Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 6 of 6 for “"molecular initiating event"”.
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Development of in silico models to support repeat dose safety assessment of cosmetic ingredients to humans
… strategy. The AOP concept links an upstream molecular initiating event to a downstream adverse outcome, via a number of testable key events.In silico approaches utilise computers in order to develop predictive models. Within the AOP paradigm in silico method work to identify the key features …
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The Development of a Fragment-Based in silico Profiler for the Prediction of Thiol Reactivity and Toxicity
… introduction of the REACH legislation and the seventh amendment to the cosmetics directive. Such alternative methods include the use of in vitro (cell culture/tissue etc.), in chemico (chemical experiments e.g. determination of reactivity) and in silico (computational) approaches. Importantly, …
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Investigation of in Silico Modelling to Predict the Human Health Effects of Cosmetics Ingredients
… the Adverse Outcome Pathway (AOP) paradigm, the molecular initiating event(s) MIE can be induced by several chemical key features which can be captured by structural alerts. When structural alerts for a MIE are compiled and supported by mechanistic and toxicity information confirming the …
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Application of Adverse Outcome Pathway framework in assessing nanogold exposure to Daphnia magna
… harmful effects of these NMs especially at the molecular level. Daphnia magna is a planktonic crustacean known to be a filter feeder ingesting particles, microorganisms, and many other unicellular and filamentous algae species found in aquatic environment. Daphnia magna is an internationally …
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Structure-based Predictions for Molecular Initiating Events
Toxicity testing of chemicals is currently undergoing its largest ever paradigm shift, moving towards faster, cheaper and more human-relevant methods which focus on mechanistic understanding. An AOP provides a framework for organising biological knowledge and data. The gateway to an AOP is the MIE, …
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Accurate Uncertainty Quantification and Explainable Artificial Intelligence in Machine Learning Models for Toxicological Risk Assessment
… by two methods – RDKit SimilarityMaps based on molecular graph perturbation and SHAP applied to the Bayesian neural network. These explanations can reproduce existing literature structural alerts for covalent DNA binding developed by Enoch et al. (2010) and often where the model assigns a …