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:	500
	Name:	trans-1,3-Dichloropropene
	Description:
	Labels:	Validation
	CAS:	10061-02-6
	InChi Code:	InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID2042480	US EPA CompTox Dashboard