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:	403
	Name:	Fluoxastrobin
	Description:
	Labels:	Training
	CAS:	361377-29-9
	InChi Code:	InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+

Properties

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

Value	Source or prediction
6.12	experimental value
6.2	Tab2.1: Model with descriptors from DRAGON (Training set)
6.181	Tab2.2: Model with descriptors from PaDEL (Training set)
6.195	Tab2.3: Model from QSPR-THESAURUS (Training set)
6.192	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID2034625	US EPA CompTox Dashboard