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:	441
	Name:	Diallate
	Description:
	Labels:	Validation
	CAS:	2303-16-4
	InChi Code:	InChI=1/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5-

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.3	experimental value
2.58	Eq1: Best externally predictive model (Validation set)
2.61	Eq2: Full model, including all data (Training set)
3.08	Tab2-9: Correlation with logKow (Validation set)
3.15	Tab2-10: Correlation with logSw (Validation set)
2.73	Tab2-11: logKow and aromaticity (Validation set)
2.88	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020391	US EPA CompTox Dashboard