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.

A frame analysis of the leadership styles of dental and medical school deans

The purpose of this study was to determine how dental and medical school deans perceived their own leadership styles and how many management/leadership perspectives they used when approaching a problem. A descriptive and correlational study was conducted which examined the leadership orientations or "frames" utilized by these deans. Four frames--the structural, the human resource, the political, and the symbolic--emerged from leadership studies which described the behavior of leaders in organizational actions and problem solving.^ Employing the repeated measures ANCOVA, it was found that there were no significant interactions between type of dean and perceptions or perspectives. However, the main effects of both leadership style perceptions and the use of perspectives were significant. This indicated that over the total sample of deans, both perceptions and perspectives were used differently; the deans perceived themselves and used perspectives the highest for the human resource frame and the lowest for the political frame. Also, dental deans' mean use overall of the four perspective frames was higher than the medical deans. In addition to the ANCOVA, t-tests performed on perceptions revealed that the deans perceived the frames differently in three human resource items. Pearson's correlations indicated that for the combined sample of deans, significant negative correlations existed when the human resource or symbolic frame was compared to the structural frame. All of the deans used multiple frames, allowing them to re-frame or combine frames according to the situation. ^

Sequence analysis of complementary DNAs encoding C3 in the nurse shark ({\it Ginglymostoma cirratum\/})

Mammalian C3 is a pivotal complement protein, encoded for by a single gene. In some vertebrate species multiple C3 isoforms are products of different C3 genes. The goal of this study was to determine whether multiple genes encode for shark C3. A protocol was developed for the isolation of mRNA from shark blood for the isolation of C3 cDNA clones. RT-PCR amplification of mRNA, using sense (GCGEQNM) and antisense (TWLTAYV) primers encoding conserved regions of human C3, yielded 21 clones. The C3-like clones isolated shared 97% similarity with each other and 40% similarity to human C3. RACE-PCR amplification of shark liver RNA, using gene specific primers, yielded products ranging from 1800bp to 3000bp. Deduced amino acid sequence, corresponding to 408bp of the 1800bp fragment, was obtained which showed 51% similarity to human C3. These results suggest that nurse shark C3 might be encoded for by more than one gene. ^

Comparative analysis of a moderating and mediating model of stress, appraisal, and coping in Hispanic and non-Hispanic Alzheimer's disease caregivers

This dissertation utilizes a cross-sectional study to examine the phenomenon of caregiving within a theoretically grounded stress, appraisal, and coping model. Hispanic and non-Hispanic caregivers were studied to examine the factors associated with variance in caregiver appraisal, coping, and outcomes of caregiving strain (depression and somatic complaints) and caregiving gain (life satisfaction, mastery, and personal gain). A purposive sampling strategy was used to recruit 204 Alzheimer's disease caregivers in South Florida. A self-report questionnaire was used to collect demographic data, and to measure stress, appraisal, coping, and psychological well-being of caregivers. Regression equations were developed to compare moderating and mediating models of appraisal and coping. Emotion-focused coping skills were found to significantly moderate the effects of stress (F [1,195] = 4.62, p < .05), explaining approximately 21% of the variance in satisfaction was found to moderate the effects of stress (F [1,195] = 7.09; p < .05), explaining approximately 27% of the variance in personal gain and approximately 8% of the variance in life satisfaction (F [1,195] = 4.14; p < .05). Appraisal of Burden was found to significantly mediate the effects of stress, explaining approximately 30% of the variance in somatic complaints (F [1,196] = 31.60; p < .001) and 32% of the variance in depression (F [1,196] = 38.18; p < .001). The results of the analyses indicate that appraisal and coping skills are important variables in the stress process. The results of this study underscore the importance of accounting for positive and negative outcomes in providing a fuller understanding of the stress, appraisal and coping process of Alzheimer's Disease caregivers. ^

Fiscal and organizational determinants of transportation outcomes: A quantitative and qualitative analysis of sustainability factors

Federal transportation legislation in effect since 1991 was examined to determine outcomes in two areas: (1) The effect of organizational and fiscal structures on the implementation of multimodal transportation infrastructure, and (2) The effect of multimodal transportation infrastructure on sustainability. Triangulation of methods was employed through qualitative analysis (including key informant interviews, focus groups and case studies), as well as quantitative analysis (including one-sample t-tests, regression analysis and factor analysis). ^ Four hypotheses were directly tested: (1) Regions with consolidated government structures will build more multimodal transportation miles: The results of the qualitative analysis do not lend support while the results of the quantitative findings support this hypothesis, possibly due to differences in the definitions of agencies/jurisdictions between the two methods. (2) Regions in which more locally dedicated or flexed funding is applied to the transportation system will build a greater number of multimodal transportation miles: Both quantitative and qualitative research clearly support this hypothesis. (3) Cooperation and coordination, or, conversely, competition will determine the number of multimodal transportation miles: Participants tended to agree that cooperation, coordination and leadership are imperative to achieving transportation goals and objectives, including targeted multimodal miles, but also stressed the importance of political and financial elements in determining what ultimately will be funded and implemented. (4) The modal outcomes of transportation systems will affect the overall health of a region in terms of sustainability/quality of life indicators: Both the qualitative and the quantitative analyses provide evidence that they do. ^ This study finds that federal legislation has had an effect on the modal outcomes of transportation infrastructure and that there are links between these modal outcomes and the sustainability of a region. It is recommended that agencies further consider consolidation and strengthen cooperation efforts and that fiscal regulations are modified to reflect the problems cited in qualitative analysis. Limitations of this legislation especially include the inability to measure sustainability; several measures are recommended. ^

Spatial-temporal mining of archived automatic vehicle location (AVL) data for transit service planning applications

An Automatic Vehicle Location (AVL) system is a computer-based vehicle tracking system that is capable of determining a vehicle's location in real time. As a major technology of the Advanced Public Transportation System (APTS), AVL systems have been widely deployed by transit agencies for purposes such as real-time operation monitoring, computer-aided dispatching, and arrival time prediction. AVL systems make a large amount of transit performance data available that are valuable for transit performance management and planning purposes. However, the difficulties of extracting useful information from the huge spatial-temporal database have hindered off-line applications of the AVL data. ^ In this study, a data mining process, including data integration, cluster analysis, and multiple regression, is proposed. The AVL-generated data are first integrated into a Geographic Information System (GIS) platform. The model-based cluster method is employed to investigate the spatial and temporal patterns of transit travel speeds, which may be easily translated into travel time. The transit speed variations along the route segments are identified. Transit service periods such as morning peak, mid-day, afternoon peak, and evening periods are determined based on analyses of transit travel speed variations for different times of day. The seasonal patterns of transit performance are investigated by using the analysis of variance (ANOVA). Travel speed models based on the clustered time-of-day intervals are developed using important factors identified as having significant effects on speed for different time-of-day periods. ^ It has been found that transit performance varied from different seasons and different time-of-day periods. The geographic location of a transit route segment also plays a role in the variation of the transit performance. The results of this research indicate that advanced data mining techniques have good potential in providing automated techniques of assisting transit agencies in service planning, scheduling, and operations control. ^

An exergy based engineering and economic analysis of sustainable building

To achieve the goal of sustainable development, the building energy system was evaluated from both the first and second law of thermodynamics point of view. The relationship between exergy destruction and sustainable development were discussed at first, followed by the description of the resource abundance model, the life cycle analysis model and the economic investment effectiveness model. By combining the forgoing models, a new sustainable index was proposed. Several green building case studies in U.S. and China were presented. The influences of building function, geographic location, climate pattern, the regional energy structure, and the technology improvement potential of renewable energy in the future were discussed. The building’s envelope, HVAC system, on-site renewable energy system life cycle analysis from energy, exergy, environmental and economic perspective were compared. It was found that climate pattern had a dramatic influence on the life cycle investment effectiveness of the building envelope. The building HVAC system energy performance was much better than its exergy performance. To further increase the exergy efficiency, renewable energy rather than fossil fuel should be used as the primary energy. A building life cycle cost and exergy consumption regression model was set up. The optimal building insulation level could be affected by either cost minimization or exergy consumption minimization approach. The exergy approach would cause better insulation than cost approach. The influence of energy price on the system selection strategy was discussed. Two photovoltaics (PV) systems—stand alone and grid tied system were compared by the life cycle assessment method. The superiority of the latter one was quite obvious. The analysis also showed that during its life span PV technology was less attractive economically because the electricity price in U.S. and China did not fully reflect the environmental burden associated with it. However if future energy price surges and PV system cost reductions were considered, the technology could be very promising for sustainable buildings in the future.

An investigation of multiple pathways of developmental intervention change

Convergence among treatment, prevention, and developmental intervention approaches has led to the recognition of the need for evaluation models and research designs that employ a full range of evaluation information to provide an empirical basis for enhancing the efficiency, efficacy, and effectiveness of prevention and positive development interventions. This study reports an investigation of a positive youth development program using an Outcome Mediation Cascade (OMC) evaluation model, an integrated model for evaluating the empirical intersection between intervention and developmental processes. The Changing Lives Program (CLP) is a community supported positive youth development intervention implemented in a practice setting as a selective/indicated program for multi-ethnic, multi-problem at risk youth in urban alternative high schools. This study used a Relational Data Analysis integration of quantitative and qualitative data analysis strategies, including the use of both fixed and free response measures and a structural equation modeling approach, to construct and evaluate the hypothesized OMC model. Findings indicated that the hypothesized model fit the data (χ2 (7) = 6.991, p = .43; RMSEA = .00; CFI = 1.00; WRMR = .459). Findings also provided preliminary evidence consistent with the hypothesis that in addition to having effects on targeted positive outcomes, PYD interventions are likely to have progressive cascading effects on untargeted problem outcomes that operate through effects on positive outcomes. Furthermore, the general pattern of findings suggested the need to use methods capable of capturing both quantitative and qualitative change in order to increase the likelihood of identifying more complete theory informed empirically supported models of developmental intervention change processes.

A Q factor analysis of college undergraduate students' study behaviors

The purpose of this study was to better understand the study behaviors and habits of university undergraduate students. It was designed to determine whether undergraduate students could be grouped based on their self-reported study behaviors and if any grouping system could be determined, whether group membership was related to students’ academic achievement. A total of 152 undergraduate students voluntarily participated in the current study by completing the Study Behavior Inventory instrument. All participants were enrolled in fall semester of 2010 at Florida International University. The Q factor analysis technique using principal components extraction and a varimax rotation was used in order to examine the participants in relation to each other and to detect a pattern of intercorrelations among participants based on their self-reported study behaviors. The Q factor analysis yielded a two factor structure representing two distinct student types among participants regarding their study behaviors. The first student type (i.e., Factor 1) describes proactive learners who organize both their study materials and study time well. Type 1 students are labeled “Proactive Learners with Well-Organized Study Behaviors”. The second type (i.e., Factor 2) represents students who are poorly organized as well as being very likely to procrastinate. Type 2 students are labeled Disorganized Procrastinators. Hierarchical linear regression was employed to examine the relationship between student type and academic achievement as measured by current grade point averages (GPAs). The results showed significant differences in GPAs between Type 1 and Type 2 students at the .05 significance level. Furthermore, student type was found to be a significant predictor of academic achievement beyond and above students’ attribute variables including sex, age, major, and enrollment status. The study has several implications for educational researchers, practitioners, and policy makers in terms of improving college students' learning behaviors and outcomes.

Fiscal decentralization and development: An analysis of city governments in Argentina and Mexico, 1980--2010

This dissertation examines local governments' efforts to promote economic development in Latin America. The research uses a mixed method to explore how cities make decisions to innovate, develop, and finance economic development programs. First, this study provides a comparative analysis of decentralization policies in Argentina and Mexico as a means to gain a better understanding of the degree of autonomy exercised by local governments. Then, it analyzes three local governments each within the province of Santa Fe, Argentina and the State of Guanajuato, Mexico. The principal hypothesis of this dissertation is that if local governments collect more own-source tax revenue, they are more likely to promote economic development and thus, in turn, promote growth for their region. ^ By examining six cities, three of which are in Santa Fe—Rosario, Santa Fe (capital) and Rafaela—and three in Guanajuato—Leon, Guanajuato (capital) and San Miguel de Allende, this dissertation provides a better understanding of public finances and tax collection efforts of local governments in Latin America. Specific attention is paid to each city's budget authority to raise new revenue and efforts to promote economic development. The research also includes a large statistical dataset of Mexico's 2,454 municipalities and a regression analysis that evaluates local tax efforts on economic growth, controlling for population, territorial size, and the professional development. In order to generalize these results, the research tests these discoveries by using statistical data gathered from a survey administered to Latin American municipal officials. ^ The dissertation demonstrates that cities, which experience greater fiscal autonomy measured by the collection of more own-source revenue, are better able to stimulate effective economic development programs, and ultimately, create jobs within their communities. The results are bolstered by a large number of interviews, which were conducted with over 100 finance specialists, municipal presidents, and local authorities. The dissertation also includes an in-depth literature review on fiscal federalism, decentralization, debt financing and local development. It concludes with a discussion of the findings of the study and applications for the practice of public administration.^

Combination of 16S rRNA variable regions provides a detailed analysis of bacterial community dynamics in the lungs of cystic fibrosis patients

Chronic bronchopulmonary bacterial infections remain the most common cause of morbidity and mortality among patients with cystic fibrosis (CF). Recent community sequencing work has now shown that the bacterial community in the CF lung is polymicrobial. Identifying bacteria in the CF lung through sequencing can be costly and is not practical for many laboratories. Molecular techniques such as terminal restriction fragment length polymorphism or amplicon length heterogeneity-polymerase chain reaction (LH-PCR) can provide many laboratories with the ability to study CF bacterial communities without costly sequencing. The aim of this study was to determine if the use of LH-PCR with multiple hypervariable regions of the 16S rRNA gene could be used to identify organisms found in sputum DNA. This work also determined if LH-PCR could be used to observe the dynamics of lung infections over a period of time. Nineteen samples were analysed with the V1 and the V1_V2 region of the 16S rRNA gene. Based on the amplicon size present in the V1_V2 region, Pseudomonas aeruginosa was confirmed to be in all 19 samples obtained from the patients. The V1 region provided a higher power of discrimination between bacterial profiles of patients. Both regions were able to identify trends in the bacterial population over a period of time. LH profiles showed that the CF lung community is dynamic and that changes in the community may in part be driven by the patient's antibiotic treatment. LH-PCR is a tool that is well suited for studying bacterial communities and their dynamics.

Historical analysis of two contemporary issues at the International Community School of Abidjan, Cote d'Ivoire: Local -hired and overseas -hired teacher relationships. Community perceptions of the U.S. Embassy at ICSA

This study was a qualitative investigation to ascertain and describe two of the current issues at the International Community School of Abidjan, examine their historical bases, and analyze their impact on the school environment.^ Two issues emerged during the inquiry phase of this study: (1) the relationship between local-hired and overseas-hired teachers in light of the January 1994 devaluation which polarized the staff by negating a four-year salary scale that established equity, (2) the school community's wide variance in the perceived power that the U.S. Embassy has on school operations based on its role as ICSA's founding sponsor.^ A multiple studies approach was used in gathering data. An extensive examination of the school's archives was used to reconstruct an historical overview of ICSA. An initial questionnaire was distributed to teachers and administrators at an educational conference to determine the scope of the 1994 devaluation of the West and Central African CFA and its impact on school personnel in West African American-sponsored overseas schools (ASOS). Personal interviews were conducted with the school staff, administration, school board members, and relevant historical participants to determine the principal issues at ICSA at that time. The researcher, an overseas-hired teacher, also used participant observations to collect data. Findings based on these sources were used to analyze the two issues from an historical perspective and to form conclusions.^ Findings in this study pertaining to the events induced by the French and African governments' decision to implement a currency devaluation in January 1994 were presented in ex post-facto chronological narrative form to describe the events which transpired, describe the perception of school personnel involved in these events, examine the final resolution and interpret these events within a historical framework for analysis.^ The topic of the U.S. Embassy and its role at ICSA emerged inductively from open-ended personal interviews conducted over the course of a year. Contradictory perspectives were examined and researched for accuracy and cause. The results of this inquiry presented the U.S. Embassy role at ICSA from a two-sided perspective, examined the historical role of the Embassy, and presented means by which the role and responsibility of the U.S. Embassy could best be communicated to the school community.^ The final chapter provides specific actions for mediation of problems stemming from these issues, implications for administrators and teachers currently involved in overseas schools or considering the possibility, and suggestions for future inquiries.^ Examination of a two-tier salary scale for local-hired and overseas-hired teachers generated the following recommendations: movement towards a single salary scale when feasible, clearly stated personnel policies and full disclosure of benefits, a uniform certification standard, professional development programs and awareness of the impact of this issue on staff morale.^ Divergent perceptions and attitudes toward the role of the U.S. Embassy produced these recommendations: a view towards limiting the number of Americans on ASOS school boards, open school board meetings, selection of Embassy Administrative Officers who can educate school communities on the exact role of the Embassy, educating parents through the outreach activities that communicate American educational philosophy and involve all segments of the international community, and a firm effort on the part of the ASOS to establish the school's autonomy from special interests. ^

Assessing the effects of professionals' career decision -making on their participation reasons in continuing education in Taiwan

The purpose of this study was to assess the relationship between working professionals' Career Decision-Making Self-Efficacy beliefs (CDMSE beliefs) and their reasons for participating in in-service master's level programs in Taiwan. ^ The data collection instruments used were Grotelueschen's (1985) Participation Reasons Scale (PRS), and Betz, Klein, and Taylor's (1996) Career Decision-Making Self-Efficacy-Short Form (CDMSE-SF), and a Demographic Data Form (DDF) developed specifically for this study. ^ Surveys were administered to 800 working professionals who participated in inservice master's level programs at 22 Taiwanese universities. The survey was conducted in May 2004. Data were analyzed by simple descriptive statistics, principal component factor analysis, and multiple regression. Four factors of participation reasons were found and five components of CDMSE beliefs were scored. ^ Five components of CDMSE beliefs are structured into the CDMSE-SF instrument: Self-Appraisal, Occupational Information, Goal-Selection, Planning, and Problem Solving. The reasons for participation found in this study were: Professional Improvement and Development, Professional Service, Personal Benefit and Job Security, and Professional Competence and Collegial Interaction. Pearson-product moment correlations revealed significant positive correlations between the five CDMSE subscales and the four factors of participation reasons. Multiple regression analysis revealed that participants' beliefs in their abilities to obtain information about occupations accounted for the preponderance of variance of scores on the Participation Reasons Scale (PRS). ^ This study concluded that professionals who believed that they were efficacious in obtaining information about occupations or professions tended to believe that the four reasons for participation represented by the factors of the PRS were important to them in making the decision to participate in continuing education. Additionally, it was noted that the reasons for participations for professionals who did not feel confident in their abilities to find such information could not be determined. ^ Recommendations are offered to assist those individuals responsible for developing recruiting programs in continuing education for professionals in Taiwan. These recommendations focus only on strategies intended to attract this target population of professionals who believe that they are efficacious in obtaining information about occupations. ^

A deontic analysis of inter -organizational control requirements

This research focuses on the design and verification of inter-organizational controls. Instead of looking at a documentary procedure, which is the flow of documents and data among the parties, the research examines the underlying deontic purpose of the procedure, the so-called deontic process, and identifies control requirements to secure this purpose. The vision of the research is a formal theory for streamlining bureaucracy in business and government procedures. ^ Underpinning most inter-organizational procedures are deontic relations, which are about rights and obligations of the parties. When all parties trust each other, they are willing to fulfill their obligations and honor the counter parties’ rights; thus controls may not be needed. The challenge is in cases where trust may not be assumed. In these cases, the parties need to rely on explicit controls to reduce their exposure to the risk of opportunism. However, at present there is no analytic approach or technique to determine which controls are needed for a given contracting or governance situation. ^ The research proposes a formal method for deriving inter-organizational control requirements based on static analysis of deontic relations and dynamic analysis of deontic changes. The formal method will take a deontic process model of an inter-organizational transaction and certain domain knowledge as inputs to automatically generate control requirements that a documentary procedure needs to satisfy in order to limit fraud potentials. The deliverables of the research include a formal representation namely Deontic Petri Nets that combine multiple modal logics and Petri nets for modeling deontic processes, a set of control principles that represent an initial formal theory on the relationships between deontic processes and documentary procedures, and a working prototype that uses model checking technique to identify fraud potentials in a deontic process and generate control requirements to limit them. Fourteen scenarios of two well-known international payment procedures—cash in advance and documentary credit—have been used to test the prototype. The results showed that all control requirements stipulated in these procedures could be derived automatically.^

Method development for the analysis of smokeless powders and organic gunshot residue by ultra performance liquid chromatography with tandem mass spectrometry

The goal of this project was to develop a rapid separation and detection method for analyzing organic compounds in smokeless powders and then test its applicability on gunshot residue (GSR) samples. In this project, a total of 20 common smokeless powder additives and their decomposition products were separated by ultra performance liquid chromatography (UPLC) and confirmed by tandem mass spectrometry (MS/MS) using multiple reaction monitoring mode (MRM). Some of the targeted compounds included diphenylamines, centralites, nitrotoluenes, nitroglycerin, and various phthalates. The compounds were ionized in the MS source using simultaneous positive and negative electrospray ionization (ESI) with negative atmospheric pressure chemical ionization (APCI) in order to detect all compounds in a single analysis. The developed UPLC/MS/MS method was applied to commercially available smokeless powders and gunshot residue samples recovered from the hands of shooters, spent cartridges, and smokeless powder retrieved from unfired cartridges. Distinct compositions were identified for smokeless powders from different manufacturers and from separate manufacturing lots. The procedure also produced specific chemical profiles when tested on gunshot residues from different manufacturers. Overall, this thesis represents the development of a rapid and reproducible procedure capable of simultaneously detecting the widest possible range of components present in organic gunshot residue.^