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:	147
	Name:	4-Methylbenzoic acid
	Description:
	Labels:	Validation
	CAS:	99-94-5
	InChi Code:	InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.8	experimental value
1.75	Eq1: Best externally predictive model (Validation set)
1.82	Eq2: Full model, including all data (Training set)
2.21	Tab2-9: Correlation with logKow (Validation set)
2.39	Tab2-10: Correlation with logSw (Validation set)
2.38	Tab2-11: logKow and aromaticity (Validation set)
2.5	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021618	US EPA CompTox Dashboard