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:	526
	Name:	Oryzalin
	Description:
	Labels:	Validation
	CAS:	19044-88-3
	InChi Code:	InChI=1/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)/f/h13H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
2.5	Eq1: Best externally predictive model (Validation set)
2.65	Eq2: Full model, including all data (Training set)
2.54	Tab2-9: Correlation with logKow (Validation set)
3.56	Tab2-10: Correlation with logSw (Validation set)
2.42	Tab2-11: logKow and aromaticity (Validation set)
3.42	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024238	US EPA CompTox Dashboard