Chlorine contribution to quantitative structure and activity relationship models of disinfection by -products' quantum chemical descriptors and toxicities

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: (1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbital (E LUMO) via QSAR modelling and analysis; (2) to validate the models by using internal and external cross-validation techniques; (3) to quantify the model uncertainties through Taylor and Monte Carlo Simulation. One of the very important ways to predict molecular properties such as ELUMO is using QSAR analysis. In this study, number of chlorine (NCl ) and number of carbon (NC) as well as energy of the highest occupied molecular orbital (EHOMO) are used as molecular descriptors. There are typically three approaches used in QSAR model development: (1) Linear or Multi-linear Regression (MLR); (2) Partial Least Squares (PLS); and (3) Principle Component Regression (PCR). In QSAR analysis, a very critical step is model validation after QSAR models are established and before applying them to toxicity prediction. The DBPs to be studied include five chemical classes: chlorinated alkanes, alkenes, and aromatics. In addition, validated QSARs are developed to describe the toxicity of selected groups (i.e., chloro-alkane and aromatic compounds with a nitro- or cyano group) of DBP chemicals to three types of organisms (e.g., Fish, T. pyriformis, and P.pyosphoreum) based on experimental toxicity data from the literature. The results show that: (1) QSAR models to predict molecular property built by MLR, PLS or PCR can be used either to select valid data points or to eliminate outliers; (2) The Leave-One-Out Cross-Validation procedure by itself is not enough to give a reliable representation of the predictive ability of the QSAR models, however, Leave-Many-Out/K-fold cross-validation and external validation can be applied together to achieve more reliable results; (3) E LUMO are shown to correlate highly with the NCl for several classes of DBPs; and (4) According to uncertainty analysis using Taylor method, the uncertainty of QSAR models is contributed mostly from NCl for all DBP classes.

Effects of Adolescent Depressive Symptoms, Pubertal Development, and Interpersonal Relationship Satisfaction on Sexual Risk Behaviors in Adolescent Romantic Couples

This study examined links between adolescent depressive symptoms, actual pubertal development, perceived pubertal timing relative to one’s peers, adolescent-maternal relationship satisfaction, and couple sexual behavior. Assessments of these variables were made on each couple member separately and then these variables were used to predict the sexual activity of the couple. Participants were drawn from the National Longitudinal Study of Adolescent Health (Add Health; Bearman et al., 1997; Udry, 1997) data set (N = 20,088; aged 12-18 years). Dimensions of adolescent romantic experiences using the total sample were described and then a subsample of romantically paired adolescents (n = 1,252) were used to test a risk and protective model for predicting couple sexual behavior using the factors noted above. Relevant measures from the Wave 1 Add Health measures were used. Most of the items used in Add Health to assess romantic relationship experiences, adolescent depressive symptoms, pubertal development (actual and perceived), adolescent-maternal relationship satisfaction, and couple sexual behavior were drawn from other national surveys or from scales with well documented psychometric properties. Results demonstrated that romantic relationships are part of most adolescents’ lives and that adolescents’ experiences with these relationships differ markedly by age, sex, and race/ethnicity. Further, each respective couple member’s pubertal development, perceived pubertal timing, and maternal relationship satisfaction were useful in predicting sexual risk-promoting and risk-reducing behaviors in adolescent romantic couples. Findings in this dissertation represent an initial step toward evaluating explanatory models of adolescent couple sexual behavior.

Medium change monitoring using ambient seismic noise and coda wave interferometry: examples from intraplate NE Brazil and the Mid-Atlantic Ridge

This thesis presents and discusses the results of ambient seismic noise correlation for two different environments: intraplate and Mid-Atlantic Ridge. The coda wave interferometry method has also been tested for the intraplate data. Ambient noise correlation is a method that allows to retrieve the structural response between two receivers from ambient noise records, as if one of the station was a virtual source. It has been largely used in seismology to image the subsurface and to monitor structural changes associated mostly with volcanic eruptions and large earthquakes. In the intraplate study, we were able to detect localized structural changes related to a small earthquake swarm, which main event is mR 3.7, North-East of Brazil. We also showed that the 1-bit normalization and spectral whitening result on the loss of waveform details and that the phase auto-correlation, which is amplitude unbiased, seems to be more sensitive and robust for our analysis of a small earthquake swarm. The analysis of 6 months of data using cross-correlations detect clear medium changes soon after the main event while the auto-correlations detect changes essentially after 1 month. It could be explained by fluid pressure redistribution which can be initiated by hydromechanical changes and opened path ways to shallower depth levels due to later occurring earthquakes. In the Mid-Atlantic Ridge study, we investigate structural changes associated with a mb 4.9 earthquake in the region of the Saint Paul transform fault. The data have been recorded by a single broadband seismic station located at less than 200 km from the Mid-Atlantic ridge. The results of the phase auto-correlation for a 5-month period, show a strong co-seismic medium change followed by a relatively fast post-seismic recovery. This medium change is likely related to the damages caused by the earthquake’s ground shaking. The healing process (filling of the new cracks) that lasted 60 days can be decomposed in two phases, a fast recovery (70% in ~30 days) in the early post-seismic stage and a relatively slow recovery later (30% in ~30 days). In the coda wave interferometry study, we monitor temporal changes of the subsurface caused by the small intraplate earthquake swarm mentioned previously. The method was first validated with synthetics data. We were able to detect a change of 2.5% in the source position and a 15% decrease of the scatterers’ amount. Then, from the real data, we observed a rapid decorrelation of the seismic coda after the mR 3.7 seismic event. This indicates a rapid change of the subsurface in the fault’s region induced by the earthquake.

Medium change monitoring using ambient seismic noise and coda wave interferometry: examples from intraplate NE Brazil and the Mid-Atlantic Ridge

This thesis presents and discusses the results of ambient seismic noise correlation for two different environments: intraplate and Mid-Atlantic Ridge. The coda wave interferometry method has also been tested for the intraplate data. Ambient noise correlation is a method that allows to retrieve the structural response between two receivers from ambient noise records, as if one of the station was a virtual source. It has been largely used in seismology to image the subsurface and to monitor structural changes associated mostly with volcanic eruptions and large earthquakes. In the intraplate study, we were able to detect localized structural changes related to a small earthquake swarm, which main event is mR 3.7, North-East of Brazil. We also showed that the 1-bit normalization and spectral whitening result on the loss of waveform details and that the phase auto-correlation, which is amplitude unbiased, seems to be more sensitive and robust for our analysis of a small earthquake swarm. The analysis of 6 months of data using cross-correlations detect clear medium changes soon after the main event while the auto-correlations detect changes essentially after 1 month. It could be explained by fluid pressure redistribution which can be initiated by hydromechanical changes and opened path ways to shallower depth levels due to later occurring earthquakes. In the Mid-Atlantic Ridge study, we investigate structural changes associated with a mb 4.9 earthquake in the region of the Saint Paul transform fault. The data have been recorded by a single broadband seismic station located at less than 200 km from the Mid-Atlantic ridge. The results of the phase auto-correlation for a 5-month period, show a strong co-seismic medium change followed by a relatively fast post-seismic recovery. This medium change is likely related to the damages caused by the earthquake’s ground shaking. The healing process (filling of the new cracks) that lasted 60 days can be decomposed in two phases, a fast recovery (70% in ~30 days) in the early post-seismic stage and a relatively slow recovery later (30% in ~30 days). In the coda wave interferometry study, we monitor temporal changes of the subsurface caused by the small intraplate earthquake swarm mentioned previously. The method was first validated with synthetics data. We were able to detect a change of 2.5% in the source position and a 15% decrease of the scatterers’ amount. Then, from the real data, we observed a rapid decorrelation of the seismic coda after the mR 3.7 seismic event. This indicates a rapid change of the subsurface in the fault’s region induced by the earthquake.

The prevalence of hyperglycaemia and its relationship with mortality, readmissions and length of stay in an older acute surgical population : a multicentre study

Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Patterns of weight change after the diagnosis of type 2 diabetes in Scotland and their relationship with glycaemic control, mortality and cardiovascular outcomes: a retrospective cohort study

Acknowledgements The authors would like to thank the Scottish Diabetes Research Network Epidemiology Group for granting permission to use this database. They also thank the data management team in the University of Aberdeen who were the initial conduit for access to these data and also provided validation to the various data cleaning criteria applied. Jeremy J Walker, University of Edinburgh, was invaluable for the original funding application and initial exploration of data. HSRU is funded by the Chief Scientist Office of the Scottish Government Health and Social Care Directorates. Funding Chief Scientist Office (CSO) reference number: CZG/2/571.

The prevalence of hyperglycaemia and its relationship with mortality, readmissions and length of stay in an older acute surgical population : a multicentre study

Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://www.bmj.com/company/products-services/rights-and-licensing/

Validation of the English version of the Scale for Psychosocial Factors in Food Allergy and the relationship with mental health, quality of life, and self-efficacy

Background. The Scale for Psychosocial Factors in Food Allergy (SPS-FA) is based on the biopsychosocial model of health and was developed and validated in Chile to measure the interaction between psychological variables and allergy symptoms in the child. We sought to validate this scale in an English speaking population and explore its relationship with parental quality of life, self-efficacy, and mental health. Methods. Parents (n = 434) from the general population in the UK, who had a child with a clinical diagnosis of food allergy, completed the SPS-FA and validated scales on food allergy specific parental quality of life (QoL), parental self-efficacy, and general mental health. Findings. The SPS-FA had good internal consistency (alphas = .61-.86). Higher scores on the SPS-FA significantly correlated with poorer parental QoL, self-efficacy, and mental health. All predictors explained 57% of the variance in SPS-FA scores with QoL as the biggest predictor (β = .52). Discussion. The SPS-FA is a valid scale for use in the UK and provides a holistic view of the impact of food allergy on the family. In conjunction with health-related QoL measures, it can be used by health care practitioners to target care for patients and evaluate psychological interventions for improvement of food allergy management.

Nurses’ perceptions of nursing presence and the relationship between nursing presence and moral sensitivity in nurses working with people with dementia in residential care

Aim: The aim of this study was to measure nursing presence among nurses caring for people with dementia in residential care settings, and to investigate the relationship between nursing presence and moral sensitivity. Background: Nursing presence is a core relational skill in nursing and holds many benefits for nurses and their patients. Moral sensitivity is defined as how one recognises the moral elements of a situation, and how one’s moral or ethical decision making may impact on an individual. Methods: A descriptive, cross sectional quantitative methodology was used with a sample of 150 registered nurses. The Presence of Nursing Scale for Registered Nurses was used to investigate nursing presence, and the Moral Sensitivity Questionnaire for moral sensitivity. Results: Findings from the study demonstrated that participants agreed with the majority of elements of nursing presence, (mean 76.97, SD= 7.51). A mean score of 36.22 was evidence of a well developed level of moral sensitivity in participants. Nurses who perceived themselves to be highly present to their patients also scored highest on certain elements of moral sensitivity such as moral strength. Nursing presence was also found to be more developed in those participants that rated themselves as having higher levels of expertise based on Benner’s (1984) definitions. Older nurses also scored higher on nursing presence. There was a high level of agreement that factors such as lack of time (n=133), and heavy workload influenced nursing presence. Nurses, who were older and had longer clinical experience, were shown to have greater moral strength. There were differences in elements of moral sensitivity between groups of nurses who ranked themselves according to Benner’s (1984) competence framework with higher scores evident in the more expert groups. Conclusion: Overall, this study showed that participants had a well developed level of nursing presence, and certain elements of moral sensitivity are positively related to nursing presence. Nursing presence appears to be linked to the level of expertise of the nurse but factors such as time and workload do influence nursing presence.

Symptom burden and its relationship to functional performance in patients with chronic obstructive pulmonary disease

The aim of this study was to explore symptom burden and its relationship to functional performance in patients with COPD. A descriptive, cross-sectional, correlational survey design was used and a sample of 214 patients with COPD. The sample was recruited from patients attending one of the major teaching hospitals in Dublin. Symptom burden was measured using the Memorial Symptom Assessment Scale (MSAS), and the functional performance was measured using the Functional Performance Inventory-Short Form (FPISF). Findings revealed that participants experienced a median of 13 symptoms. The most burdensome symptoms were shortness of breath, lack of energy, difficulty sleeping, worrying, dry mouth, feeling nervous, feeling irritable, and feeling sad. Participants with very severe COPD had the greatest symptom burden, followed by those with severe COPD, moderate COPD, and mild COPD. Symptom burden was higher for the psychological symptoms compared to the physical symptoms. Participants with mild COPD had the highest functional performance, followed by those with moderate COPD, very severe COPD, and severe COPD. Twenty symptoms were negatively correlated with overall functional performance, indicating that high symptom burden for those symptoms was associated with low overall functional performance. Moderate, negative, statistically significant correlations were found between the total symptom burden and overall functional performance, physical symptom burden and overall functional performance and psychological symptom burden and overall functional performance. A negative linear relationship was found between total symptom burden and overall functional performance among all stages of COPD except the mild group. No relationship was found between total symptom burden and overall functional performance for the moderate group. Healthcare professionals need to broaden the clinical and research assessment of physical and psychological symptoms in COPD; alleviating the burden of these symptoms may promote improved functional performance.

Irish and Jordanian general student nurses’ attitudes towards people with mental illness (PWMI) and their relationship to cultural and religious beliefs

Background Attitudes held and cultural and religious beliefs of general nursing students towards individuals with mental health problems are key factors that contribute to the quality of care provided. Negative attitudes towards mental illness and to individuals with mental health problems are held by the general public as well as health professionals. Negative attitudes towards people with mental illness have been reported to be associated with low quality of care, poor access to health care services and feelings of exclusion. Furthermore, culture has been reported to play a significant role in shaping people’s attitudes, values, beliefs, and behaviours, but has been poorly investigated. Research has also found that religious beliefs and practices are associated with better recovery for individuals with mental illness and enhanced coping strategies and provide more meaning and purpose to thinking and actions. The literature indicated that both Ireland and Jordan lack baseline data of general nurses’ and general nursing students’ attitudes towards mental illness and associated cultural and religious beliefs. Aims: To measure general nursing students’ attitudes towards individuals with mental illness and their relationships to socio-demographic variables and cultural and religious beliefs. Method: A quantitative descriptive study was conducted (n=470). 185 students in Jordan and 285 students in Ireland participated, with a response rate of 86% and 73%, respectively. Data were collected using the Community Attitudes towards the Mentally Ill instrument and a Cultural and Religious Beliefs Scale to People with Mental Illness constructed by the author. Results: Irish students reported more positive attitudes yet did not have strong cultural and religious beliefs compared to students from Jordan. Country of origin, considering a career in mental health nursing, knowing somebody with mental illness and cultural and religious beliefs were the most significant variables associated with students’ attitudes towards people with mental illness. In addition, students living in urban areas reported more positive attitudes to people with mental illness compared to those living in rural areas.

Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbital (ELUMO) via QSAR modelling and analysis; 2) to validate the models by using internal and external cross-validation techniques; 3) to quantify the model uncertainties through Taylor and Monte Carlo Simulation. One of the very important ways to predict molecular properties such as ELUMO is using QSAR analysis. In this study, number of chlorine (NCl) and number of carbon (NC) as well as energy of the highest occupied molecular orbital (EHOMO) are used as molecular descriptors. There are typically three approaches used in QSAR model development: 1) Linear or Multi-linear Regression (MLR); 2) Partial Least Squares (PLS); and 3) Principle Component Regression (PCR). In QSAR analysis, a very critical step is model validation after QSAR models are established and before applying them to toxicity prediction. The DBPs to be studied include five chemical classes: chlorinated alkanes, alkenes, and aromatics. In addition, validated QSARs are developed to describe the toxicity of selected groups (i.e., chloro-alkane and aromatic compounds with a nitro- or cyano group) of DBP chemicals to three types of organisms (e.g., Fish, T. pyriformis, and P.pyosphoreum) based on experimental toxicity data from the literature. The results show that: 1) QSAR models to predict molecular property built by MLR, PLS or PCR can be used either to select valid data points or to eliminate outliers; 2) The Leave-One-Out Cross-Validation procedure by itself is not enough to give a reliable representation of the predictive ability of the QSAR models, however, Leave-Many-Out/K-fold cross-validation and external validation can be applied together to achieve more reliable results; 3) ELUMO are shown to correlate highly with the NCl for several classes of DBPs; and 4) According to uncertainty analysis using Taylor method, the uncertainty of QSAR models is contributed mostly from NCl for all DBP classes.

Enviromagnetic, major element, and grain-size analyses of surface sediment samples along the continental margin between East Brazil and Patagonia

Continental margin sediments of SE South America originate from various terrestrial sources, each conveying specific magnetic and element signatures. Here, we aim to identify the sources and transport characteristics of shelf and slope sediments deposited between East Brazil and Patagonia (20°-48°S) using enviromagnetic, major element, and grain-size data. A set of five source-indicative parameters (i.e., chi-fd%, ARM/IRM, S0.3T, SIRM/Fe and Fe/K) of 25 surface samples (16-1805 m water depth) was analyzed by fuzzy c-means clustering and non-linear mapping to depict and unmix sediment-province characteristics. This multivariate approach yields three regionally coherent sediment provinces with petrologically and climatically distinct source regions. The southernmost province is entirely restricted to the slope off the Argentinean Pampas and has been identified as relict Andean-sourced sands with coarse unaltered magnetite. The direct transport to the slope was enabled by Rio Colorado and Rio Negro meltwaters during glacial and deglacial phases of low sea level. The adjacent shelf province consists of coastal loessoidal sands (highest hematite and goethite proportions) delivered from the Argentinean Pampas by wave erosion and westerly winds. The northernmost province includes the Plata mudbelt and Rio Grande Cone. It contains tropically weathered clayey silts from the La Plata Drainage Basin with pronounced proportions of fine magnetite, which were distributed up to ~24° S by the Brazilian Coastal Current and admixed to coarser relict sediments of Pampean loessoidal origin. Grain-size analyses of all samples showed that sediment fractionation during transport and deposition had little impact on magnetic and element source characteristics. This study corroborates the high potential of the chosen approach to access sediment origin in regions with contrasting sediment sources, complex transport dynamics, and large grain-size variability.

The Worsening of the employment and work conditions and its relationship to the self-perceived health in European working population. Relevance and effects of the latest socioeconomic crisis

The recent crisis of the capitalistic economic system has altered the working conditions and occupations in the European Union. The recession situation has accelerated trends and has brought transformations that have been observed before. Changes have not looked the same way in all the countries of the Union. The social occupation norms, labour relations models and the type of global welfare provision can help underline some of these inequalities. Poor working conditions can expose workers to situations of great risk. This is one of the basic assumptions of the theoretical models and analytical studies of the approach to the psychosocial work environment. Changes in working conditions of the population seems to be important to explain in the worst health states. To observe these features in the current period of economic recession it has made a comparative study of trend through the possibilities of the European Working Conditions Survey in the 2005 and 2010 editions. It has also set different multivariate logistic regression models to explore potential partnerships with the worst conditions of employment and work. It seems that the economic crisis has intensified changes in working conditions and highlighted the effects of those conditions on the poor health of the working population. This conclusion can’t be extended for all EU countries; some differences were observed in terms of global welfare models.

What is social innovation? The paradigm shift and its relationship with Social Work

Innovation is a fundamental part of social work. In recent years there has been a shift in the innovation paradigm, making it easier to accept this relationship. National and supranational policies aimed at promoting innovation appear to be specifically guided by this idea. To be able to affirm this hypothesis, it is necessary to review the perception that social workers have of their duties. It is also useful to examine particular cases that show how such social innovation arises.