Molecular docking and geographical information systems as tools to assess the potential impact of veterinary medicines on non-target organisms and the environment

Veterinary medicines (VMs) from agricultural industry can enter the environment in a number of ways. This includes direct exposure through aquaculture, accidental spillage and disposal, and indirect entry by leaching from manure or runoff after treatment. Many compounds used in animal treatments have ecotoxic properties that may have chronic or sometimes lethal effects when they come into contact with non-target organisms. VMs enter the environment in mixtures, potentially having additive effects. Traditional ecotoxicology tests are used to determine the lethal and sometimes reproductive effects on freshwater and terrestrial organisms. However, organisms used in ecotoxicology tests can be unrepresentative of the populations that are likely to be exposed to the compound in the environment. Most often the tests are on single compound toxicity but mixture effects may be significant and should be included in ecotoxicology testing. This work investigates the use, measured environmental concentrations (MECs) and potential impact of sea lice treatments on salmon farms in Scotland. Alternative methods for ecotoxicology testing including mixture toxicity, and the use of in silico techniques to predict the chronic impact of VMs on different species of aquatic organisms were also investigated. The Scottish Environmental Protection Agency (SEPA) provided information on the use of five sea lice treatments from 2008-2011 on Scottish salmon farms. This information was combined with the recently available data on sediment MECs for the years 2009-2012 provided by SEPA using ArcGIS 10.1. In depth analysis of this data showed that from a total of 55 sites, 30 sites had a MEC higher than the maximum allowable concentration (MAC) as set out by SEPA for emamectin benzoate and 7 sites had a higher MEC than MAC for teflubenzuron. A number of sites that were up to 16 km away from the nearest salmon farm reported as using either emamectin benzoate or teflubenzuron measured positive for the two treatments. There was no relationship between current direction and the distribution of the sea lice treatments, nor was there any evidence for alternative sources of the compounds e.g. land treatments. The sites that had MECs higher than the MAC could pose a risk to non-target organisms and disrupt the species dynamics of the area. There was evidence that some marine protected sites might be at risk of exposure to these compounds. To complement this work, effects on acute mixture toxicity of the 5 sea lice treatments, plus one major metabolite 3-phenoxybenzoic acid (3PBA), were measured using an assay using the bioluminescent bacteria Aliivibrio fischeri. When exposed to the 5 sea lice treatments and 3PBA A. fischeri showed a response to 3PBA, emamectin benzoate and azamethiphos as well as combinations of the three. In order to establish any additive effect of the sea lice treatments, the efficacy of two mixture prediction equations, concentration addition (CA) and independent action ii(IA) were tested using the results from single compound dose response curves. In this instance IA was the more effective prediction method with a linear regression confidence interval of 82.6% compared with 22.6% of CA. In silico molecular docking was carried out to predict the chronic effects of 15 VMs (including the five used as sea lice control). Molecular docking has been proposed as an alternative screening method for the chronic effects of large animal treatments on non-target organisms. Oestrogen receptor alpha (ERα) of 7 non-target bony fish and the African clawed frog Xenopus laevis were modelled using SwissModel. These models were then ‘docked’ to oestradiol, the synthetic oestrogen ethinylestradiol, two known xenoestrogens dichlorodiphenyltrichloroethane (DDT) and bisphenol A (BPA), the antioestrogen breast cancer treatment tamoxifen and 15 VMs using Auto Dock 4. Based on the results of this work, four VMs were identified as being possible xenoestrogens or anti-oestrogens; these were cypermethrin, deltamethrin, fenbendazole and teflubenzuron. Further investigation, using in vitro assays, into these four VMs has been suggested as future work. A modified recombinant yeast oestrogen screen (YES) was attempted using the cDNA of the ERα of the zebrafish Danio rerio and the rainbow trout Oncorhynchus mykiss. Due to time and difficulties in cloning protocols this work was unable to be completed. Use of such in vitro assays would allow for further investigation of the highlighted VMs into their oestrogenic potential. In conclusion, VMs used as sea lice treatments, such as teflubenzuron and emamectin benzoate may be more persistent and have a wider range in the environment than previously thought. Mixtures of sea lice treatments have been found to persist together in the environment, and effects of these mixtures on the bacteria A. fischeri can be predicted using the IA equation. Finally, molecular docking may be a suitable tool to predict chronic endocrine disrupting effects and identify varying degrees of impact on the ERα of nine species of aquatic organisms.

High-performance parallel systems for data-intensive computing

Thesis (Ph.D.)--University of Washington, 2016-08

Event Monitoring Web Services for Heterogeneous Information Systems

Heterogeneity has to be taken into account when integrating a set of existing information sources into a distributed information system that are nowadays often based on Service- Oriented Architectures (SOA). This is also particularly applicable to distributed services such as event monitoring, which are useful in the context of Event Driven Architectures (EDA) and Complex Event Processing (CEP). Web services deal with this heterogeneity at a technical level, also providing little support for event processing. Our central thesis is that such a fully generic solution cannot provide complete support for event monitoring; instead, source specific semantics such as certain event types or support for certain event monitoring techniques have to be taken into account. Our core result is the design of a configurable event monitoring (Web) service that allows us to trade genericity for the exploitation of source specific characteristics. It thus delivers results for the areas of SOA, Web services, CEP and EDA.

Constraint-Informed Information Systems in Space Management Utilization

Declarative techniques such as Constraint Programming can be very effective in modeling and assisting management decisions. We present a method for managing university classrooms which extends the previous design of a Constraint-Informed Information System to generate the timetables while dealing with spatial resource optimization issues. We seek to maximize space utilization along two dimensions: classroom use and occupancy rates. While we want to maximize the room use rate, we still need to satisfy the soft constraints which model students’ and lecturers’ preferences. We present a constraint logic programming-based local search method which relies on an evaluation function that combines room utilization and timetable soft preferences. Based on this, we developed a tool which we applied to the improvement of classroom allocation in a University. Comparing the results to the current timetables obtained without optimizing space utilization, the initial versions of our tool manages to reach a 30% improvement in space utilization, while preserving the quality of the timetable, both for students and lecturers.

10th European Conference on Information Systems Management

The 10th European Conference on Information Systems Management is being held at The University of Evora, Portugal on the 8 /9 September 2016. The Conference Chair is Paulo Silva and the Programme Chairs are Prof. Rui Quaresma and Prof. António Guerreiro. ECISM provides an opportunity for individuals researching and working in the broad field of information systems management, including IT evaluation to come together to exchange ideas and discuss current research in the field. This has developed into a particularly important forum for the present era, where the modern challenges of managing information and evaluating the effectiveness of related technologies are constantly evolving in the world of Big Data and Cloud Computing. We hope that this year’s conference will provide you with plenty of opportunities to share your expertise with colleagues from around the world. The keynote speakers for the Conference are Carlos Zorrinho from the Portuguese Delegation and Isabel Ramos from University of Minho, Portugal. ECISM 2016 received an initial submission of 84 abstracts. After the double blind peer review process 25 aca demic papers, 7 PhD research papers, 3 Masters research paper and 5 work in progress papers have been ac cepted for publication in these Conference Proceedings. These papers represent research from around the world, including Belgium, Brazil, China, Czech Republic, Kazakhstan, Malaysia, New Zealand, Norway, Oman, Poland, Portugal, South Africa, Sweden, The Netherlands, UK and Vietnam.

Controlled flexibility and lifecycle management of business processes through extensibility

Vendors provide reference process models as consolidated, off-the-shelf solutions to capture best practices in a given industry domain. Customers can then adapt these models to suit their specific requirements. Traditional process flexibility approaches facilitate this operation, but do not fully address it as they do not sufficiently take controlled change guided by vendors' reference models into account. This tension between the customer's freedom of adapting reference models, and the ability to incorporate with relatively low effort vendor-initiated reference model changes, thus needs to be carefully balanced. This paper introduces process extensibility as a new paradigm for customizing reference processes and managing their evolution over time. Process extensibility mandates a clear recognition of the different responsibilities and interests of reference model vendors and consumers, and is concerned with keeping the effort of customer-side reference model adaptations low while allowing sufficient room for model change.

Formative and reflective measurement and validation mismatch in survey research : an archival analysis of information systems success constructs 1985-2007

The generic IS-success constructs first identified by DeLone and McLean (1992) continue to be widely employed in research. Yet, recent work by Petter et al (2007) has cast doubt on the validity of many mainstream constructs employed in IS research over the past 3 decades; critiquing the almost universal conceptualization and validation of these constructs as reflective when in many studies the measures appear to have been implicitly operationalized as formative. Cited examples of proper specification of the Delone and McLean constructs are few, particularly in light of their extensive employment in IS research. This paper introduces a four-stage formative construct development framework: Conceive > Operationalize > Respond > Validate (CORV). Employing the CORV framework in an archival analysis of research published in top outlets 1985-2007, the paper explores the extent of possible problems with past IS research due to potential misspecification of the four application-related success dimensions: Individual-Impact, Organizational-Impact, System-Quality and Information-Quality. Results suggest major concerns where there is a mismatch of the Respond and Validate stages. A general dearth of attention to the Operationalize and Respond stages in methodological writings is also observed.

Towards a framework for business process standardization

Organizations increasingly seek to achieve operational excellence by standardizing business processes. Standardization initiatives may have different purposes, such as process streamlining, process automation, or even process outsourcing. However, standardization of processes is easier said than done. Standardization success depends on various factors, such as existent IT capabilities, available standard frameworks, market situation, and the processes’ nature, such as their level of routine or structuredness. This paper uncovers the complex nature and relative influence of process-internal and -environmental factors relevant to process standardization, by discussing three case studies from different industries. The findings are summarized in a set of initial conjectures about successful process standardization. This exploratory research is a first step towards uncovering the characteristics of successful process standardization efforts.

Privacy and security in open and trusted health information systems

The Open and Trusted Health Information Systems (OTHIS) Research Group has formed in response to the health sector’s privacy and security requirements for contemporary Health Information Systems (HIS). Due to recent research developments in trusted computing concepts, it is now both timely and desirable to move electronic HIS towards privacy-aware and security-aware applications. We introduce the OTHIS architecture in this paper. This scheme proposes a feasible and sustainable solution to meeting real-world application security demands using commercial off-the-shelf systems and commodity hardware and software products.