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:	163
	Name:	Ethyl Phenylacetate
	Description:
	Labels:	Training
	CAS:	101-97-3
	InChi Code:	InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
2.01	Eq1: Best externally predictive model (Training set)
2.04	Eq2: Full model, including all data (Training set)
2.22	Tab2-9: Correlation with logKow (Training set)
2.2	Tab2-10: Correlation with logSw (Training set)
2.32	Tab2-11: logKow and aromaticity (Training set)
2.27	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID6044353	US EPA CompTox Dashboard