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:	305
	Name:	Epoxiconazole
	Description:
	Labels:	Training
	CAS:	106325-08-0
	InChi Code:	InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17?/m1/s1

Properties

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

Value	Source or prediction
5.44	experimental value
5.185	Tab2.1: Model with descriptors from DRAGON (Training set)
5.25	Tab2.2: Model with descriptors from PaDEL (Training set)
5.127	Tab2.3: Model from QSPR-THESAURUS (Training set)
5.187	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID1040372	US EPA CompTox Dashboard