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:	337
	Name:	2-Aminoanthracene
	Description:
	Labels:	Validation
	CAS:	613-13-8
	InChi Code:	InChI=1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.5	experimental value
3.81	Eq1: Best externally predictive model (Validation set)
3.79	Eq2: Full model, including all data (Training set)
2.83	Tab2-9: Correlation with logKow (Validation set)
3.72	Tab2-10: Correlation with logSw (Validation set)
3.23	Tab2-11: logKow and aromaticity (Validation set)
3.97	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2024458	US EPA CompTox Dashboard