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:	154
	Name:	3-Cyanopyridine
	Description:
	Labels:	Validation
	CAS:	100-54-9
	InChi Code:	InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.62	Eq1: Best externally predictive model (Validation set)
1.74	Eq2: Full model, including all data (Training set)
1.03	Tab2-9: Correlation with logKow (Validation set)
1.31	Tab2-10: Correlation with logSw (Validation set)
1.39	Tab2-11: logKow and aromaticity (Validation set)
1.57	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1026665	US EPA CompTox Dashboard