10967/238 - QDB Compounds

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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:498
Name:dimethylaminoterephthalate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3

Properties

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

ValueSource or prediction
1.369

experimental value

1.367

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

1.248

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