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Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes

Nelms, MD and Madden, JC and Cronin, MTD and Enoch, SJ and Ates, G and Vinken, M and Rogiers, V (2015) Proposal of an in silico profiler for categorisation of repeat dose toxicity data of hair dyes. Archives of Toxicology, 89 (5). pp. 733-741. ISSN 0340-5761

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Abstract

This study outlines the analysis of 94 chemicals with repeat dose toxicity data taken from Scientific Committee on Consumer Safety opinions for commonly used hair dyes in the European Union. Structural similarity was applied to group these chemicals into categories. Subsequent mechanistic analysis suggested that toxicity to mitochondria is potentially a key driver of repeat dose toxicity for chemicals within each of the categories. The mechanistic hypothesis allowed for an in silico profiler consisting of four mechanism-based structural alerts to be proposed. These structural alerts related to a number of important chemical classes such as quinones, anthraquinones, substituted nitrobenzenes and aromatic azos. This in silico profiler is intended for grouping chemicals into mechanism-based categories within the adverse outcome pathway paradigm.

Item Type: Article
Additional Information: The final publication is available at Springer via http://dx.doi.org/10.1007/s00204-014-1277-8
Uncontrolled Keywords: 1115 Pharmacology And Pharmaceutical Sciences
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Pharmacy & Biomolecular Sciences
Publisher: Springer Verlag
Date Deposited: 11 Sep 2015 09:51
Last Modified: 01 Jun 2016 23:50
DOI or Identification number: 10.1007/s00204-014-1277-8
URI: http://researchonline.ljmu.ac.uk/id/eprint/1977

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