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:	445
	Name:	Propargite
	Description:
	Labels:	Training
	CAS:	2312-35-8
	InChi Code:	InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
3.73	Eq1: Best externally predictive model (Training set)
3.72	Eq2: Full model, including all data (Training set)
3.91	Tab2-9: Correlation with logKow (Training set)
3.96	Tab2-10: Correlation with logSw (Training set)
3.69	Tab2-11: logKow and aromaticity (Training set)
3.79	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID4024276	US EPA CompTox Dashboard