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:320
Name:A,A,A-trifluoro-M-tolualdehyde
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H

Properties

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

ValueSource or prediction
2.277

experimental value

1.466

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

1.178

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