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:313
Name:1-fluoro-4-nitrobenzene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

Properties

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

ValueSource or prediction
0.696

experimental value

0.132

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

0.249

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