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:343
Name:n-butyl sulfide
Description:
Labels:
CAS:
InChi Code:InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3

Properties

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

ValueSource or prediction
1.611

experimental value

1.89

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

0.873

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