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:	170
	Name:	Phenylacetic Acid
	Description:
	Labels:	Validation
	CAS:	103-82-2
	InChi Code:	InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.8	Eq1: Best externally predictive model (Validation set)
1.88	Eq2: Full model, including all data (Training set)
1.68	Tab2-9: Correlation with logKow (Validation set)
1.45	Tab2-10: Correlation with logSw (Validation set)
1.88	Tab2-11: logKow and aromaticity (Validation set)
1.62	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2021656	US EPA CompTox Dashboard