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:	129
	Name:	1,3,4-Trimethylbenzene
	Description:
	Labels:	Validation
	CAS:	95-63-6
	InChi Code:	InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3

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)
2.83	Eq2: Full model, including all data (Training set)
3.06	Tab2-9: Correlation with logKow (Validation set)
2.81	Tab2-10: Correlation with logSw (Validation set)
3.23	Tab2-11: logKow and aromaticity (Validation set)
2.95	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021402	US EPA CompTox Dashboard