Development, validation and uncertainty analysis of quantitative structure and activity relationship models for Log P of disinfection by -products

Hydrophobicity as measured by Log P is an important molecular property related to toxicity and carcinogenicity. With increasing public health concerns for the effects of Disinfection By-Products (DBPs), there are considerable benefits in developing Quantitative Structure and Activity Relationship (QSAR) models capable of accurately predicting Log P. In this research, Log P values of 173 DBP compounds in 6 functional classes were used to develop QSAR models, by applying 3 molecular descriptors, namely, Energy of the Lowest Unoccupied Molecular Orbital (ELUMO), Number of Chlorine (NCl) and Number of Carbon (NC) by Multiple Linear Regression (MLR) analysis. The QSAR models developed were validated based on the Organization for Economic Co-operation and Development (OECD) principles. The model Applicability Domain (AD) and mechanistic interpretation were explored. Considering the very complex nature of DBPs, the established QSAR models performed very well with respect to goodness-of-fit, robustness and predictability. The predicted values of Log P of DBPs by the QSAR models were found to be significant with a correlation coefficient R2 from 81% to 98%. The Leverage Approach by Williams Plot was applied to detect and remove outliers, consequently increasing R 2 by approximately 2% to 13% for different DBP classes. The developed QSAR models were statistically validated for their predictive power by the Leave-One-Out (LOO) and Leave-Many-Out (LMO) cross validation methods. Finally, Monte Carlo simulation was used to assess the variations and inherent uncertainties in the QSAR models of Log P and determine the most influential parameters in connection with Log P prediction. The developed QSAR models in this dissertation will have a broad applicability domain because the research data set covered six out of eight common DBP classes, including halogenated alkane, halogenated alkene, halogenated aromatic, halogenated aldehyde, halogenated ketone, and halogenated carboxylic acid, which have been brought to the attention of regulatory agencies in recent years. Furthermore, the QSAR models are suitable to be used for prediction of similar DBP compounds within the same applicability domain. The selection and integration of various methodologies developed in this research may also benefit future research in similar fields.

The Absence of Race in Democratic Politics: The Case of the Dominican Republic

This dissertation explores the relationship between race and democratization. Through the examination of the case of the Dominican Republic, this study challenges mainstream explanations of democratic transitions. At its core, this dissertation aims at calling attention to the absence of race and ethnic allegiances as explanatory variables of the democratic processes and debates in the region. By focusing on structural variables, the analysis shies away from elite and actor-centered explanations that fall short in predicting the developments and outcomes of transitions. The central research questions of this study are: Why is there an absence of the treatment of race and ethnic allegiances during the democratic transitions in Latin America and the Caribbean? How has the absence of ethnic identities affected the nature and depth of democratic transitions? Unlike previous explanations of democratic transitions, this dissertation argues that the absence of race in democratic transitions has been a deliberate attempt to perpetuate limited citizenship by political and economic elites. Findings reveal a difficulty to overcome nationalist discourses where limited citizenship has affected the quality of democracy. Original field research data for the study has been gathered through semi-structured interviews and focus groups conducted from October 2008 to December 2009 in the Dominican Republic.

As relações da tríplice hélice nas fundações de apoio brasileiras: uma avaliação da dinâmica de captação de recursos para projetos de inovação

Foundations support constitute one of the types of legal entities of private law forged with the purpose of supporting research projects, education and extension and institutional, scientific and technological development of Brazil. Observed as links of the relationship between company, university, and government, foundations supporting emerge in the Brazilian scene from the principle to establish an economic platform of development based on three pillars: science, technology and innovation – ST&I. In applied terms, these ones operate as tools of debureaucratisation making the management between public entities more agile, especially in the academic management in accordance with the approach of Triple Helix. From the exposed, the present study has as purpose understanding how the relation of Triple Helix intervenes in the fund-raising process of Brazilian foundations support. To understand the relations submitted, it was used the interaction models University-Company-Government recommended by Sábato and Botana (1968), the approach of the Triple Helix proposed by Etzkowitz and Leydesdorff (2000), as well as the perspective of the national innovation systems discussed by Freeman (1987, 1995), Nelson (1990, 1993) and Lundvall (1992). The research object of this study consists of 26 state foundations that support research associated with the National Council of the State Foundations of Supporting Research - CONFAP, as well as the 102 foundations in support of IES associated with the National Council of Foundations of Support for Institutions of Higher Education and Scientific and Technological Research – CONFIES, totaling 128 entities. As a research strategy, this study is considered as an applied research with a quantitative approach. Primary research data were collected using the e-mail Survey procedure. Seventy-five observations were collected, which corresponds to 58.59% of the research universe. It is considering the use of the bootstrap method in order to validate the use of the sample in the analysis of results. For data analysis, it was used descriptive statistics and multivariate data analysis techniques: the cluster analysis; the canonical correlation and the binary logistic regression. From the obtained canonical roots, the results indicated that the dependency relationship between the variables of relations (with the actors of the Triple Helix) and the financial resources invested in innovation projects is low, assuming the null hypothesis of this study, that the relations of the Triple Helix do not have interfered positively or negatively in raising funds for investments in innovation projects. On the other hand, the results obtained with the cluster analysis indicate that entities which have greater quantitative and financial amounts of projects are mostly large foundations (over 100 employees), which support up to five IES, publish management reports and use in their capital structure, greater financing of the public department. Finally, it is pertinent to note that the power of the classification of the logistic model obtained in this study showed high predictive capacity (80.0%) providing to the academic community replication in environments of similar analysis.

Processo de construção do conhecimento a partir do diálogo ensino-serviço na ótica dos profissionais de saúde

INTRODUCTION: In Brazil, the health training policies have been going through deep changes, which are the fruits of the sanitary reform and of the breakage with the biomedical model, still hegemonic. Nevertheless, the paradigm of comprehensiveness is being introduced in health and, in order to consolidate this concept, the training has been gaining new methodological approaches. One can mention the teaching-service interaction (education-health system/citizenship health), whose proposal enables the expansion of the perception of the health-disease process, as well as the warranty of compromises of training in relation to SUS. OBJECTIVE: Understand, from health professionals, the relevance of teaching-service-community interaction, vocational training of students of the Faculty of Health Sciences / UFRN. METHODOLOGICAL PROCEDURES: This study is grounded on qualitative approach. The technique used to obtain research data was the focus group. Two focus groups (FG) were accomplished in two family basic health units of the municipality of Santa Cruz – RN, where there is participation of professionals of the Family Health Strategy. The discussions were performed from a previously elaborated script. The analysis of results was held from the categorical thematic content technique. RESULTS: The study had the participation of 18 health professionals, and 13 (72%) were females. For these professionals, the teaching-service interaction enables the student to understand the model of comprehensive health care, since the contact with the community enhances its perception about the health-disease process, but also enables recognizing the importance of teamwork to comprehensive health care. FINAL CONSIDERATIONS: The results highlight the importance of a policy of reorientation within the context of training so that students have an early contact with the service and therefore develop technical skills within the context in which they are inserted.

Gasto com a internação de idosos em unidades de terapia intensiva

Introduction: Population aging in Brazil underscores the need to discuss the proper management of the budget allocated in health field, especially in the sectors of high complexity, where coexist costly procedures, limited resources and the need for cost containment. In the other hand, demand is growing in a way directly proportional to the increase in the number of elderly in country. Objective: In this way, this research had as main objective to analyze the costs resulting from the admission of elderly in intensive care units (ICU) and its associated factors. Methods: This is a cross-sectional study with a quantitative approach and featured as a descriptive and exploratory research. Data were collected from medical records of elderly hospitalized in ICU from a brazilian city called Natal-RN, between november first, 2013 and january, 31 of 2014. The variables collected relate to the socio demographic profile, morbidity framework and characterization of hospitalization. The dependent variable was categorized by quartile 75 in high and low expense of hospitalization and submitted to chi-square test with the independent variables of the survey. Associations with p value <0.20 in the bivariate analysis were submitted to the technique of multiple logistic regression. We opted for the construction of three regression models from the above algorithm: general regression model, composed by all 493 hospitalizations in the study, other made with 181 individuals admitted in health public system (SUS) and a third one related to 312 cases from private service in health area. Results: In the general regression model, the variables respiratory diseases, hospitalizations in the private system, disoriented patient and previous stroke were associated with greater probability of high spending in the ICU. In the other hand, in SUS kind of hospitalizations, this probability was associated with disoriented patient, 80 years old or more, sepsis and admission for clinical reason. In the cases from the private network health, the high expenditure was associated with respiratory disease, mechanical ventilation, hospitalization for clinical reason and disoriented patients. Conclusion: The increased expenditure on hospitalization of elderly in intensive care depends on the clinical conditions of individuals. This highlights the importance of avoiding hospitalizations due to diseases sensitive to primary care by health preventive actions and providing comprehensive care to the elderly. In addition, obtaining different explanatory models, according to kind hospital funding, demonstrates the importance of the organization in health services related to composition of costs of hospitalization among the elderly. Another question founded was the need that to improve the funding, we must use rationally the available resources by avoiding unnecessary hospitalizations of elderly people in the extremes of severity. On this kind of precarious funding, ICU hospitalization of elderly non-critical or in a terminal state can compromise the quality of services provided to those who really need intensive care.

Crianças e investigação: aspectos teórico-metodológicos e cuidados éticos nas produções dos grupos de pesquisa da UFRN

The concepts of childhood are part of a cultural construction and vary throughout history politically, economically and socially. Nouns such as "childhood" and "child" did not exist as sense of unity in periods prior to modernity, reinforcing their historical character as concepts that have been socially constructed as profess the Historical Social Psychology, theoretical perspective which will support this research. The sociology of childhood distinguishes the terms and changes the approach toward the adult researcher approach with respect to children, aiming to give voice to the child. When it comes to defining the role of children in research, the researcher must take into consideration several relevant criteria such as age, gender, time, listening to the adults close to the children, the level of language and education and which children that will be heard in a group. It is from this discussion, considering the importance of children's participation in the research that are established the purpose of this work, namely, to analyze the theoretical and methodological aspects and ethical guidelines considered in the research process with children, by researchers at the UFRN, presenting as specific objectives: analyze and discuss, from research reports, the adopted ethical procedures and methods used in research with children. Set the goal, it was made a search of the UFRN Research Groups in SIGAA in order to select those which investigate children for participating in our survey. Among the centers of UFRN, we selected the Health Sciences Centre - CCSA, the Humanities Center, Letters and Arts - CCHLA, the Biosciences Center - CB and the Health Sciences Center - CCS, a total of 64 finalized reports to be analyzed. And here it is the observation that the foolish reports were not analyzed for ethical reasons as the guiding of this dissertation is the coordinator of the research group mentioned. In this study, we chose the documentary analysis of the finalized reports from UFRN research projects teachers / researchers as procedure to set up the corpus of the research. Data analysis was performed from the qualitative analysis in the following categories were established: the concept of childhood, concept of child, age of the subjects, the research context, theoretical and methodological care adopted and ethical care. It is hoped that this study will contribute with reflections on the ethical and theoretical and methodological care on research with children. The research showed how some of the results: significant number of reports excluded by repetition, most reports did not bring any closing remarks, no different procedures for children, with rare exceptions, the ethical issue was not mentioned in 50% of reports.

A responsabilidade enunciativa em artigos científicos de pesquisadores iniciantes e contribuições para o ensino da produção textual na graduação

This thesis investigates materialization strategies of non-assumption of enunciation responsibility and inscription of an authorial voice in scientific articles produced by initial researchers in Linguistics. The specific focus lays on identify, describe and interpret: i) linguistics marks that assign enunciation responsibility; ii) the positions taken by the first speaker-enunciator (L1/E1) in relation to points of view (PoV) imputed to second enunciators (e2); and iii) the linguistic marks that assign the formulation of themselves' PoV. As a practical deployment, it is proposed to discuss how to teach taking into account text discursive strategies regarding to enunciation responsibility and also authorship in academic and scientific texts. Our research corpus is formed by eight scientific essays and they were selected in a renamed Linguistics scientific magazine which is high evaluated by Qualis/CAPES (Brazil Science Agency). The methodology follows the assumptions of a qualitative research, and an it has such an interpretative basis, even though it takes support in a quantitative approach, too. Theoretically, we based this research on Textual Analysis of Speech and linguistics theories about linguistic enunciation area. The results show two kinds of movements in PoV management: imputation and responsibility. In imputation contexts, the most recursive linguistic marks were reported speech, indirect speech, reported speech with “that”, modalization in reported speech (in enunciation with “according to”, “in agreement with”, “for”), beyond that we see certain points of non-coincidences of speech, specifically the non-coincidence of the speech itself. The way those linguistic marks occur in the text point out three kinds of enunciation positions that are assumed by L1/E1 in relation to PoV of e2: agreement, disagreement and a pseudo neutrality. It was clearly recursive the imputation followed by agreement (explicit or not), this perspective puts other’s voices to defend a speech assumed like own authorship. In speech responsibility contexts, we observed such a formulation of inner PoV that results from theoretical findings undertaken by novice researchers (revealing how he/she interpreted concepts of the theory) or arising from their research data, allowing them to express with more autonomy and without reporting to speeches from e2. Based on those data, we can say that, in text by initial researchers, the authorship is strongly built upon PoV and also dependent from others' words (theory and the scholars quoted there), taking into account that many contexts in which we can observe agreement position, PoV formulations with words taken from e2 and assumed as own words by syntactic integration, the comments about what the other says, the absence of explanations and additions, as well as a data analysis that could show agreement with the theory used to support the work. These results allow us to visualize how initial researcher dialogs with the theoretical enunciation sources he or she takes as support and how he/she displays the status of a subject doing a research and positioning himself/herself as a researcher/author in the scientific field. In assuming the reported speech, when quoting, as a resource that allows the enunciation responsibility and also when doing evidence to the positions of speaker-enunciator in relation do reported PoV, this suggests to a textual-discursive treatment of quoting in academic and scientific text, in a context of teaching that gives attention to the development of communication skills of initial researcher and that can contribute to insert and interact students in the scientific field.

A responsabilidade enunciativa em artigos científicos de pesquisadores iniciantes e contribuições para o ensino da produção textual na graduação

This thesis investigates materialization strategies of non-assumption of enunciation responsibility and inscription of an authorial voice in scientific articles produced by initial researchers in Linguistics. The specific focus lays on identify, describe and interpret: i) linguistics marks that assign enunciation responsibility; ii) the positions taken by the first speaker-enunciator (L1/E1) in relation to points of view (PoV) imputed to second enunciators (e2); and iii) the linguistic marks that assign the formulation of themselves' PoV. As a practical deployment, it is proposed to discuss how to teach taking into account text discursive strategies regarding to enunciation responsibility and also authorship in academic and scientific texts. Our research corpus is formed by eight scientific essays and they were selected in a renamed Linguistics scientific magazine which is high evaluated by Qualis/CAPES (Brazil Science Agency). The methodology follows the assumptions of a qualitative research, and an it has such an interpretative basis, even though it takes support in a quantitative approach, too. Theoretically, we based this research on Textual Analysis of Speech and linguistics theories about linguistic enunciation area. The results show two kinds of movements in PoV management: imputation and responsibility. In imputation contexts, the most recursive linguistic marks were reported speech, indirect speech, reported speech with “that”, modalization in reported speech (in enunciation with “according to”, “in agreement with”, “for”), beyond that we see certain points of non-coincidences of speech, specifically the non-coincidence of the speech itself. The way those linguistic marks occur in the text point out three kinds of enunciation positions that are assumed by L1/E1 in relation to PoV of e2: agreement, disagreement and a pseudo neutrality. It was clearly recursive the imputation followed by agreement (explicit or not), this perspective puts other’s voices to defend a speech assumed like own authorship. In speech responsibility contexts, we observed such a formulation of inner PoV that results from theoretical findings undertaken by novice researchers (revealing how he/she interpreted concepts of the theory) or arising from their research data, allowing them to express with more autonomy and without reporting to speeches from e2. Based on those data, we can say that, in text by initial researchers, the authorship is strongly built upon PoV and also dependent from others' words (theory and the scholars quoted there), taking into account that many contexts in which we can observe agreement position, PoV formulations with words taken from e2 and assumed as own words by syntactic integration, the comments about what the other says, the absence of explanations and additions, as well as a data analysis that could show agreement with the theory used to support the work. These results allow us to visualize how initial researcher dialogs with the theoretical enunciation sources he or she takes as support and how he/she displays the status of a subject doing a research and positioning himself/herself as a researcher/author in the scientific field. In assuming the reported speech, when quoting, as a resource that allows the enunciation responsibility and also when doing evidence to the positions of speaker-enunciator in relation do reported PoV, this suggests to a textual-discursive treatment of quoting in academic and scientific text, in a context of teaching that gives attention to the development of communication skills of initial researcher and that can contribute to insert and interact students in the scientific field.

Planktonic foraminiferal faunas from surface-sediment samples from the South China Sea and the western Pacific

We present 30 new planktonic foraminiferal census data of surface sediment samples from the South China Sea, recovered between 630 and 2883 m water depth. These new data, together with the 131 earlier published data sets from the western Pacific, are used for calibrating the SIMMAX-28 transfer function to estimate past sea-surface temperatures. This regional SIMMAX method offers a slightly better understanding of the marginal sea conditions of the South China Sea than the linear transfer function FP-12E, which is based only on open-ocean data. However, both methods are biased toward the tropical temperature regime because of the very limited data from temperate to subpolar regions. The SIMMAX formula was applied to sediment core 17940 from the northeastern South China Sea, with sedimentation rates of 20-80 cm/ka. Results revealed nearly unchanged summer temperatures around 28°C for the last 30 ky, while winter temperatures varied between 19.5°C in the last glacial maximum and 26°C during the Holocene. During Termination 1A, the winter estimates show a Younger Dryas cooling by 3°C subsequent to a temperature optimum of 24°C during the Bölling=Alleröd. Estimates of winter temperature differences between 0 and 100 m water depth document the seasonal variations in the thickness of the mixed layer and provide a new proxy for estimating past changes in the strength of the winter monsoon.

ANTECEDENTES DO COMPROMETIMENTO ORGANIZACIONAL DOS FUNCIONÁRIOS DE CORRETORAS DE SEGUROS E SEGURADORAS

O objetivo principal deste trabalho é compreender quais fatores influenciam no comprometimento de corretoras de seguros e seguradoras, e mais especificamente: a) medir e comparar os indicadores de comprometimento dos funcionários de corretoras de seguros e seguradoras em três dimensões (afetiva, instrumental e normativa); b) analisar quais os fatores que mais influenciam cada dimensão do comprometimento no setor de seguros; c) comparar as diferenças e semelhanças dos fatores que influenciam o comprometimento em seguradoras e em corretoras. O público-alvo é formado pelos profissionais do mercado de seguros que atuam em corretoras de seguros ou seguradoras. A pesquisa foi realizada em duas partes: quantitativa e qualitativa. Os dados da pesquisa quantitativa foram colhidos por meio da escala do modelo multidimensional do comprometimento afetivo, instrumental e normativo (Meyer & Allen, 1991), aplicada em 188 participantes. Os dados da análise de comparação de médias pelo teste T-Student não apontaram diferença estatisticamente significativa. A segunda parte, qualitativa, envolveu 11 entrevistas com funcionários do setor a fim de identificar os motivos que levam os funcionários a desenvolver o comprometimento com cada um dos dois tipos de organizações do mercado de seguros. Os dados da pesquisa obtidos foram analisados utilizando-se a técnica de análise de conteúdo e resultaram no modelo de antecedentes do comprometimento organizacional do setor de seguros. Foi constatado que os antecedentes do comprometimento afetivo em corretoras de seguros são formados pelo clima organizacional, pela percepção de justiça e pelas políticas de recursos humanos, e que as políticas de recursos humanos predizem o comportamento instrumental. Nas seguradoras, constatou-se que os antecedentes do comprometimento afetivo são o clima organizacional, a percepção de suporte e as políticas de recursos humanos, e que as políticas de recursos humanos predizem os comprometimentos instrumental e normativo. Esses resultados contribuem significativamente para a gestão de pessoas do setor de seguros no Brasil.

Long term effects of gestational hypertension and pre-eclampsia on kidney function : Record linkage study

This research was funded by the Chief Scientists Office, Scotland (CZH/4/659).

Electronic health records: essential tools in integrating substance abuse treatment with primary care.

While substance use problems are considered to be common in medical settings, they are not systematically assessed and diagnosed for treatment management. Research data suggest that the majority of individuals with a substance use disorder either do not use treatment or delay treatment-seeking for over a decade. The separation of substance abuse services from mainstream medical care and a lack of preventive services for substance abuse in primary care can contribute to under-detection of substance use problems. When fully enacted in 2014, the Patient Protection and Affordable Care Act 2010 will address these barriers by supporting preventive services for substance abuse (screening, counseling) and integration of substance abuse care with primary care. One key factor that can help to achieve this goal is to incorporate the standardized screeners or common data elements for substance use and related disorders into the electronic health records (EHR) system in the health care setting. Incentives for care providers to adopt an EHR system for meaningful use are part of the Health Information Technology for Economic and Clinical Health Act 2009. This commentary focuses on recent evidence about routine screening and intervention for alcohol/drug use and related disorders in primary care. Federal efforts in developing common data elements for use as screeners for substance use and related disorders are described. A pressing need for empirical data on screening, brief intervention, and referral to treatment (SBIRT) for drug-related disorders to inform SBIRT and related EHR efforts is highlighted.

Biodiversity survey of the UNESCO Sheka forest biosphere reserve from February 2016 to May 2016

Data of amphibians, reptiles and birds surveyed from February 2016 to May 2016 in the UNESCO Sheka forest biosphere reserve are provided as an online open access data file.

Documentation

In order to become better prepared to support Research Data Management (RDM) practices in sciences and engineering, Queen’s University Library, together with the University Research Services, conducted a research study of all ranks of faculty members, as well as postdoctoral fellows and graduate students at the Faculty of Engineering & Applied Science, Departments of Chemistry, Computer Science, Geological Sciences and Geological Engineering, Mathematics and Statistics, Physics, Engineering Physics & Astronomy, School of Environmental Studies, and Geography & Planning in the Faculty of Arts and Science.

The LiDAR Compass: Extremely Lightweight Heading Estimation with Axis Maps

This paper introduces the LiDAR compass, a bounded and extremely lightweight heading estimation technique that combines a two-dimensional laser scanner and axis maps, which represent the orientations of flat surfaces in the environment. Although suitable for a variety of indoor and outdoor environments, the LiDAR compass is especially useful for embedded and real-time applications requiring low computational overhead. For example, when combined with a sensor that can measure translation (e.g., wheel encoders) the LiDAR compass can be used to yield accurate, lightweight, and very easily implementable localization that requires no prior mapping phase. The utility of using the LiDAR compass as part of a localization algorithm was tested on a widely-available open-source data set, an indoor environment, and a larger-scale outdoor environment. In all cases, it was shown that the growth in heading error was bounded, which significantly reduced the position error to less than 1% of the distance travelled.