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:	496
	Name:	Prometryn
	Description:
	Labels:	Validation
	CAS:	7287-19-6
	InChi Code:	InChI=1/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.79	Eq1: Best externally predictive model (Validation set)
2.87	Eq2: Full model, including all data (Training set)
2.98	Tab2-9: Correlation with logKow (Validation set)
2.94	Tab2-10: Correlation with logSw (Validation set)
2.93	Tab2-11: logKow and aromaticity (Validation set)
2.9	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4024272	US EPA CompTox Dashboard