Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

	ID:	25
	Name:	Amitrol
	Description:
	Labels:	Training
	CAS:	61-82-5
	InChi Code:	InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h6H,3H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
0.94	Eq1: Best externally predictive model (Training set)
1.16	Eq2: Full model, including all data (Training set)
0.18	Tab2-9: Correlation with logKow (Training set)
0.74	Tab2-10: Correlation with logSw (Training set)
0.63	Tab2-11: logKow and aromaticity (Training set)
1.06	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0020076	US EPA CompTox Dashboard