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:	400
	Name:	Aminopyralid
	Description:
	Labels:	Training
	CAS:	150114-71-9
	InChi Code:	InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)

Properties

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

Value	Source or prediction
3.84	experimental value
3.601	Tab2.1: Model with descriptors from DRAGON (Training set)
3.598	Tab2.2: Model with descriptors from PaDEL (Training set)
3.451	Tab2.3: Model from QSPR-THESAURUS (Training set)
3.55	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID2034330	US EPA CompTox Dashboard