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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 May 2017 - 16 July 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Remarks:
The determination was carried out by the HPLC Method, using a procedure designed to be compatible with Method A.8 (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004, and Method 830.7570 of the OCSPP
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
4.58 - 5.44
Remarks on result:
other: For the amine components
Key result
Type:
log Pow
Partition coefficient:
5.88 - 6.5
Remarks on result:
other: For the sulfonate components

The result from the preliminary test indicated that the HPLC method was suitable for determination of partition coefficient for this test item.
Normally testing on ionizable substances would be performed on the unionized form; however, due to the expected values of the dissociation constants for the test item this would involve using a mobile phase pH of less than 0 for the sulfonate components and greater than 12 for the amine components, which is not practical when using an HPLC system. As all the components of the test item are ionized over the normal environmental pH range it was considered acceptable to perform the test on the ionized forms. The mobile phase was however acidified to de-activate free silanol groups on the column which otherwise would have caused secondary interactions with the amine groups and thus, poor peak shape.
The chromatography of the test item showed several peaks with a well-defined and reproducible retention times. The HPLC method was therefore considered to be suitable for the purpose of the study. Based on the chromatographic data, the test item was considered to be stable during the test procedure.
As the test item components were detected using an MS detector, which was connected in series after the UV detector used for standard detection there is a slight retention time lag between the two detectors. The lag time between the detectors was determined to be 0.060 minutes; therefore, the retention time for sample peaks detected at the MS detector were reduced to align them with the retention time of the standards.

Conclusions:
The patition coefficient of the test material was determined to be log Pow = 4.58 to 5.44 for the amine components and Log Pow = 5.88 to >6.5 for the sulfonate components.
Executive summary:

A study was carry out to determine the partition coefficient of the registered substance according the HPLC Method (OECD 117) and GLP. The partition coefficient of the test material was determined to be 3.77 x 10^4 to 2.77 x 10^5 (log Pow = 4.58 to 5.44) for the amine components and 7.60 x 10^5 to greater than 3.16 x 10^6 (Log Pow = 5.88 to >6.5) for the sulfonate components using the HPLC method, designed to be compatible with A.8 Partition Coefficient of Commission Regulation No 440/2008, Method 117 of the OECD Guidelines for Testing of Chemicals and Method 830.7570 of the OCSPP Guidelines.

Description of key information

An experimental study was carried out to determine the partition coefficient of the registered substance according the HPLC Method (OECD 117) and GLP. The partition coefficient of the test material was determined to be 3.77 x 10^4 to 2.77 x 10^5 (log Pow = 4.58 to 5.44) for the amine components and 7.60 x 10^5 to greater than 3.16 x 10^6 (Log Pow = 5.88 to >6.5) for the sulfonate components using the HPLC method.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5

Additional information