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:	245
	Name:	Dimethyl phthalate
	Description:
	Labels:	Validation
	CAS:	131-11-3
	InChi Code:	InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
1.87	Eq1: Best externally predictive model (Validation set)
1.96	Eq2: Full model, including all data (Training set)
1.78	Tab2-9: Correlation with logKow (Validation set)
1.8	Tab2-10: Correlation with logSw (Validation set)
1.84	Tab2-11: logKow and aromaticity (Validation set)
1.85	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3022455	US EPA CompTox Dashboard