10967/238 - QDB Compounds

QsarDB Repository

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:155
Name:5-ethyl-2-methylpyridine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3

Properties

pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [mmol/L]

ValueSource or prediction
0.174

experimental value
0.312

Model.2: Model with 18x18 neurons (Validation set)
0.458

Model.8: Model with 25x25 neurons (Validation set)