@article{Luechtefeld2016Analy-35665,
  year={2016},
  doi={10.14573/altex.1510054},
  title={Analysis of public oral toxicity data from REACH registrations 2008-2014},
  number={2},
  volume={33},
  issn={0946-7785},
  journal={Alternatives to Animal Experimentation : ALTEX},
  pages={111--122},
  author={Luechtefeld, Thomas and Maertens, Alexandra and Russo, Daniel P. and Rovida, Costanza and Zhu, Hao and Hartung, Thomas}
}

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    <dc:creator>Zhu, Hao</dc:creator>
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    <dc:contributor>Rovida, Costanza</dc:contributor>
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    <dc:creator>Russo, Daniel P.</dc:creator>
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    <dc:contributor>Hartung, Thomas</dc:contributor>
    <dc:creator>Luechtefeld, Thomas</dc:creator>
    <dc:contributor>Zhu, Hao</dc:contributor>
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    <dc:creator>Hartung, Thomas</dc:creator>
    <dc:contributor>Luechtefeld, Thomas</dc:contributor>
    <dcterms:title>Analysis of public oral toxicity data from REACH registrations 2008-2014</dcterms:title>
    <dc:contributor>Maertens, Alexandra</dc:contributor>
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    <dc:creator>Maertens, Alexandra</dc:creator>
    <dc:creator>Rovida, Costanza</dc:creator>
    <dcterms:abstract xml:lang="eng">The European Chemicals Agency, ECHA, made available a total of 13,832 oral toxicity studies for 8,568 substances up to December 2014. 75% of studies were from the retired OECD Test Guideline 401 (11% TG 420, 11% TG 423 and 1.5% TG 425). Concordance across guidelines, evaluated by comparing LD50 values ≥ 2000 or &lt; 2000 mg/kg body weight from chemicals tested multiple times between different guidelines, was at least 75% and for their own repetition more than 90%. In 2009, Bulgheroni et al. created a simple model for predicting acute oral toxicity using no observed adverse effect levels (NOAEL) from 28-day repeated dose toxicity studies in rats. This was reproduced here for 1,625 substances. In 2014, Taylor et al. suggested no added value of the 90-day repeated dose oral toxicity test given the availability of a low 28-day study with some constraints. We confirm that the 28-day NOAEL is predictive (albeit imperfectly) of 90-day NOAELs, however, the suggested constraints did not affect predictivity. 1,059 substances with acute oral toxicity data (268 positives, 791 negatives, all Klimisch score 1) were used for modeling: The Chemical Development Kit was used to generate 27 molecular descriptors and a similarity-informed multilayer perceptron showing 71% sensitivity and 72% specificity. Additionally, the k-nearest neighbors (KNN) algorithm indicated that similarity-based approaches alone may be poor predictors of acute oral toxicity, but can be used to inform the multilayer perceptron model, where this was the feature with highest information value.</dcterms:abstract>
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