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:61
Name:Tribuphos
Description:
Labels:Validation
CAS:78-48-8
InChi Code:InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.7

experimental value

2.85

Eq1: Best externally predictive model (Validation set)

2.79

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

4.33

Tab2-9: Correlation with logKow (Validation set)

3.58

Tab2-10: Correlation with logSw (Validation set)

3.91

Tab2-11: logKow and aromaticity (Validation set)

3.29

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources