Computational Approaches to Chemical Hazard Assessment

animal testing alternatives;in silico;chemical safety;computational toxicology;Environmental Health & Engineering

Luechtefeld, Thomas HPevsner, Jonathan ;

Johns Hopkins University

关键词: animal testing alternatives;    in silico;    chemical safety;    computational toxicology;    Environmental Health & Engineering;   

Others  :  https://jscholarship.library.jhu.edu/bitstream/handle/1774.2/60060/LUECHTEFELD-DISSERTATION-2018.pdf?sequence=1&isAllowed=y

瑞士|英语

来源: JOHNS HOPKINS DSpace Repository

【 摘 要 】

Ancient humans memorized which berries induced nausea and avoided them. We recordedchemical poisons in the Ebers Papyrus as far back as 1500 BC. Modern humans havemoved their recordings from papyrus to databases and learned a few tricks along theway. Chemical databases govern how we transport, eat, work with, and interact withchemicals every day.The attached publications discuss some of the current challenges and opportunities facingthe intersection of information science and chemistry - cheminformatics. This thesispresents 7 publications broken into 4 high level categories:1. Computational approaches to chemical hazard assessment: A discussionof the packages, statistics, features and development in computational toxicology.2. Dose reponse modeling: An evaluation of hidden markov models used withrandom forests to address dose response data.3. Evaluation of regulatory data from REACH: The bulk of this thesis givesfour publications involving work done to organize regulatory documents into amachine readable database. This database was then used to demonstrate manyapproaches to chemical health hazard modeling.4. Environmental Health consequences: A discussion of the promise and pitfallsfor computational toxicology on risk assessment particularly in a regulatorycontext.The first publication below is an introduction and discussion of the major topics incomputational toxicology.