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:	18
	Name:	caffeine
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Properties

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

Value	Source or prediction
0.109	experimental value
0.918	Model.2: Model with 18x18 neurons (Training set)
0.83	Model.8: Model with 25x25 neurons (Training set)