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:	100
	Name:	1,2-Dimethoxybenzene
	Description:
	Labels:	Validation
	CAS:	91-16-7
	InChi Code:	InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.24	Eq1: Best externally predictive model (Validation set)
2.3	Eq2: Full model, including all data (Training set)
1.8	Tab2-9: Correlation with logKow (Validation set)
1.82	Tab2-10: Correlation with logSw (Validation set)
1.99	Tab2-11: logKow and aromaticity (Validation set)
1.97	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7047065	US EPA CompTox Dashboard