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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.

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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 Explorer QDB Predictor

Name Type n

R2

σ

Training set training 58 0.915 0.425
Test set external validation 15 0.876 0.439
Prediction set testing 35 N/A N/A
QSAR2: Polar narcosis model

Regression model (regression)

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Name Type n

R2

σ

Training set training 86 0.896 0.339
Test set external validation 4 0.960 0.356
Prediction set testing 4 N/A N/A
QSAR3: Narcosis model

Regression model (regression)   QMRF

Open in:QDB Explorer QDB Predictor

Name Type n

R2

σ

Training set training 144 0.870 0.462
Test set external validation 19 0.922 0.475
Prediction set testing 38 N/A N/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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EUR21749EN.qdb.zip Models for fish toxicity application/x-zip 27.84Kb View/Open
Q13-33-0049.pdf QMRF PDF 34.89Kb View/Open
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