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:	105
	Name:	Methapyrilene
	Description:
	Labels:	Validation
	CAS:	91-80-5
	InChi Code:	InChI=1/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
3.89	Eq1: Best externally predictive model (Validation set)
3.91	Eq2: Full model, including all data (Training set)
2.59	Tab2-9: Correlation with logKow (Validation set)
2.25	Tab2-10: Correlation with logSw (Validation set)
2.72	Tab2-11: logKow and aromaticity (Validation set)
2.36	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2023278	US EPA CompTox Dashboard