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:72
Name:Diethyl phthalate
Description:
Labels:Validation
CAS:84-66-2
InChi Code:InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

2.16

Eq1: Best externally predictive model (Validation set)

2.23

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

2.34

Tab2-9: Correlation with logKow (Validation set)

2.11

Tab2-10: Correlation with logSw (Validation set)

2.32

Tab2-11: logKow and aromaticity (Validation set)

2.11

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources