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:	81
	Name:	n-Butyl benzyl phthalate
	Description:
	Labels:	Validation
	CAS:	85-68-7
	InChi Code:	InChI=1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.7	experimental value
3.4	Eq1: Best externally predictive model (Validation set)
3.41	Eq2: Full model, including all data (Training set)
3.85	Tab2-9: Correlation with logKow (Validation set)
3.54	Tab2-10: Correlation with logSw (Validation set)
3.84	Tab2-11: logKow and aromaticity (Validation set)
3.55	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020205	US EPA CompTox Dashboard