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:	455
	Name:	1,4-Dichloro-2,5-dimethoxybenzene
	Description:
	Labels:	Validation
	CAS:	2675-77-6
	InChi Code:	InChI=1/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
2.9	Eq1: Best externally predictive model (Validation set)
2.98	Eq2: Full model, including all data (Training set)
2.88	Tab2-9: Correlation with logKow (Validation set)
3.28	Tab2-10: Correlation with logSw (Validation set)
2.93	Tab2-11: logKow and aromaticity (Validation set)
3.3	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2024793	US EPA CompTox Dashboard