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:65
Name:Trichloroethene
Description:
Labels:Validation
CAS:79-01-6
InChi Code:InChI=1/C2HCl3/c3-1-2(4)5/h1H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

1.81

Eq1: Best externally predictive model (Validation set)

1.95

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

2.42

Tab2-9: Correlation with logKow (Validation set)

2.07

Tab2-10: Correlation with logSw (Validation set)

2.11

Tab2-11: logKow and aromaticity (Validation set)

1.85

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources