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:387
Name:4-methyloxazole
Description:
Labels:
CAS:
InChi Code:InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3

Properties

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

ValueSource or prediction
-1.223

experimental value

-1.222

Model.2: Model with 18x18 neurons (Training set)

-1.094

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