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:	274
	Name:	Benzo[b]fluoranthene
	Description:
	Labels:	Validation
	CAS:	205-99-2
	InChi Code:	InChI=1/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5.4	experimental value
5.65	Eq1: Best externally predictive model (Validation set)
5.56	Eq2: Full model, including all data (Training set)
4.38	Tab2-9: Correlation with logKow (Validation set)
5.34	Tab2-10: Correlation with logSw (Validation set)
4.74	Tab2-11: logKow and aromaticity (Validation set)
5.54	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0023907	US EPA CompTox Dashboard