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:	388
	Name:	Melamine
	Description:
	Labels:	Training
	CAS:	108-78-1
	InChi Code:	InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

Properties

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

Value	Source or prediction
3.1	experimental value
3.411	Tab2.1: Model with descriptors from DRAGON (Training set)
2.859	Tab2.2: Model with descriptors from PaDEL (Training set)
3.242	Tab2.3: Model from QSPR-THESAURUS (Training set)
3.171	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID6020802	US EPA CompTox Dashboard