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:	195
	Name:	3,5-Dimethylphenol
	Description:
	Labels:	Validation
	CAS:	108-68-9
	InChi Code:	InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
1.79	Eq1: Best externally predictive model (Validation set)
1.82	Eq2: Full model, including all data (Training set)
2.26	Tab2-9: Correlation with logKow (Validation set)
1.75	Tab2-10: Correlation with logSw (Validation set)
2.48	Tab2-11: logKow and aromaticity (Validation set)
1.94	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1025148	US EPA CompTox Dashboard