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:	242
	Name:	bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
	Description:
	Labels:	Training
	CAS:	85509-19-9
	InChi Code:	InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

Properties

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

Value	Source or prediction
4.69	experimental value
4.467	Tab2.1: Model with descriptors from DRAGON (Training set)
4.963	Tab2.2: Model with descriptors from PaDEL (Training set)
4.455	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.628	Tab2.4: CONSENSUS model (Training set)