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:	307
	Name:	1,2,3-Trimethylbenzene
	Description:
	Labels:	Training
	CAS:	526-73-8
	InChi Code:	InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.88	Eq1: Best externally predictive model (Training set)
2.86	Eq2: Full model, including all data (Training set)
3.03	Tab2-9: Correlation with logKow (Training set)
2.74	Tab2-10: Correlation with logSw (Training set)
3.21	Tab2-11: logKow and aromaticity (Training set)
2.89	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID8047769	US EPA CompTox Dashboard