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:	6
	Name:	Dibenz[a,h]anthracene
	Description:
	Labels:	Validation
	CAS:	53-70-3
	InChi Code:	InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
6.3	experimental value
6.04	Eq1: Best externally predictive model (Validation set)
5.93	Eq2: Full model, including all data (Training set)
4.98	Tab2-9: Correlation with logKow (Validation set)
5.43	Tab2-10: Correlation with logSw (Validation set)
5.3	Tab2-11: logKow and aromaticity (Validation set)
5.63	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020409	US EPA CompTox Dashboard