Abstract
SummaryThe European Chemicals Agency (ECHA) warehouses the largest public dataset of in vivo and in vitro toxicity tests. In December 2014 this data was converted into a structured, machine readable and searchable database using natural language processing. It contains data for 9,801 unique substances, 3,609 unique study descriptions and 816,048 study documents. This allows exploring toxicological data on a scale far larger than previously possible.Substance similarity analysis was used to determine clustering of substances for hazards by mapping to PubChem. Similarity was measured using PubChem 2D conformational substructure fingerprints, which were compared via the Tanimoto metric. Following K-Core filtration, the Blondel et al. (2008) module recognition algorithm was used to identify chemical modules showing clusters of substances in use within the chemical universe.The Global Harmonized System of Classification and Labelling provides a valuable information source for hazard analysis. The most prevalent hazards are H317 “May cause an allergic skin reaction” with 20% and H318 “Causes serious eye damage” with 17% positive substances. Such prevalences obtained for all hazards here are key for the design of integrated testing strategies. The data allowed estimation of animal use.The database covers about 20% of substances in the high-throughput biological assay database Tox21 (1,737 substances) and has a 917 substance overlap with the Comparative Toxicogenomics Database (~7% of CTD). The biological data available in these datasets combined with ECHA in vivo endpoints have enormous modeling potential. A case is made that REACH should systematically open regulatory data for research purposes.
Highlights
The European REACH legislation (Regulation (EC) 1907/2006)1 prescribed the largest collection of chemical toxicity data in history
REACH aims to collect comprehensive safety information for all substances on the European market in volumes of more than 1 ton per year of production or import volume. It includes three groups of substances, i.e., substances for which so far no registration was necessary on the European level, substances introduced under the Dangerous Substances Directive, since with somewhat different registration requirements, and all new substances above 1 ton per year since entering into force of the REACH legislation
Purpose flags can be useful for defining the breadth of database queries; some analyses may only have interest in study results directly used for classification and labeling and should refine their searches to studies with purpose flag “key study”
Summary
The European REACH legislation (Regulation (EC) 1907/2006) prescribed the largest collection of chemical toxicity data in history. REACH aims to collect comprehensive safety information for all substances on the European market in volumes of more than 1 ton per year of production or import volume. It includes three groups of substances, i.e., substances for which so far no registration was necessary on the European level, substances introduced under the Dangerous Substances Directive, since with somewhat different registration requirements, and all new substances above 1 ton per year since entering into force of the REACH legislation. The first required the registration of substances at tonnage levels above 1,000 tons and those with concerns as to carcinogenicity, mutagenicity and reproductive toxicity (CMR) before December 2010 and the second required the registration
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