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:	88
	Name:	1-Naphthalene acetic acid
	Description:
	Labels:	Validation
	CAS:	86-87-3
	InChi Code:	InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.7	Eq1: Best externally predictive model (Validation set)
2.73	Eq2: Full model, including all data (Training set)
2.2	Tab2-9: Correlation with logKow (Validation set)
2.34	Tab2-10: Correlation with logSw (Validation set)
2.47	Tab2-11: logKow and aromaticity (Validation set)
2.53	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8020915	US EPA CompTox Dashboard