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:	365
	Name:	9-Methylanthracene
	Description:
	Labels:	Validation
	CAS:	779-02-2
	InChi Code:	InChI=1/C15H12/c1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13/h2-10H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.8	experimental value
4.54	Eq1: Best externally predictive model (Validation set)
4.47	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
4.1	Tab2-10: Correlation with logSw (Validation set)
4.28	Tab2-11: logKow and aromaticity (Validation set)
4.33	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3061134	US EPA CompTox Dashboard