Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221.
QsarDB content
Property pLC50: 14 and 7-day Guppy toxicity as log(1/LC50) [log(L/µmol)]
Eq2: Bezene and chlorobenzenes (Nos. 1,2,4-16)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 12 | 0.974 | 0.139 |
Eq3: Bezene and chlorobenzenes extended (Nos. 1-21)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 21 | 0.977 | 0.206 |
Eq4: Classical baseline model (Nos.1-21,27-55)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 50 | 0.977 | 0.239 |
Eq5: Correlation with solubility in water (Nos. 1,2,4-14,17-20,27,28,32-36,38-40)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 27 | 0.941 | 0.269 |
Eq6: Correlation with logPoct for compounds with solubility in water data
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 27 | 0.962 | 0.218 |
Eq7: Correlation with HPLC retention index (Nos. 1,2,4-16)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 15 | 0.888 | 0.294 |
Eq8: Correlation with logPoct for compounds with HPLC retention index data
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 15 | 0.960 | 0.175 |
Eq9: Correlation of baseline compounds with zero order molecular valence connectivity index
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 50 | 0.639 | 0.939 |
Eq11: Chloroalkanes and aromatic compounds (Nos. 1-19, 27-43)
Regression model (regression)
Open in:QDB ExplorerQDB Predictor
| Name | Type | n |
R2 |
σ |
|---|---|---|---|---|
| Training | training | 36 | 0.881 | 0.323 |
Citing
When using this QDB archive, please cite (see details) it together with the original article:
-
Maran, U. Data for: Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. QsarDB repository, QDB.108. 2013. https://doi.org/10.15152/QDB.108
-
Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 209–221. https://doi.org/10.1016/0300-483X(81)90130-X
Metadata
| Title: | Könemann, H. Quantitative structure-activity relationships in fish toxicity studies Part 1: Relationship for 50 industrial pollutants. Toxicology 1981, 19, 3, 209–221. |
| Abstract: | LC50-experiments have been conducted using guppies subjected to 72 industrial pollutants. The correlation of the LC50 with several expressions of the hydrophobicity of these chemicals has been studied. Calculated logP(oct) values appeared to satisfy more than HPLC retention indices, solubility data or molecular connectivity indices. One QSAR, with logP(oct) as the only variable, gave good estimations of the toxicity of most of the tested compounds with logP(oct) lower than 6. No LC50 could be determined for solutions of compounds with logP(oct) higher than 6. |
| URI: | http://hdl.handle.net/10967/108
http://dx.doi.org/10.15152/QDB.108 |
| Date: | 2013-09-13 |
Files in this item
| Name | Description | Format | Size | View |
|---|---|---|---|---|
| 1981T209.qdb.zip | Könemann classical baseline QSAR | application/zip | 18.38Kb | View/ |
under Creative Commons license.
This item appears in the following Collection(s)
-
Miscellaneous publications (by other authors)
University of Tartu (Estonia), Institute of Chemistry, Molecular Technology