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:45
Name:benzene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

Properties

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

ValueSource or prediction
0.502

experimental value

0.413

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

1.005

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