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:	497
	Name:	Crotoxyphos(trans)
	Description:
	Labels:	Validation
	CAS:	7700-17-6
	InChi Code:	InChI=1/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.59	Eq1: Best externally predictive model (Validation set)
2.68	Eq2: Full model, including all data (Training set)
2.85	Tab2-9: Correlation with logKow (Validation set)
2.13	Tab2-10: Correlation with logSw (Validation set)
2.74	Tab2-11: logKow and aromaticity (Validation set)
2.08	Tab2-12: logSw and aromaticity (Validation set)