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:	71
	Name:	9,10-Anthracenedione
	Description:
	Labels:	Validation
	CAS:	84-65-1
	InChi Code:	InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
2.78	Eq1: Best externally predictive model (Validation set)
2.8	Eq2: Full model, including all data (Training set)
2.91	Tab2-9: Correlation with logKow (Validation set)
3.71	Tab2-10: Correlation with logSw (Validation set)
3.09	Tab2-11: logKow and aromaticity (Validation set)
3.8	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020095	US EPA CompTox Dashboard