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:	3
	Name:	Benzo[a]pyrene
	Description:
	Labels:	Validation
	CAS:	50-32-8
	InChi Code:	InChI=1/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5.8	experimental value
5.67	Eq1: Best externally predictive model (Validation set)
5.57	Eq2: Full model, including all data (Training set)
4.6	Tab2-9: Correlation with logKow (Validation set)
5.32	Tab2-10: Correlation with logSw (Validation set)
4.94	Tab2-11: logKow and aromaticity (Validation set)
5.52	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020139	US EPA CompTox Dashboard