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:	606
	Name:	Terbufos sulfone
	Description:
	Labels:	Validation
	CAS:	56070-16-7
	InChi Code:	InChI=1/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
2.31	Eq1: Best externally predictive model (Validation set)
2.37	Eq2: Full model, including all data (Training set)
2.34	Tab2-9: Correlation with logKow (Validation set)
2.34	Tab2-10: Correlation with logSw (Validation set)
2.03	Tab2-11: logKow and aromaticity (Validation set)
2.11	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1042443	US EPA CompTox Dashboard