Eight in silico modelling packages were evaluated and compared for the prediction of Daphnia magna acute toxicity from the viewpoint of the European legislation on chemicals, REACH. We tested the following models: Discovery Studio (DS) TOPKAT, ACD/Tox Suite, ADMET Predictor™,
ECOSAR (Ecological Structure Activity Relationships), TerraQSAR™, T.E.S.T. (Toxicity Estimation Software Tool) and two models implemented in VEGA on 480 industrial compounds for 48-h median lethal concentrations (LC50) to D. magna, matching them with experimental values.
The quality of the estimates was compared using a standard statistical review and an additional classification approach in which the hazard predictions were grouped using well-defined regulatory criteria. The regression parameters, correlation coefficient being the most influential, showed
that four models (ADMET Predictor™, DS TOPKAT, TerraQSAR™ and VEGA DEMETRA) had similar reliability. These performed better than the others, but the coefficient of determination was still low (r
2 around 0.6), considering that at least half the predicted compounds
were inside the training sets. Additionally, we grouped the results in four defined toxicity classes. TerraQSAR™ gave 60% of correct classifications, followed by DS TOPKAT, ADMET Predictor™ and VEGA DEMETRA, with 56%, 54% and 48%, respectively. These results highlight the challenges
associated with developing reliable and easily applied acceptability criteria for the regulatory use of QSAR models to D. magna acute toxicity.
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aquatic acute toxicity;
in silico models
Document Type: Research Article
Laboratory of Chemistry and Environmental Toxicology, Istituto di Ricerche Farmacologiche Mario Negri – IRCCS, Via La Masa 19, 20156, Milano, Italy
Istituto Superiore di Sanità, ISS, Viale Regina Elena 299, 00161, Roma, Italy
August 3, 2014