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:458
Name:Captafol
Description:
Labels:Validation
CAS:2939-80-2
InChi Code:InChI=1/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.3

experimental value

3.14

Eq1: Best externally predictive model (Validation set)

3.23

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

3.18

Tab2-9: Correlation with logKow (Validation set)

3.7

Tab2-10: Correlation with logSw (Validation set)

2.82

Tab2-11: logKow and aromaticity (Validation set)

3.4

Tab2-12: logSw and aromaticity (Validation set)