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:	399
	Name:	Azoxystrobin
	Description:
	Labels:	Training
	CAS:	131860-33-8
	InChi Code:	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

Properties

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

Value	Source or prediction
6.05	experimental value
6.263	Tab2.1: Model with descriptors from DRAGON (Training set)
5.827	Tab2.2: Model with descriptors from PaDEL (Training set)
5.665	Tab2.3: Model from QSPR-THESAURUS (Training set)
5.918	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID0032520	US EPA CompTox Dashboard