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:	474
	Name:	Dipropetryn
	Description:
	Labels:	Validation
	CAS:	4147-51-7
	InChi Code:	InChI=1/C11H21N5S/c1-6-17-11-15-9(12-7(2)3)14-10(16-11)13-8(4)5/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)/f/h12-13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
2.97	Eq1: Best externally predictive model (Validation set)
3.04	Eq2: Full model, including all data (Training set)
3.23	Tab2-9: Correlation with logKow (Validation set)
3.12	Tab2-10: Correlation with logSw (Validation set)
3.15	Tab2-11: logKow and aromaticity (Validation set)
3.06	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9037533	US EPA CompTox Dashboard