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:	17
	Name:	7,12-Dimethylbenz[a]anthracene
	Description:
	Labels:	Validation
	CAS:	57-97-6
	InChi Code:	InChI=1/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5.4	experimental value
5.63	Eq1: Best externally predictive model (Validation set)
5.53	Eq2: Full model, including all data (Training set)
4.4	Tab2-9: Correlation with logKow (Validation set)
4.45	Tab2-10: Correlation with logSw (Validation set)
4.68	Tab2-11: logKow and aromaticity (Validation set)
4.64	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1020510	US EPA CompTox Dashboard