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:318
Name:o-fluorobenzaldehyde
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H

Properties

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

ValueSource or prediction
1.963

experimental value
0.911

Model.2: Model with 18x18 neurons (Validation set)
0.446

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