title: QSARs in ecotoxicological risk assessment.
abstract: 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 11 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.
authors.affiliation: NOTOX B.V., Hambakenwetering 7, P.O. Box 3476, 5203 DL 's Hertogenbosch, The Netherlands. daphne.de.roode@notox.nl
authors.forename: Daphne
authors.initials: D
authors.lastname: de Roode
authors.forename: Conny
authors.initials: C
authors.lastname: Hoekzema
authors.forename: Selinda
authors.initials: S
authors.lastname: de Vries-Buitenweg
authors.forename: Beppy
authors.initials: B
authors.lastname: van de Waart
authors.forename: Jan
authors.initials: J
authors.lastname: van der Hoeven
mesh_terms: D000826:Animal Testing Alternatives; D000818:Animals; D003621:Daphnia / Q000187:drug effects; D056890:Eukaryota / Q000187:drug effects; D005399:Fishes / Q000502:physiology; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D018675:Toxicity Tests / Q000379:methods*