Computational Approaches to Chemical Hazard Assessment

Abstract

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