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:74
Name:Di-n-butyl phthalate
Description:
Labels:Validation
CAS:84-74-2
InChi Code:InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.1

experimental value

2.8

Eq1: Best externally predictive model (Validation set)

2.82

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

3.73

Tab2-9: Correlation with logKow (Validation set)

3.2

Tab2-10: Correlation with logSw (Validation set)

3.57

Tab2-11: logKow and aromaticity (Validation set)

3.11

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources