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:	311
	Name:	1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
	Description:
	Labels:	Training
	CAS:	116255-48-2
	InChi Code:	InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

Properties

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

Value	Source or prediction
5.06	experimental value
4.808	Tab2.1: Model with descriptors from DRAGON (Training set)
5.168	Tab2.2: Model with descriptors from PaDEL (Training set)
4.939	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.972	Tab2.4: CONSENSUS model (Training set)