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:	641
	Name:	Cinmethylin
	Description:
	Labels:	Validation
	CAS:	87818-31-3
	InChi Code:	InChI=1/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
4.08	Eq1: Best externally predictive model (Validation set)
4.04	Eq2: Full model, including all data (Training set)
3.18	Tab2-9: Correlation with logKow (Validation set)
2.79	Tab2-10: Correlation with logSw (Validation set)
3.03	Tab2-11: logKow and aromaticity (Validation set)
2.7	Tab2-12: logSw and aromaticity (Validation set)