Drgan, V.; Župerl, Š.; Vračko, M.; Como, F.; Novič, M. Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm. SAR QSAR Environ. Res. 2016, 27, 501–519.
Compound
| ID: | 18 | |
|---|---|---|
| Name: | caffeine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
Properties
pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [mmol/L]
| Value | Source or prediction |
|---|---|
| 0.109 |
experimental value |
| 0.918 |
Model.2: Model with 18x18 neurons (Training set) |
| 0.83 |
Model.8: Model with 25x25 neurons (Training set) |