QSAR screening of 70,983 REACH substances for genotoxic carcinogenicity, mutagenicity and developmental toxicity in the ChemScreen project

Eva Bay Wedebye, Marianne Dybdahl, Nikolai Georgiev Nikolov, Svava Osk Jonsdottir, Jay Russell Niemelä

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The ChemScreen project aimed to develop a screening system for reproductive toxicity based on alternative methods. QSARs can, if adequate, contribute to the evaluation of chemical substances under REACH and may in some cases be applied instead of experimental testing to fill data gaps for information requirements. As no testing for reproductive effects should be performed in REACH on known genotoxic carcinogens or germ cell mutagens with appropriate risk management measures implemented, a QSAR pre-screen for 70,983 REACH substances was performed. Sixteen models and three decision algorithms were used to reach overall predictions of substances with potential effects with the following result: 6.5% genotoxic carcinogens, 16.3% mutagens, 11.5% developmental toxicants. These results are similar to findings in earlier QSAR and experimental studies of chemical inventories, and illustrate how QSAR predictions may be used to identify potential genotoxic carcinogens, mutagens and developmental toxicants by high-throughput virtual screening.
Original languageEnglish
JournalReproductive Toxicology
Volume55
Pages (from-to)64-72
ISSN0890-6238
DOIs
Publication statusPublished - 2015

Keywords

  • REACH
  • QSAR
  • In silico
  • Screening
  • Genotoxic carcinogenicity
  • Mutagenicity
  • Developmental toxicity

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