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.
Compound
| ID: | N33 | |
|---|---|---|
| Name: | 3,3-dimethyl-2-butanone | |
| Description: | ||
| Labels: | Non-polar | |
| CAS: | 75-97-8 | |
| InChi Code: | InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 |
Properties
logLC50: 96-h Fathead minnow toxicity as logLC50 [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.06 |
Veith, G. D.; Call, D. J.; Brooke, L. T. Structure–Toxicity Relationships for the Fathead Minnow, Pimephales promelas: Narcotic Industrial Chemicals. Canadian Journal of Fisheries and Aquatic Sciences 1983, 40, 743–748. https://doi.org/10.1139/f83-096 |
| -2.13 |
QSAR1: Non-polar narcosis model (Training set) |
| -2.51 |
QSAR3: Narcosis model (Training set) |