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:	416
	Name:	Propachlor
	Description:
	Labels:	Validation
	CAS:	1918-16-7
	InChi Code:	InChI=1/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
2.4	Eq1: Best externally predictive model (Validation set)
2.44	Eq2: Full model, including all data (Training set)
2.16	Tab2-9: Correlation with logKow (Validation set)
2.21	Tab2-10: Correlation with logSw (Validation set)
2.2	Tab2-11: logKow and aromaticity (Validation set)
2.24	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4024274	US EPA CompTox Dashboard