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:418
Name:2-acetyl-1-methylpyrrole
Description:
Labels:
CAS:
InChi Code:InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3

Properties

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

ValueSource or prediction
-0.105

experimental value

-0.603

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

0.199

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