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EC number: - | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 19 January 2015 to 04 June 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.01
- Temp.:
- 40 °C
- pH:
- 9
- Conclusions:
- The partition coefficient of the test item was determined to be 1.02 x 10E07 with a log10 Pow of 7.01.
- 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
As the test item was a mixture and the result was 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 pH of the mobile phase was unadjusted so that the test item was tested in its non-ionised form. This was because it had a dissociation constant of 7.9 estimated using ACD/LABS I-Lab 2.0.
The peak at at approximately 9.2 minutes was confirmed by mass spectrometry to be the test item based on the representative structure provided by the Sponsor. The other peaks detected were considered to be minor components, starting products etc, and probably had a greater molar absorptivity, hence their peak size being proportionally larger.
CONCLUSION
The partition coefficient of the test item was determined to be 1.02 x 10E07 with a log10 Pow of 7.01.
Reference
PRELIMINARY ESTIMATE
- The estimated log10 Pow for the respresentative structure of the test item was calculated to be 6.56.
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 3.10 and 3.11 (attached).
Retention times, capacity factors and log10 Pow values determined for the sample are shown in Table 3.12 (below).
Table 3.12 – Partition coefficient of the sample |
||||
Injection |
Retention time (mins) |
Capacity factor (k’) |
Log10 k’ |
Log10 Pow |
1 |
9.265 |
8.58 |
0.934 |
7.02 |
2 |
9.185 |
8.50 |
0.929 |
7.00 |
Mean log10 Pow: 7.01 |
||||
Partition coefficient: 1.02 x 107 |
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Description of key information
The partition coefficient of the test item was determined to be 1.02 x 10E07 with a log10 Pow of 7.01 (OECD 117 and EU Method A.8).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.01
- 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
As the test item was a mixture and the result was 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 pH of the mobile phase was unadjusted so that the test item was tested in its non-ionised form. This was because it had a dissociation constant of 7.9 estimated using ACD/LABS I-Lab 2.0.
The peak at at approximately 9.2 minutes was confirmed by mass spectrometry to be the test item based on the representative structure provided by the Sponsor. The other peaks detected were considered to be minor components, starting products etc, and probably had a greater molar absorptivity, hence their peak size being proportionally larger.
CONCLUSION
The partition coefficient of the test item was determined to be 1.02 x 10E07 with a log10 Pow of 7.01.
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