Regression model (regression)
Open in:QDB ExplorerQDB 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 |
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
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 |
Regression model (regression) QMRF
Open in:QDB ExplorerQDB 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 |
When using this QDB archive, please cite (see details) it together with the original article:
Piir, G. Data for: Preliminary analysis of an aquatic toxicity dataset and assessment of QSAR models for narcosis. QsarDB repository, QDB.219. 2020. http://dx.doi.org/10.15152/QDB.219
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. https://publications.jrc.ec.europa.eu/repository/handle/JRC31399
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 |
Name | Description | Format | Size | View |
---|---|---|---|---|
EUR21749EN.qdb.zip | Models for fish toxicity | application/zip | 27.84Kb | View/ |
Q13-33-0049.pdf | QMRF | 34.89Kb | View/ |