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:	344
	Name:	4-Ethyltoluene
	Description:
	Labels:	Validation
	CAS:	622-96-8
	InChi Code:	InChI=1/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
2.85	Eq1: Best externally predictive model (Validation set)
2.82	Eq2: Full model, including all data (Training set)
3.06	Tab2-9: Correlation with logKow (Validation set)
2.75	Tab2-10: Correlation with logSw (Validation set)
3.23	Tab2-11: logKow and aromaticity (Validation set)
2.89	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9029194	US EPA CompTox Dashboard