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:	222
	Name:	2,2'-Biquinoline
	Description:
	Labels:	Validation
	CAS:	119-91-5
	InChi Code:	InChI=1/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
4.65	Eq1: Best externally predictive model (Validation set)
4.63	Eq2: Full model, including all data (Training set)
3.48	Tab2-9: Correlation with logKow (Validation set)
3.78	Tab2-10: Correlation with logSw (Validation set)
3.85	Tab2-11: logKow and aromaticity (Validation set)
4.03	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8059500	US EPA CompTox Dashboard