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:	306
	Name:	Chlorobenzilate
	Description:
	Labels:	Validation
	CAS:	510-15-6
	InChi Code:	InChI=1/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
3.44	Eq1: Best externally predictive model (Validation set)
3.47	Eq2: Full model, including all data (Training set)
3.74	Tab2-9: Correlation with logKow (Validation set)
3.17	Tab2-10: Correlation with logSw (Validation set)
3.78	Tab2-11: logKow and aromaticity (Validation set)
3.22	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020299	US EPA CompTox Dashboard