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:79
Name:diphenyl phthalate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H

Properties

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

ValueSource or prediction
3.602

experimental value

3.603

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

3.625

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