Journal
ATLA-ALTERNATIVES TO LABORATORY ANIMALS
Volume 42, Issue 6, Pages 367-375Publisher
FRAME
DOI: 10.1177/026119291404200606
Keywords
adverse outcome pathway; in silico; QSAR; read-across; respiratory sensitisation
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Funding
- European Community's Seventh Framework Programme (FP7) COSMOS Project [266835]
- Cosmetics Europe, European Chemicals Agency Service [ECHA/2008/20/ECA.203, 300000801]
- Organisation for Economic Co-operation and Development (OECD)
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In this article, we outline work that led the QSAR and Molecular Modelling Group at Liverpool John Moores University to be jointly awarded the 2013 Lush Science Prize. Our research focuses around the development of in silico profilers for category formation within the Adverse Outcome Pathway paradigm. The development of a well-defined chemical category allows toxicity to be predicted via read-across. This is the central approach used by the OECD QSAR Toolbox. The specific work for which we were awarded the Lush Prize was for the development of such an in silico profiler for respiratory sensitisation. The profiler was developed by an analysis of the mechanistic chemistry associated with covalent bond formation in the lung. The data analysed were collated from clinical reports of occupational asthma in humans. The impact of the development of in silico profilers on the Three Rs is also discussed.
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