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:	184
	Name:	1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole
	Description:
	Labels:	Training
	CAS:	66246-88-6
	InChi Code:	InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

Properties

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

Value	Source or prediction
5.15	experimental value
4.815	Tab2.1: Model with descriptors from DRAGON (Training set)
4.935	Tab2.2: Model with descriptors from PaDEL (Training set)
5.047	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.932	Tab2.4: CONSENSUS model (Training set)