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:	10
	Name:	1H-1,2,4-Triazole
	Description:
	Labels:	Training
	CAS:	288-88-0
	InChi Code:	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

Properties

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

Value	Source or prediction
3.93	experimental value
3.342	Tab2.1: Model with descriptors from DRAGON (Training set)
3.505	Tab2.2: Model with descriptors from PaDEL (Training set)
3.096	Tab2.3: Model from QSPR-THESAURUS (Training set)
3.314	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID6027131	US EPA CompTox Dashboard