Pavan, M.; Worth, A.; Netzeva, T. Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. EUR 21749 EN. European Commission, Joint Research Centre, 2005.

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Pavan, M.; Worth, A.; Netzeva, T. Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. EUR 21749 EN. European Commission, Joint Research Centre, 2005.

QDB archive DOI: 10.15152/QDB.219   DOWNLOAD

QsarDB content

Property logLC50: 96-h Fathead minnow toxicity as logLC50 [log(mol/L)]

QSAR1: Non-polar narcosis model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining580.9150.425
Test setexternal validation150.8760.439
Prediction settesting35N/AN/A
QSAR2: Polar narcosis model

Regression model (regression)

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining860.8960.339
Test setexternal validation40.9600.356
Prediction settesting4N/AN/A
QSAR3: Narcosis model

Regression model (regression)   QMRF

Open in:QDB ExplorerQDB Predictor

NameTypen

R2

σ

Training settraining1440.8700.462
Test setexternal validation190.9220.475
Prediction settesting38N/AN/A

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Title: Pavan, M.; Worth, A.; Netzeva, T. Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. EUR 21749 EN. European Commission, Joint Research Centre, 2005.
Abstract:The purpose of the analyses presented in this report was to contribute to an evaluation of the possibility of using QSAR predictions for regulatory purposes. To this end QSAR predictions were compared with SIDS test data. Furthermore, the models were also assessed according to the extent to which they meet OECD principles for QSAR validation (OECD ENV/JM/Mono(2004)24). It is emphasized that the comparisons are not intended to be scientific validations, because the SIDS test chemicals were not selected to ensure that they are sufficiently diverse and representative for the entire applicability domain of the individual models. Nevertheless, many of the analyses presented here form the basis for scientific validation.
URI:http://hdl.handle.net/10967/219
http://dx.doi.org/10.15152/QDB.219
Date:2020-03-10


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