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:	118
	Name:	Ethyl 4-methylbenzoate
	Description:
	Labels:	Validation
	CAS:	94-08-6
	InChi Code:	InChI=1/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
1.94	Eq1: Best externally predictive model (Validation set)
1.98	Eq2: Full model, including all data (Training set)
2.75	Tab2-9: Correlation with logKow (Validation set)
2.47	Tab2-10: Correlation with logSw (Validation set)
2.81	Tab2-11: logKow and aromaticity (Validation set)
2.53	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5048211	US EPA CompTox Dashboard