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:	360
	Name:	Anthracene-9-carboxylic acid
	Description:
	Labels:	Validation
	CAS:	723-62-6
	InChi Code:	InChI=1/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/f/h16H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
3.17	Eq1: Best externally predictive model (Validation set)
3.19	Eq2: Full model, including all data (Training set)
3.19	Tab2-9: Correlation with logKow (Validation set)
2.72	Tab2-10: Correlation with logSw (Validation set)
3.49	Tab2-11: logKow and aromaticity (Validation set)
2.96	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7049427	US EPA CompTox Dashboard