10967/159 - QDB Compounds

QsarDB Repository

Wen, Y.; Su, L. M.; Qin, W. C.; Fu, L.; He, J.; Zhao, Y. H. Linear and non-linear relationships between soil sorption and hydrophobicity: Model, validation and influencing factors. Chemosphere 2012, 86, 634–640.

Compound

ID:231
Name:Diisooctyl phthalate
Description:
Labels:training, Benzoates
CAS:27554-26-3
InChi Code:InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
3.21

experimental value

5.97

Eq1: Linear correlation with logP (Training set)

5.34

Eq2: Non-linear regression model (Training set)

5.34

Eq3: Non-linear regression model with correction factors (Training set)

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