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Partition coefficient

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Reference
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
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 1
Temp.:
30 °C
pH:
12
Remarks on result:
other: corresponds to 100% cumulative percentatge area.
Details on results:
The test item has an extremely complex composition, at least 20 discrete species were identified by gas chromatography mass spectrometry (GC-MS) analysis.
However it should be noted that due to chemical similarities, co-elution of some components was as expected and the reduced number of peaks obtained by HPLC
analysis does not conflict with this information. Of the identified species, all but diethylenetriamine (1.66%) presented aromatic functional groups and hence the decision to
detect the test item by UV absorbance at 270 nm. Of the more “universal” detection methods, refractive index cannot be applied to gradient methods and it was therefore feared
that higher partition coefficient value components may not be eluted by the isocratic conditions indicated by the regulatory method alone. Evaporative light scattering detection
(ELSD) is not applicable to volatile components, of which a number, such as simple aromatics, were included in the compositional information.
Of the known test item components, a number contained multiple amine functional groups, with dissociation constants estimated to range from 2.3 to 9.7 (Advanced Chemistry
Development Inc., pKa, algorithm version v12.1.0.50374). The mobile phase was therefore adjusted to pH 12 to ensure the test item was tested in its non-ionized form.
A standard solution of benzyl alcohol was also prepared and injected during preparation of the calibration; however the peak shape was unacceptable for use. This had no impact on the
study as sufficient data was available from the remaining reference standards to generate a calibration over the full range of interest.
Conclusions:
The partition coefficient of the 1,2-Ethanediamine, N-(2-aminoethyl)-, reaction products with glycidyl tolyl ether has been determined to be in the range 14.0 to greater than 3.16 x 106, log10 Pow 1.14 to >6.50. Summarizing the partition coefficient values and the percentage area normalization data resulted in value of Log10 Pow > 1.0 for 100% cumulative percentage
area normalization.
Executive summary:

The partition coefficient of the 1,2-Ethanediamine, N-(2-aminoethyl)-, reaction products with glycidyl tolyl ether has been determined to be in the range 14.0 to greater than 3.16 x 106, log10 Pow 1.14 to >6.50. Summarizing the partition coefficient values and the percentage area normalization data resulted in value of  Log10 Pow > 1.0 for 100% cumulative percentage area normalization.

Description of key information

The partition coefficient of the 1,2-Ethanediamine, N-(2-aminoethyl)-, reaction products with glycidyl tolyl ether has been determined to be in the range 14.0 to greater than 3.16 x 106, log10 Pow 1.14 to >6.50. Summarizing the partition coefficient values and the percentage area normalization data resulted in value of  Log10 Pow > 1.0 for 100% cumulative percentage

area normalization.

Key value for chemical safety assessment

Log Kow (Log Pow):
1
at the temperature of:
30 °C

Additional information