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:	398
	Name:	Cyprodinil
	Description:
	Labels:	Training
	CAS:	121552-61-2
	InChi Code:	InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

Properties

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

Value	Source or prediction
4.94	experimental value
4.644	Tab2.1: Model with descriptors from DRAGON (Training set)
5.107	Tab2.2: Model with descriptors from PaDEL (Training set)
5.736	Tab2.3: Model from QSPR-THESAURUS (Training set)
5.162	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID1032359	US EPA CompTox Dashboard