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:148
Name:1-(2-hydroxyethyl)piperazine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2

Properties

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

ValueSource or prediction
-1.692

experimental value

-1.268

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

-1.363

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