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:	268
	Name:	Dibenzo[a,i]pyrene
	Description:
	Labels:	Validation
	CAS:	189-55-9
	InChi Code:	InChI=1/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5.7	experimental value
6.44	Eq1: Best externally predictive model (Validation set)
6.33	Eq2: Full model, including all data (Training set)
5.31	Tab2-9: Correlation with logKow (Validation set)
5.58	Tab2-10: Correlation with logSw (Validation set)
5.61	Tab2-11: logKow and aromaticity (Validation set)
5.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9059751	US EPA CompTox Dashboard