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:	141
	Name:	Dichloran
	Description:
	Labels:	Validation
	CAS:	99-30-9
	InChi Code:	InChI=1/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
2.36	Eq1: Best externally predictive model (Validation set)
2.5	Eq2: Full model, including all data (Training set)
2.54	Tab2-9: Correlation with logKow (Validation set)
3.31	Tab2-10: Correlation with logSw (Validation set)
2.61	Tab2-11: logKow and aromaticity (Validation set)
3.33	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020426	US EPA CompTox Dashboard