. Specifically the following tasks were undertaken: First, a comprehensive assessment of the two common approaches (gamma-phi (gamma-ϕ) and phi-phi (ϕ-ϕ)) used for determining the phase behavior of vapor-liquid equilibrium systems is presented. Both the representation and predictive capabilities of these two approaches were examined, as delineated form internal and external consistency tests of 916 binary systems. For the purpose, the universal quasi-chemical (UNIQUAC) model and the Peng-Robinson (PR) equation of state (EOS) were used in this assessment. Second, the efficacy of recently developed generalized UNIQUAC and the nonrandom two-liquid (NRTL) for predicting multicomponent VLE systems were investigated. Third, the abilities of recently modified NRTL model (mNRTL2 and mNRTL1) to characterize liquid-liquid equilibria (LLE) phase conditions and attributes, including phase stability, miscibility, and consolute point coordinates, were assessed. The results of this work indicate that the ϕ-ϕ approach represents the binary VLE systems considered within three times the error of the gamma-ϕ approach. A similar trend was observed for the for the generalized model predictions using

  19. A Pilot Intervention to Promote Safer Sex in Heterosexual Puerto Rican Couples.

    Science.gov (United States)

    Pérez-Jiménez, David; Seal, David Wyatt; Ronis, David L

    2014-09-01

    Although the sexual transmission of HIV occurs in the context of an intimate relationship, preventive interventions with couples are scarce, particularly those designed for Hispanics. In this article, we present the effect of a pilot intervention directed to prevent HIV/AIDS in heterosexual couples in Puerto Rico. The intervention was theory-based and consisted of five three-hour group sessions. Primary goals included increasing male condom use and the practice of mutual masturbation as a safer sex method, and promoting favorable attitudes toward these behaviors. Twenty-six couples participated in this study. Fifteen were randomly assigned to the intervention group and eleven to a control group. Retention rates at post-intervention and follow-up were 82% for the whole sample. Results showed that there was a significant increase in the use of male condoms with main partners in the intervention group when compared with the control group. Couples in the intervention group also had better scores on secondary outcomes, such as attitudes toward condom use and mutual masturbation, HIV information, sexual decision-making, and social support. We found that these effects persisted over the three month follow up. A significant effect was also observed for the practice of mutual masturbation, but not for sexual negotiation. These results showed that promoting male condom use in dyadic interventions among heterosexual couples in Puerto Rico is feasible. Our findings suggest that because vaginal penetration has been constructed as the sexual script endpoint among many Hispanic couples, promoting other non-penetrative practices, such as mutual masturbation, may be difficult.

  20. In Silico Prediction of Toxicokinetic Parameters for Environmentally Relevant Chemicals with Application to Risk-Based Prioritization

    Science.gov (United States)

    Toxicokinetic (TK) models can help bridge the gap between chemical exposure and measured toxicity endpoints, thereby addressing an important component of chemical risk assessments. The fraction of a chemical unbound by plasma proteins (Fub) and metabolic clearance rate (CLint) ar...