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:415
Name:Chlorthiamid
Description:
Labels:Validation
CAS:1918-13-4
InChi Code:InChI=1/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.3

experimental value

3.15

Eq1: Best externally predictive model (Validation set)

3.24

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

2.64

Tab2-9: Correlation with logKow (Validation set)

2.14

Tab2-10: Correlation with logSw (Validation set)

2.74

Tab2-11: logKow and aromaticity (Validation set)

2.24

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources