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:562
Name:2,4-DB butoxyethyl ester
Description:
Labels:Validation
CAS:32357-46-3
InChi Code:InChI=1/C16H22Cl2O4/c1-2-3-8-20-10-11-22-16(19)5-4-9-21-15-7-6-13(17)12-14(15)18/h6-7,12H,2-5,8-11H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.7

experimental value

3.48

Eq1: Best externally predictive model (Validation set)

3.51

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

3.95

Tab2-9: Correlation with logKow (Validation set)

4.08

Tab2-10: Correlation with logSw (Validation set)

3.76

Tab2-11: logKow and aromaticity (Validation set)

3.93

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources