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:	276
	Name:	Benzo[k]fluoranthene
	Description:
	Labels:	Validation
	CAS:	207-08-9
	InChi Code:	InChI=1/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5	experimental value
5.66	Eq1: Best externally predictive model (Validation set)
5.57	Eq2: Full model, including all data (Training set)
4.59	Tab2-9: Correlation with logKow (Validation set)
5.49	Tab2-10: Correlation with logSw (Validation set)
4.93	Tab2-11: logKow and aromaticity (Validation set)
5.69	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0023909	US EPA CompTox Dashboard