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:	113
	Name:	Methyl benzoate
	Description:
	Labels:	Validation
	CAS:	93-58-3
	InChi Code:	InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
1.6	Eq1: Best externally predictive model (Validation set)
1.68	Eq2: Full model, including all data (Training set)
2.12	Tab2-9: Correlation with logKow (Validation set)
1.95	Tab2-10: Correlation with logSw (Validation set)
2.3	Tab2-11: logKow and aromaticity (Validation set)
2.09	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5025572	US EPA CompTox Dashboard