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:485
Name:Bis(2-ethylhexyl) terephthalate
Description:
Labels:Validation
CAS:6422-86-2
InChi Code:InChI=1/C24H38O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.2

experimental value

4.17

Eq1: Best externally predictive model (Validation set)

4.13

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

6

Tab2-9: Correlation with logKow (Validation set)

3.45

Tab2-10: Correlation with logSw (Validation set)

5.64

Tab2-11: logKow and aromaticity (Validation set)

3.29

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources