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:380
Name:5-chlorosalicylaldehyde
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H

Properties

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

ValueSource or prediction
2.308

experimental value

1.656

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

1.582

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