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:461
Name:A,A,A,4-tetrafluoro-M-toluidine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H5F4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2

Properties

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

ValueSource or prediction
0.775

experimental value

1.236

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

0.724

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