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:620
Name:Tralomethrin
Description:
Labels:Validation
CAS:66841-25-6
InChi Code:InChI=1/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
5

experimental value

4.69

Eq1: Best externally predictive model (Validation set)

4.69

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

5.48

Tab2-9: Correlation with logKow (Validation set)

4.39

Tab2-10: Correlation with logSw (Validation set)

5.28

Tab2-11: logKow and aromaticity (Validation set)

4.28

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources