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:	77
	Name:	Benzo[f]quinoline
	Description:
	Labels:	Validation
	CAS:	85-02-9
	InChi Code:	InChI=1/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.8	experimental value
3.74	Eq1: Best externally predictive model (Validation set)
3.74	Eq2: Full model, including all data (Training set)
2.93	Tab2-9: Correlation with logKow (Validation set)
2.73	Tab2-10: Correlation with logSw (Validation set)
3.37	Tab2-11: logKow and aromaticity (Validation set)
3.07	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2024585	US EPA CompTox Dashboard