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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
30 June 2014 to 13 April 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP guideline study.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
> 10
Temp.:
40 °C
pH:
4
Remarks on result:
other: The partition coefficient of the test item has been determined to be greater than 1.0 x 10E10, with a log10 Pow of > 10.0.
Details on results:
PRELIMINARY ESTIMATE
- The estimated log10 Pow was calculated to be 32.

DEFINITIVE TEST
- Typical chromatograms are attached.
- 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 3.8 and 3.9 (attached).
- Retention times, capacity factors and log10 Pow values determined for the sample are shown in Table 3.10 (below).

Table 3.10 – Partition coefficient of sample

Injection

Retention Time (min)

Capacity Factor (k’)

Log10 k’

Log10 Pow

Mean Log10 Pow

1

≥ 83.690

> 80.9

> 1.91

> 10.0

> 10.0

2

≥ 83.690

> 80.9

> 1.91

> 10.0

Log10 Pow: > 10.0

Partition coefficient: > 1.0 x 1010

 

Conclusions:
The partition coefficient of the test item has been determined to be greater than 1.0 x 10E10, with a log10 Pow of > 10.0.
Executive summary:

GUIDELINE

The determination was carried out using the HPLC Method and a procedure designed to be compatible with Method A.8 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.

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.

DISCUSSION

The test item was a complex mixture and the result was expected to be high. As such, it was concluded that the HPLC method would be most suitable for determination of partition coefficient. The test was modified from that stated in the guideline to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by use of additional reference standards. The mobile phase was adjusted to approximately pH 4 to neutralise any negative silanols on the column's silica base material. This was done to reduce any secondary column interactions because the test item components contained amine groups, which would potentially be ionised. It could then be concluded that the retention on the column was due to partitioning between the column's stationary phase and the mobile phase and not due to ionic interations.

CONCLUSION

The partition coefficient of the test item has been determined to be greater than 1.0 x 10E10, with a log10 Pow of > 10.0.

Description of key information

The partition coefficient of the test item has been determined to be greater than 1.0 x 10E10, with a log10 Pow of > 10.0 (OECD 117 and EU Method A.8).

Key value for chemical safety assessment

Log Kow (Log Pow):
10
at the temperature of:
40 °C

Additional information

GUIDELINE

The determination was carried out using the HPLC Method and a procedure designed to be compatible with Method A.8 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.

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.

DISCUSSION

The test item was a complex mixture and the result was expected to be high. As such, it was concluded that the HPLC method would be most suitable for determination of partition coefficient.The test was modified from that stated in the guideline to allow assessment of the partition coefficient up to a value of log10 Pow 10.0 by use of additional reference standards. The mobile phase was adjusted to approximately pH 4 to neutralise any negative silanols on the column's silica base material. This was done to reduce any secondary column interactions because the test item components contained amine groups, which would potentially be ionised. It could then be concluded that the retention on the column was due to partitioning between the column's stationary phase and the mobile phase and not due to ionic interations.

CONCLUSION

The partition coefficient of the test item has been determined to be greater than 1.0 x 10E10, with a log10 Pow of > 10.0.