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:	519
	Name:	Alachlor
	Description:
	Labels:	Validation
	CAS:	15972-60-8
	InChi Code:	InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.8	Eq1: Best externally predictive model (Validation set)
2.83	Eq2: Full model, including all data (Training set)
2.99	Tab2-9: Correlation with logKow (Validation set)
2.47	Tab2-10: Correlation with logSw (Validation set)
2.9	Tab2-11: logKow and aromaticity (Validation set)
2.43	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1022265	US EPA CompTox Dashboard