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:	142
	Name:	1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
	Description:
	Labels:	Training
	CAS:	43121-43-3
	InChi Code:	InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Properties

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

Value	Source or prediction
5.16	experimental value
4.744	Tab2.1: Model with descriptors from DRAGON (Training set)
4.864	Tab2.2: Model with descriptors from PaDEL (Training set)
4.849	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.819	Tab2.4: CONSENSUS model (Training set)