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:387
Name:Cycloate
Description:
Labels:Validation
CAS:1134-23-2
InChi Code:InChI=1/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.5

experimental value

2.37

Eq1: Best externally predictive model (Validation set)

2.39

Eq2: Full model, including all data (Training set)

3.35

Tab2-9: Correlation with logKow (Validation set)

2.72

Tab2-10: Correlation with logSw (Validation set)

3.32

Tab2-11: logKow and aromaticity (Validation set)

2.72

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources