Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.

Compound

	ID:	396
	Name:	Terbutylazine-2-hydroxy
	Description:
	Labels:	Training
	CAS:	66753-07-9
	InChi Code:	InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)

Properties

pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)] i

Value	Source or prediction
4.75	experimental value
4.165	Tab2.1: Model with descriptors from DRAGON (Training set)
4.917	Tab2.2: Model with descriptors from PaDEL (Training set)
4.904	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.662	Tab2.4: CONSENSUS model (Training set)