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:	63
	Name:	1,2-Dichloropropane
	Description:
	Labels:	Validation
	CAS:	78-87-5
	InChi Code:	InChI=1/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.4	Eq1: Best externally predictive model (Validation set)
1.48	Eq2: Full model, including all data (Training set)
2.04	Tab2-9: Correlation with logKow (Validation set)
1.88	Tab2-10: Correlation with logSw (Validation set)
1.75	Tab2-11: logKow and aromaticity (Validation set)
1.67	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0020448	US EPA CompTox Dashboard