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:193
Name:Bis(2-chloroisopropyl)ether
Description:
Labels:Validation
CAS:108-60-1
InChi Code:InChI=1/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.7

experimental value

2.17

Eq1: Best externally predictive model (Validation set)

2.22

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

1.81

Tab2-9: Correlation with logKow (Validation set)

2

Tab2-10: Correlation with logSw (Validation set)

1.53

Tab2-11: logKow and aromaticity (Validation set)

1.79

Tab2-12: logSw and aromaticity (Validation set)