Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
04 February - 02 April 2015
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)
Deviations:
yes
Remarks:
method modified to allow assessment of the partition coefficient up to a value of log 10 Pow 10.0 by use of additional reference standards.
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
yes
Remarks:
method modified to allow assessment of the partition coefficient up to a value of log 10 Pow 10.0 by use of additional reference standards.
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
0 - < 0
Remarks on result:
other: Temperature and pH not reported.
Type:
log Pow
Partition coefficient:
6.02 - < 10
Remarks on result:
other: Temperature and pH not reported.

Preliminary estimate

The estimated Log10Pow for the representative structure and another structure present in the test item were calculated to be 5.97 and 14.62.

 

Definitive test

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in Tables 3.13 and 3.14 (attached).

Partition coefficient of sample

The retention times, capacity factors and Log10Pow values determined for the sample are shown in Table 3.15 (below).

 

Table 3.15 - Retention times, capacity factors and log10 Pow values determined for the sample

Peak

Number

Injection

Retention

Time

(mins)

Capacity

Factor (k’)

Log10k’

Log10Pow

Mean Log10Pow

Peak Area

Normalization

1

1

4.857

4.45

0.649

6.02

6.02

12.2%

2

4.853

4.45

0.648

6.02

2

1

5.133

4.77

0.678

6.12

6.13

2.4%

2

5.170

4.81

0.682

6.14

3

1

6.243

6.01

0.779

6.49

6.49

2.3%

2

6.260

6.03

0.780

6.49

4

1

6.530

6.33

0.802

6.57

6.57

23.0%

2

6.530

6.33

0.802

6.57

5 and 8

1

≥66.203

>73.4

>1.87

>10.0

>10.0

60.2%

2

≥66.203

>73.4

>1.87

>10.0

 

Log10 Pow range: 6.02 to >10.0

Partition coefficient range: 1.04 x 10E06 to >1.0 X 10E10

Typical chromatograms and the calbration curve are attached.

 

Discussion

As the test item was a complex mixture and the result expected to be high, it was concluded that the HPLC method would be the most suitable for determination of partition coefficient The test was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by the use of additional reference standards.

The mobile phase's pH was adjusted to approximately pH 3. Although the majority of the product components had no dissociation constants within the environmentally relevant pH range, one of the starting products contained a carboxylic acid group for which the acidic mobile phase was so that this was tested in a non-ionized form. The effect of the acidic mobile phase on the results for the majority of the product components compared to a neutral pH was considered insignificant

The peak area normalization is only approximate as ELSD response is not linear.

Conclusions:
The partition coefficient of the test item was assessed in accordance with OECD Guideline 117 and was been determined to be in the range of 1.04 x 10E06 to > 1.0 x 10E10 and a Log10 Pow of 6.02 to > 10.0.
Executive summary:

GUIDELINE

The determination was carried out using the HPLC method, using a procedure designed to be compatible with Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004, and EU Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008.

METHOD

The test system consisted of a high performance liquid chromatograph with appropriate detectors. A reverse phase HPLC column with a very low percentage of polar groups was used. The method was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by the use of additional reference standards.

CONCLUSION

The partition coefficient of the test item has been determined to be in the range of 1.04 x 10E06 to > 1.0 x 10E10 with a log10 Pow of 6.02 to > 10.0.

Description of key information

 The partition coefficient of the test item was assessed in accordance with OECD Guideline 117 and was been determined to be in the range of 1.04 x 10E06 to > 1.0 x 10E10 and a Log10 Pow of 6.02 to > 10.0.

Key value for chemical safety assessment

Additional information

GUIDELINE

The determination was carried out using the HPLC method, using a procedure designed to be compatible with Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004, and EU Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008.

METHOD

The test system consisted of a high performance liquid chromatograph with appropriate detectors. A reverse phase HPLC column with a very low percentage of polar groups was used. The method was modified from that stated in the guidelines to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by the use of additional reference standards.

CONCLUSION

The partition coefficient of the test item has been determined to be in the range of 1.04 x 10E06 to > 1.0 x 10E10 with a log10 Pow of 6.02 to > 10.0.