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:	279
	Name:	Dibenz[a,j]anthracene
	Description:
	Labels:	Training
	CAS:	224-41-9
	InChi Code:	InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
6	experimental value
6.05	Eq1: Best externally predictive model (Training set)
5.94	Eq2: Full model, including all data (Training set)
4.79	Tab2-9: Correlation with logKow (Training set)
5.38	Tab2-10: Correlation with logSw (Training set)
5.11	Tab2-11: logKow and aromaticity (Training set)
5.59	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID8074811	US EPA CompTox Dashboard