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:45
Name:Endrin
Description:
Labels:Validation
CAS:72-20-8
InChi Code:InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.1

experimental value

4.67

Eq1: Best externally predictive model (Validation set)

4.67

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

4.03

Tab2-9: Correlation with logKow (Validation set)

4.11

Tab2-10: Correlation with logSw (Validation set)

3.62

Tab2-11: logKow and aromaticity (Validation set)

3.8

Tab2-12: logSw and aromaticity (Validation set)