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:	368
	Name:	3-({[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-phenyl]sulfonyl}amino)-1H-1,2,4-triazole-5-carboxylic acid
	Description:	CAS from Scifinder (in publication SI: XXX004)
	Labels:	Training
	CAS:	907215-84-3
	InChi Code:	InChI=1S/C12H9F5N4O5S/c13-7(14)4-26-6-3-1-2-5(12(15,16)17)8(6)27(24,25)21-11-18-9(10(22)23)19-20-11/h1-3,7H,4H2,(H,22,23)(H2,18,19,20,21)

Properties

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

Value	Source or prediction
4.62	experimental value
4.844	Tab2.1: Model with descriptors from DRAGON (Training set)
5.386	Tab2.2: Model with descriptors from PaDEL (Training set)
4.594	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.941	Tab2.4: CONSENSUS model (Training set)