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:	22
	Name:	2-Phenylethanol
	Description:
	Labels:	Validation
	CAS:	60-12-8
	InChi Code:	InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.92	Eq1: Best externally predictive model (Validation set)
1.96	Eq2: Full model, including all data (Training set)
1.65	Tab2-9: Correlation with logKow (Validation set)
1.38	Tab2-10: Correlation with logSw (Validation set)
1.91	Tab2-11: logKow and aromaticity (Validation set)
1.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9026342	US EPA CompTox Dashboard