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:12
Name:3-Methylcholanthrene
Description:
Labels:Validation
CAS:56-49-5
InChi Code:InChI=1/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
6.1

experimental value

5.8

Eq1: Best externally predictive model (Validation set)

5.69

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

4.78

Tab2-9: Correlation with logKow (Validation set)

5.18

Tab2-10: Correlation with logSw (Validation set)

4.99

Tab2-11: logKow and aromaticity (Validation set)

5.3

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources