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:	359
	Name:	Prothioconazole
	Description:
	Labels:	Training
	CAS:	178928-70-6
	InChi Code:	InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)

Properties

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

Value	Source or prediction
5.5	experimental value
5.401	Tab2.1: Model with descriptors from DRAGON (Training set)
5.207	Tab2.2: Model with descriptors from PaDEL (Training set)
4.971	Tab2.3: Model from QSPR-THESAURUS (Training set)
5.193	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID4034869	US EPA CompTox Dashboard