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.

Turning Passive Detection Systems into Field Experiments: An Application Using Wetland Fishes and Enclosures to Track Fine-Scale Movement and Habitat Choice

Understanding habitat selection and movement remains a key question in behavioral ecology. Yet, obtaining a sufficiently high spatiotemporal resolution of the movement paths of organisms remains a major challenge, despite recent technological advances. Observing fine-scale movement and habitat choice decisions in the field can prove to be difficult and expensive, particularly in expansive habitats such as wetlands. We describe the application of passive integrated transponder (PIT) systems to field enclosures for tracking detailed fish behaviors in an experimental setting. PIT systems have been applied to habitats with clear passageways, at fixed locations or in controlled laboratory and mesocosm settings, but their use in unconfined habitats and field-based experimental setups remains limited. In an Everglades enclosure, we continuously tracked the movement and habitat use of PIT-tagged centrarchids across three habitats of varying depth and complexity using multiple flatbed antennas for 14 days. Fish used all three habitats, with marked species-specific diel movement patterns across habitats, and short-lived movements that would be likely missed by other tracking techniques. Findings suggest that the application of PIT systems to field enclosures can be an insightful approach for gaining continuous, undisturbed and detailed movement data in unconfined habitats, and for experimentally manipulating both internal and external drivers of these behaviors.

Effective energy conservation and management in the building sector : the answer to the energy predicament

Modern civilization has developed principally through man's harnessing of forces. For centuries man had to rely on wind, water and animal force as principal sources of power. The advent of the industrial revolution, electrification and the development of new technologies led to the application of wood, coal, gas, petroleum, and uranium to fuel new industries, produce goods and means of transportation, and generate the electrical energy which has become such an integral part of our lives. The geometric growth in energy consumption, coupled with the world's unrestricted growth in population, has caused a disproportionate use of these limited natural resources. The resulting energy predicament could have serious consequences within the next half century unless we commit ourselves to the philosophy of effective energy conservation and management. National legislation, along with the initiative of private industry and growing interest in the private sector has played a major role in stimulating the adoption of energy-conserving laws, technologies, measures, and practices. It is a matter of serious concern in the United States, where ninety-five percent of the commercial and industrial facilities which will be standing in the year 2000 - many in need of retrofit - are currently in place. To conserve energy, it is crucial to first understand how a facility consumes energy, how its users' needs are met, and how all internal and external elements interrelate. To this purpose, the major thrust of this report will be to emphasize the need to develop an energy conservation plan that incorporates energy auditing and surveying techniques. Numerous energy-saving measures and practices will be presented ranging from simple no-cost opportunities to capital intensive investments.

Tittmann and the 'Tiger Car' : competing conceptions of modernity in Haiti, 1946-50

The purpose of this project was to address the lack of scholarship on mid-twentieth century Haitian history and illustrate its significance. It employs primary and secondary sources in shaping a Gramscian historical narrative. Ideas of "everyday resistance" and internal and external politics are also be of significance to this work. In mid-twentieth century Haiti, the black-nationalist rhetoric of noirisme became the dominant political ideology. Blackness was amorphous and its application to politics was dependent upon class. In proclaiming blackness the average Haitian was attacking the class schism that beleaguered the island. Yet for the elite noirismewas a conduit to modernity and a useful tool for muting the division between rich and poor. With the election of Dumarsais Estimé in 1946, dialogue between the U.S. government, the Haitian elite, and the masses, relative to definitions of modernity played out within the new political reality of noirisme.

The Use of Hyphenated Spectrometric Techniques for the Environmental Forensic Assessment of Non-Traditional Pollutants and Degradates in the Greater Florida Everglades

A comprehensive investigation of sensitive ecosystems in South Florida with the main goal of determining the identity, spatial distribution, and sources of both organic biocides and trace elements in different environmental compartments is reported. This study presents the development and validation of a fractionation and isolation method of twelve polar acidic herbicides commonly applied in the vicinity of the study areas, including e.g. 2,4-D, MCPA, dichlorprop, mecroprop, picloram in surface water. Solid phase extraction (SPE) was used to isolate the analytes from abiotic matrices containing large amounts of dissolved organic material. Atmospheric-pressure ionization (API) with electrospray ionization in negative mode (ESP-) in a Quadrupole Ion Trap mass spectrometer was used to perform the characterization of the herbicides of interest. The application of Laser Ablation-ICP-MS methodology in the analysis of soils and sediments is reported in this study. The analytical performance of the method was evaluated on certified standards and real soil and sediment samples. Residential soils were analyzed to evaluate feasibility of using the powerful technique as a routine and rapid method to monitor potential contaminated sites. Forty eight sediments were also collected from semi pristine areas in South Florida to conduct screening of baseline levels of bioavailable elements in support of risk evaluation. The LA-ICP-MS data were used to perform a statistical evaluation of the elemental composition as a tool for environmental forensics. A LA-ICP-MS protocol was also developed and optimized for the elemental analysis of a wide range of elements in polymeric filters containing atmospheric dust. A quantitative strategy based on internal and external standards allowed for a rapid determination of airborne trace elements in filters containing both contemporary African dust and local dust emissions. These distributions were used to qualitative and quantitative assess differences of composition and to establish provenance and fluxes to protected regional ecosystems such as coral reefs and national parks.

The contradictions and complementarities of combining ERP systems with enterprise 2.0 supported informal systems

The chapter discusses both the complementary factors and contradictions of adopting ERP based systems with enterprise 2.0. ERP is characterized as achieving efficient business performance by enabling a standardized business process design, but at a cost of flexibility in operations. It is claimed that enterprise 2.0 can support flexible business process management and so incorporate informal and less structured interactions. A traditional view however is that efficiency and flexibility objectives are incompatible as they are different business objectives which are pursued separately in different organizational environments. Thus an ERP system with a primary objective of improving efficiency and an enterprise 2.0 system with a primary aim of improving flexibility may represent a contradiction and lead to a high risk of failure if adopted simultaneously. This chapter will use case study analysis to investigate the use of a combination of ERP and enterprise 2.0 in a single enterprise with the aim of improving both efficiency and flexibility in operations. The chapter provides an in-depth analysis of the combination of ERP with enterprise 2.0 based on social-technical information systems management theory. The chapter also provides a summary of the benefits of the combination of ERP systems and enterprise 2.0 and how they could contribute to the development of a new generation of business management that combines both formal and informal mechanisms. For example, the multiple-sites or informal communities of an enterprise could collaborate efficiently with a common platform with a certain level of standardization but also have the flexibility in order to provide an agile reaction to internal and external events.

Nancy Spero: pain and politics, 1966-1976

The ten-year period that started with Nancy Spero’s War Series (1966-70) and ended with the completion of Torture of Women (1974-6) were of vital importance to the development of this key figure of feminist art. This was the moment when Spero turned her focus to politics, departing from a practice that was concerned with personal disaffection, instead focusing on profoundly social concerns. Essential to this evolution is a focus on pain. From the War Series through the Artaud Paintings (1970-71), Codex Artaud (1971-2), and Torture of Women, pain, both internal and external, was imagined in multiple forms. In Spero’s explorations of the theme, pain becomes metaphoric of the experience of women living under patriarchy, an amorphous but still profoundly disabling sensation that attacks both body and mind. This thesis explores Spero’s use of physical pain during moment of feminist art’s emergence, seeing it as a political metaphor for the way in which patriarchy invisibly controls and undermines women. Framed broadly by the question of art's relationship with politics during this turbulent period of anti-war and feminist activism, this thesis closely examines the way in which an analogy to pain figures the body in the work in complex terms, pursuing an ideological ambition through recourse to feeling.

Effect of Performance Feedback on Perceived Knowledge and Likelihood to Pursue Continuing Education

The purpose of this study was to assess the effect of performance feedback on Athletic Trainers’ (ATs) perceived knowledge (PK) and likelihood to pursue continuing education (CE). The investigation was grounded in the theories of “the definition of the situation” (Thomas & Thomas, 1928) and the “illusion of knowing,” (Glenberg, Wilkinson, & Epstein, 1982) suggesting that PK drives behavior. This investigation measured the degree to which knowledge gap predicted CE seeking behavior by providing performance feedback designed to change PK. A pre-test post-test control-group design was used to measure PK and likelihood to pursue CE before and after assessing actual knowledge. ATs (n=103) were randomly sampled and assigned to two groups, with and without performance feedback. Two independent samples t-tests were used to compare groups on the difference scores of the dependent variables. Likelihood to pursue CE was predicted by three variables using multiple linear regression: perceived knowledge, pre-test likelihood to pursue CE, and knowledge gap. There was a 68.4% significant difference (t101= 2.72, p=0.01, ES=0.45) between groups in the change scores for likelihood to pursue CE because of the performance feedback (Experimental group=13.7% increase; Control group= 4.3% increase). The strongest relationship among the dependent variables was between pre-test and post-test measures of likelihood to pursue CE (F2,102=56.80, p<0.01, r=0.73, R2=0.53). The pre- and post-test predictive relationship was enhanced when group was included in the model. In this model [YCEpost=0.76XCEpre-0.34 Xgroup+2.24+E], group accounted for a significant amount of unique variance in predicting CE while the pre-test likelihood to pursue CE variable was held constant (F3,102=40.28, p<0.01,: r=0.74, R2=0.55). Pre-test knowledge gap, regardless of group allocation, was a linear predictor of the likelihood to pursue CE (F1,102=10.90, p=.01, r=.31, R2=.10). In this investigation, performance feedback significantly increased participants’ likelihood to pursue CE. Pre-test knowledge gap was a significant predictor of likelihood to pursue CE, regardless if performance feedback was provided. ATs may have self-assessed and engaged in internal feedback as a result of their test-taking experience. These findings indicate that feedback, both internal and external, may be necessary to trigger CE seeking behavior.

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.

Seawater carbonate chemistry and biological processes of coccolithophore (Gephyrocapsa oceanica and Coccolithus pelagicus ssp. braarudii) during experiments, 2011

All species of coccolithophore appear to respond to perturbations of carbonate chemistry in a different way. Here, we show that the degree of malformation, growth rate and stable isotopic composition of organic matter and carbonate produced by two contrasting species of coccolithophore (Gephyrocapsa oceanica and Coccolithus pelagicus ssp. braarudii) are indicative of differences between their photosynthetic and calcification response to changing DIC levels (ranging from ~1100 to ~7800 µmol/kg) at constant pH (8.13 ± 0.02). Gephyrocapsa oceanica thrived under all conditions of DIC, showing evidence of increased growth rates at higher DIC, but C. braarudii was detrimentally affected at high DIC showing signs of malformation, and decreased growth rates. The carbon isotopic fractionation into organic matter and the coccoliths suggests that C. braarudii utilises a common internal pool of carbon for calcification and photosynthesis but G. oceanica relies on independent supplies for each process. All coccolithophores appear to utilize bicarbonate as their ultimate source of carbon for calcification resulting in the release of a proton. But, we suggest that this proton can be harnessed to enhance the supply of CO2(aq) for photosynthesis either from a large internal HCO3- pool which acts as a pH buffer (C. braarudii), or pumped externally to aid the diffusive supply of CO2 across the membrane from the abundant HCO3- (G. oceanica), likely mediated by an internal and external carbonic anhydrase respectively. Our simplified hypothetical spectrum of physiologies may provide a context to understand different species response to changing pH and DIC, the species-specific delta p and calcite "vital effects", as well as accounting for geological trends in coccolithophore cell size.

Social Media Strategies in the Retail Sector: Analysis and Recommendations for Three Multi-National Retailers

During the last twenty years (1995-2015), the world of commerce has expanded beyond the traditional brick-and-mortar high street to a global shop front accessible to billions of users via the Worldwide Web (WWW). Consumers are now using the web to immerse themselves in virtual shop fronts, using Social Media (SM) to communicate and share product ideas with friends and family. Retail organisations recognise the need to develop and adapt their strategies to respond to the increasing use of SM. New goals must be set in order to identify how companies will integrate social media into current practices. This research aims to suggest an advisable and comprehensive SM strategy for companies operating in the global retail sector, based on an exploratory analysis of three multi-national retail organisations' existing SM strategies. This will be assessed in conjunction with a broader investigation into social media in the retail industry. From this, a strategy will be devised to improve internal and external communication as well as knowledge management through the use of social media. Findings suggest that the use of SM within the retail industry has dramatically improved collaboration and communication processes for organisations as they are now able to converse better with stakeholders and the tools are relatively simple to integrate and implement as they benefit one another.

A Social Networking Strategy for Improving Knowledge Management and Communication in the Travel Industry

In today’s technology-driven marketplace, the adoption and management of corporate and customer-facing Social Networking Sites (SNs) is often viewed as a key success factor for Travel Industry (TI) organisations. Knowledge management and the sharing of expertise and experiences through communication between internal and external stakeholders via social networks is an activity which TI organisations are aiming to exploit in order to improve the open sharing, retrieval, organisation and leveraging of knowledge. Through a study of currently-available literature relating to social networking adoption within the TI and a case study analysis of corporate social networking practices at three multi-national TI organisations (British Airways, Thomas Cook and Marriott Hotels), it may be observed that correlations exist between the development of social networking and the processes TI organisations now use to manage knowledge. We explore how these companies are currently utilizing SNs to improve knowledge management practices inside and outside of their organisational boundaries. From our analysis, lessons may emerge as to how TI companies are gaining competitive advantage through the use of social networking; a proposed strategy is identified to determine how TI organisations may make best use of social networks.

FE simulation and experimental tests of high-strength structural bolts under tension

Experimental tests have been completed for high-strength 8.8 bolts for studying their mechanical performance subjected to tensile loading. As observed from these tests, failure of structural bolts has been identified as in one of two ways: threads stripping and necking of the threaded portion of the bolt shank, which is possibly due to the degree of fit between internal and external threads. Following the experimental work, a numerical approach has been developed for demonstration of the tensile performance with proper consideration of tolerance class between bolts and nuts. The degree of fit between internal and external threads has been identified as a critical factor affecting failure mechanisms of high-strength structural bolts in tension, which is caused by the machining process. In addition, different constitutive material laws have been taken into account in the numerical simulation, demonstrating the entire failure mechanism for structural bolts with different tolerance classes in their threads. It is also observed that the bolt capacities are closely associated with their failure mechanisms.

‘New’ migrant identities: unravelling opportunities and restrictions

Labour and capital mobility from globalisation has given rise to significant increases in the reliance of migrant labour in established gateways, but also in new migration destinations. Many aspects of migrant incorporation in new migration destinations have received some attention, not least regarding employer and employee relations. Less attention has been focused on the construction of migrant as a marker of identification, although identities, particularly regarding gender and ethnicity, in the workplace have received considerable attention. This article aims to illuminate knowledge on how migration produces social change thereby responding to a call from Batnitzky et al. (2009, p. 1290) for additional attention on what ‘the practical and symbolic effects of migration are as people move across different structures and institutions of social control….’ Mindful of Goffman’s (1969, 1983) emphasis on individual interactions and experiences, it examines what it means to be a migrant in terms of everyday encounters and experiences. It investigates the array and interplay of internal and external processes that create migrant identities and the implications of this for social integration.

The paper argues that one of the paradoxes of globalisation, and of the associated increased levels of migrant labour, is the construction of the migrant identity that ultimately impedes social integration. It shows how the application of migrant identity (internally and externally) bestows a particular status that affects (options for) individual behaviour and subsequent actions and outcomes. The paper argues that while migrants value the migrant identity status because of the benefits that it brings, this status can also cause high levels of dissatisfaction among migrants and it can exclude migrants from wider benefits of full citizenship. Migrants have individual identification processes, but external forces, including social structures and institutions, also affect migrant identity. These forces help to shape individual expectations and standards, contributing to identity interruption and dissonance.

The paper is structured as follows: it uses social identity theory as a means of understanding what it is to be a ‘migrant’ in a new destination, while simultaneously recognising the inevitability of this generic label - migrants are an extremely heterogeneous group, made up of individuals with different experiences, values and so forth. The analysis considers the significance of context and of social interactions, thus paying attention to how identity is constructed and performed by the individual and also assigned by others. Empirical evidence is used to examine how having a migrant status affects individual prospects. The paper evaluates the extent to which patterns and processes of migration present an opportunity for social change, positive or negative.

Development of sustainable, innovative and energy-efficient concrete, based on the integration of all-waste materials: SUS-CON panels for building applications

The building sector requires the worldwide production of 4 billion tonnes of cement annually, consuming more than 40% of global energy and accounting for about 8% of the total CO2 emissions. The SUS-CON project aimed at integrating waste materials in the production cycle of concrete, for both ready-mixed and pre-cast applications, resulting in an innovative light-weight, ecocompatible and cost-effective construction material, made by all-waste materials and characterized by enhanced thermal insulation performance and low embodied energy and CO2. Alkali activated “cementless” binders, which have recently emerged as eco-friendly construction materials, were used in conjunction with lightweight recycled aggregates to produce sustainable concrete for a range of applications. This paper presents some results from the development of a concrete made with a geopolymeric binder (alkali activated fly ash) and aggregate from recycled mixed plastic. Mix optimisation was achieved through an extensive investigation on production parameters for binder and aggregate. The mix recipe was developed for achieving the required fresh and hardened properties. The optimised mix gave compressive strength of about 7 MPa, flexural strength of about 1.3 MPa and a thermal conductivity of 0.34 W/mK. Fresh and hardened properties were deemed suitable for the industrial production of precast products. Precast panels were designed and produced for the construction of demonstration buildings. Mock-ups of about 2.5 x 2.5 x 2.5 m were built at a demo park in Spain both with SUS-CON and Portland cement concrete, monitoring internal and external temperatures. Field results indicate that the SUS-CON mock-ups have better insulation. During the warmest period of the day, the measured temperature in the SUS-CON mock-ups was lower.