QSAR models for reproductive toxicity and endocrine disruption in regulatory use - a preliminary investigation

Gunde Egeskov Jensen, J.R. Niemela, Eva Bay Wedebye, Nikolai Georgiev Nikolov

Research output: Contribution to journalConference articleResearchpeer-review


A special challenge in the new European Union chemicals legislation, Registration, Evaluation and Authorisation of Chemicals, will be the toxicological evaluation of chemicals for reproductive toxicity. Use of valid quantitative structure-activity relationships (QSARs) is a possibility under the new legislation. This article focuses on a screening exercise by use of our own and commercial QSAR models for identification of possible reproductive toxicants. Three QSAR models were used for reproductive toxicity for the endpoints teratogenic risk to humans (based on animal tests, clinical data and epidemiological human studies), dominant lethal effect in rodents (in vivo) and Drosophila melanogaster sex-linked recessive lethal effect. A structure set of 57,014 European Inventory of Existing Chemical Substances (EINECS) chemicals was screened. A total of 5240 EINECS chemicals, corresponding to 9.2%, were predicted as reproductive toxicants by one or more of the models. The chemicals predicted positive for reproductive toxicity will be submitted to the Danish Environmental Protection Agency as scientific input for a future updated advisory classification list with advisory classifications for concern for humans owing to possible developmental toxic effects: Xn (Harmful) and R63 (Possible risk of harm to the unborn child). The chemicals were also screened in three models for endocrine disruption.
Original languageEnglish
JournalSAR and QSAR in Environmental Research
Issue number7-8
Pages (from-to)631-641
Publication statusPublished - 2008


  • endocrine disruption
  • advisory classifications
  • QSAR
  • reproductive toxicity

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