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:	111
	Name:	4-Acetylbiphenyl
	Description:
	Labels:	Validation
	CAS:	92-91-1
	InChi Code:	InChI=1/C14H12O/c1-11(15)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-10H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.2	experimental value
3.05	Eq1: Best externally predictive model (Validation set)
3.03	Eq2: Full model, including all data (Training set)
2.96	Tab2-9: Correlation with logKow (Validation set)
2.69	Tab2-10: Correlation with logSw (Validation set)
3.2	Tab2-11: logKow and aromaticity (Validation set)
2.88	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6052619	US EPA CompTox Dashboard