Fatty acids, coco, tetraesters with bis[2,2-bis(hydroxymethyl)butyl] adipate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Testing was performed according to guideline

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2012

Report date:

2012

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

1,6-bis({2,2-bis[(undecyloxy)methyl]butyl}) hexanedioate

EC Number:

700-772-5

Cas Number:

1190961-28-4

Molecular formula:

N/A - too complex

IUPAC Name:

1,6-bis({2,2-bis[(undecyloxy)methyl]butyl}) hexanedioate

Test material form:

other: liquid

Details on test material:

- Physical state: straw colored liquid
- Purity test date: 100% as UVCB
- Expiration date of the lot/batch: 17 September 2012
- Storage condition of test material: room temperature, in the dark

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

> 9.4

Temp.:

40 °C

pH:

5.8

Remarks on result:

other: In the absence of any relevant dissociating functional groups, no manipulation of the mobile phase pH was required to ensure a molecular form of the test item

Details on results:

The HPLC chromatogram showed a single peak eluting at approx. 27.2 min. By extrapolation of the calibration curve the logPow was determined to be > 9.4

Any other information on results incl. tables

Results

Injection	Retention Time (min)	Capacity Factor (k)	Log k	Log Pow
1	27.150	20.625	1.314	> 9.4
2	27.167	20.638	1.318	> 9.4

The test material has a P'ow (corrected partition coefficient) of > 2.51 x10^9 and a logPow of > 9.4 at pH 7

Applicant's summary and conclusion

Conclusions:

Partition coefficient has been determined to be greater than 2.51 x 10^9, log10 Pow >9.4, using an HPLC method.

Executive summary:

1. Test System

The determination was carried out using an HPLC Method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector and a reverse phase HPLC column, with a very low percentage of polar groups.

 

2. Principle of the Test

The partition coefficient of the test item was determined from its elution time in comparison with recommended reference items, using a reverse phase column. Chemicals injected onto such a column move along by partitioning between the mobile phase, which is partly aqueous, and the hydrocarbon stationary phase. Elution time will depend on the hydrocarbon/water partition coefficient.

 

3. Result

Partition coefficient has been determined to be greater than 2.51 x 10⁹, log10 Pow >9.4, using an HPLC method.