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:59
Name:Heptachlor
Description:
Labels:Validation
CAS:76-44-8
InChi Code:InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4

experimental value

4.62

Eq1: Best externally predictive model (Validation set)

4.62

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

4.19

Tab2-9: Correlation with logKow (Validation set)

4.19

Tab2-10: Correlation with logSw (Validation set)

3.77

Tab2-11: logKow and aromaticity (Validation set)

3.87

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources