10967/135 - QDB Compounds

QsarDB Repository

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

ValueSource 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