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:	74
	Name:	Di-n-butyl phthalate
	Description:
	Labels:	Validation
	CAS:	84-74-2
	InChi Code:	InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
2.8	Eq1: Best externally predictive model (Validation set)
2.82	Eq2: Full model, including all data (Training set)
3.73	Tab2-9: Correlation with logKow (Validation set)
3.2	Tab2-10: Correlation with logSw (Validation set)
3.57	Tab2-11: logKow and aromaticity (Validation set)
3.11	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2021781	US EPA CompTox Dashboard