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:	179
	Name:	4-Methylphenol
	Description:
	Labels:	Validation
	CAS:	106-44-5
	InChi Code:	InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
1.6	Eq1: Best externally predictive model (Validation set)
1.66	Eq2: Full model, including all data (Training set)
2.01	Tab2-9: Correlation with logKow (Validation set)
1.39	Tab2-10: Correlation with logSw (Validation set)
2.31	Tab2-11: logKow and aromaticity (Validation set)
1.65	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7021869	US EPA CompTox Dashboard