QSARs in ecotoxicological risk assessment

D. De Roode, C.C. Hoekzema, S. de Vries-Buitenweg, B. van de Waart, J. Van der Hoeven

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18 Citations (Scopus)


The need for more ecotoxicological data encourages the use of QSARs because of the reduction of (animal) testing, time and cost. QSARs may however only be used if they prove to be reliable and accurate. In this paper, four QSARs were attempted to predict toxicity for 170 compounds from a broad chemical class, using them as a black-box. Predictions were obtained for 122 compounds, indicating an important drawback of QSARs, i.e., for 28% of the compounds QSARs cannot be used at all. Ecosar, Topkat, and QSARs for non-polar and polar narcosis generated predictions for 120, 39, 24, and I I compounds, respectively. Correlations between experimental and predicted effect concentrations were significant for Topkat and the QSAR for polar narcosis, but generally poor for Ecosar and the QSAR for non-polar narcosis. When predicted effect concentrations for fish were allowed to deviate from experimental values by a factor of 5, correct predictions were generated for 77%, 54%, 68%, and 91% of the compounds using Ecosar, Topkat, and the QSARs for non-polar and polar narcosis, respectively. It was impossible to indicate specific chemical classes for which a QSAR should be used or not. The results show that currently available QSARs cannot be used as a black-box.
Original languageEnglish
Pages (from-to)24-35
JournalRegulatory Toxicology and Pharmacology
Issue number1
Publication statusPublished - 2006


  • aquatic toxicity
  • environmental-pollutants
  • applicability domain
  • existing chemicals
  • organic-compounds
  • fish
  • model
  • pharmaceuticals
  • descriptors
  • pesticides

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    De Roode, D., Hoekzema, C. C., de Vries-Buitenweg, S., van de Waart, B., & Van der Hoeven, J. (2006). QSARs in ecotoxicological risk assessment. Regulatory Toxicology and Pharmacology, 45(1), 24-35. https://doi.org/10.1016/j.yrtph.2006.01.012