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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: Directive 92/69/EC, A.8
GLP compliance:
yes
Type of method:
other: Visual observations
Partition coefficient type:
octanol-water
Type:
log Pow
Remarks on result:
not determinable because of methodological limitations
Conclusions:
The partition coefficient of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene is not determinable due to very low solubility below detection limit of the test material in both n-octanol and water.
Executive summary:

The partition coefficient of 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene is assessed in a guideline study according to EU Method A.8. The partition coefficient of the test material is not determinable due to its very low solubility below detection limit in both n-octanol and water.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
92/69/EEC, A8 (HPLC method, OECD Guideline No. 107/117)
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
other: UV spectroscopy at 215 nm
Type:
log Pow
Partition coefficient:
6.01
Temp.:
20 °C
Remarks on result:
other: pH: not specified
Conclusions:
The log Pow of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine is 6.01 at 20 °C.
Executive summary:

The partition coefficient of 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine is assessed in a guideline study according to EU Method A.8 using the HPLC method. The log Pow of the substance is 6.01 at 20 °C.

Description of key information

The substance consists of multiple different constituents with similar chemical structure: N,N'-ethane-1,2-diylbis(12-hydroxyoctadecanamide), N,N'-hexane-1,6-diylbis(12-hydroxyoctadecanamide) and N,N'-[1,3-phenylenebis(methylene)]bis(12-hydroxyoctadecanamide).There are no experimental data on the multi-constituent substance available. The individual constituents and mixtures of structurally similar bisamides are considered suitable read-across substances. Experimental results are provided from guideline studies on the following read-across substances. For 1,3-bis[12-hydroxy-octadecamide-N-methylene]-benzene, the partition coefficient could not be determined due to low solubility of the substance in both water and n-octanol. For 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine, the determined log Kow is 6.01 (20 °C).

Predictions of the partition coefficient of three individual constituents of the substance by the QSAR software tool EPI Suite v4.1.1 (KowWin v1.68) also resulted in very high low Kow values in the range of 11.31 – 13.08. Comparable Kow values were calculated for the three individual constituents using the QSAR software tool ChemProp 6.7 (log Kow > 9.71).

Since all constituents are structurally similar to each other, the solubility in water and n-octanol of the substance being registered is expected to be comparable to the properties of the read-across substances. Based on the experimental data on the read-across substance 12-hydroxyoctadecanoic acid, reaction products with 1,3-benzenedimethanamine and hexamethylenediamine and the predicted values by QSAR, a high partition coefficient is expected, which may not be determinable due to low solubility. Conclusively, further testing is not considered necessary.

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