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EC number: 271-672-2 | CAS number: 68603-74-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- The study will be available by the extended submission date of 31/05/2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Updated information. Study now available and provided ahead of extended submission date of 31/05/2019.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Amines, N-tallow alkyltrimethylenedi-, C4-18-alkyl phosphates
- EC Number:
- 271-672-2
- EC Name:
- Amines, N-tallow alkyltrimethylenedi-, C4-18-alkyl phosphates
- Cas Number:
- 68603-74-7
- Molecular formula:
- The substance is a UVCB so there is no molecular formula
- IUPAC Name:
- Amines, N-tallow alkyltrimethylenedi-, C4-18-alkyl phosphates
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Expiration date of the lot/batch: 30 April 2019
- Purity test date: Not specified
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
- Stability under test conditions: Stable at a maximum of 50°C
Study design
- Analytical method:
- liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 23
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – mono-ester (neg. Neutral pH
- Type:
- Pow
- Partition coefficient:
- 460 000
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – di-ester (neg). Neutral pH
- Type:
- Pow
- Partition coefficient:
- 440 000
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 1 (pos). Neutral pH
- Type:
- Pow
- Partition coefficient:
- > 16 000 000
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 2 (pos). Neutral pH
- Type:
- Pow
- Partition coefficient:
- > 16 000 000
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak range (pos). Neutral pH
- Type:
- log Pow
- Partition coefficient:
- 1.4
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – mono-ester (neg). Neutral pH
- Type:
- log Pow
- Partition coefficient:
- 5.7
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – di-ester (neg). Neutral pH
- Type:
- log Pow
- Partition coefficient:
- 5.6
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 1 (pos). Neutral pH
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 2 (pos). Neutral pH
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- Temp.:
- 20 °C
- pH:
- ca. 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak range (pos). Neutral pH
- Type:
- Pow
- Partition coefficient:
- 0.25
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – mono-ester (neg)
- Type:
- Pow
- Partition coefficient:
- 32 000
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – di-ester (neg)
- Type:
- Pow
- Partition coefficient:
- 33 000
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 1 (pos)
- Type:
- Pow
- Partition coefficient:
- > 16 100 000
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak range (pos)
- Type:
- log Pow
- Partition coefficient:
- -0.6
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – mono-ester (neg)
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – di-ester (neg)
- Type:
- log Pow
- Partition coefficient:
- 4.5
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak 1 (pos)
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- Test item – peak range (pos)
- Details on results:
- HPLC Method
Not buffered (Neutral pH)
UPLC-MS chromatograms of the test item solution and corresponding blank recorded in positive and negative mode are shown in Figure 4 - Figure 7. In the chromatograms of the test solution measured in positive mode, several test item peaks were observed. In the chromatograms of the test solution measured in negative mode, two test item peak were observed.
The results of the HPLC method are given in the Table 8. Figure 8 shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.332 ´ log Pow – 0.907 (r = 0.993, n = 18).
pH 7
UPLC-MS chromatograms of the test item solution and corresponding blank in positive and negative mode are shown in Figure 9 - Figure 12. In the chromatograms of the test solution measured in positive mode, several test item peaks were observed. In the chromatograms of the test solution measured in negative mode, two test item peaks were observed.
The results of the HPLC method are given in Table 9. Figure 13 shows the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.341 ´ log Pow – 0.880 (r = 0.993, n = 18).
Any other information on results incl. tables
Neutral pH: Powof the Test Item
Substance |
Retention time1(min) |
log Pow |
Pow |
||
tr,1 |
tr,2 |
mean |
|||
Formamide (t0) |
0.692 |
0.692 |
0.692 |
|
|
Benzylalcohol |
0.837 |
0.839 |
|
1.1 |
|
Nitrobenzene |
1.020 |
1.022 |
|
1.9 |
|
Toluene |
1.584 |
1.586 |
|
2.7 |
|
1,4-Dichlorobenzene |
2.027 |
2.031 |
|
3.4 |
|
Biphenyl |
2.691 |
2.699 |
|
4.0 |
|
Dibenzyl |
4.409 |
4.431 |
|
4.8 |
|
Triphenylamine |
7.968 |
8.017 |
|
5.7 |
|
4,4’-DDT |
11.370 |
11.449 |
|
6.5 |
|
Benzo[ghi]perylene |
18.213 |
18.376 |
|
7.2 |
|
Test item – mono-ester (neg) |
0.934 |
0.934 |
0.934 |
1.4 |
2.3´101 |
Test item – di-ester (neg) |
7.134 |
7.244 |
7.189 |
5.7 |
4.6´105 |
Test item – peak 1 (pos) |
7.034 |
7.164 |
7.099 |
5.6 |
4.4´105 |
Test item – peak 2 (pos) |
23.094 |
23.134 |
23.114 |
> 7.2 |
> 1.6´107 |
Test item – several peaks (pos) |
26-45 |
26-45 |
26-45 |
> 7.2 |
> 1.6´107 |
1 The retention time of the test item peaks was corrected for the difference in retention time between the UV and the MS detector (i.e. 0.046 minutes).
(neg) Recorded in ESI-mode.
(pos) Recorded in ESI+mode.
pH 7: Pow of the Test Item
Substance |
Retention time1(min) |
log Pow |
Pow |
||
tr,1 |
tr,2 |
mean |
|||
Formamide (t0) |
0.678 |
0.678 |
0.678 |
|
|
Benzylalcohol |
0.838 |
0.834 |
|
1.1 |
|
Nitrobenzene |
1.038 |
1.031 |
|
1.9 |
|
Toluene |
1.660 |
1.648 |
|
2.7 |
|
1,4-Dichlorobenzene |
2.172 |
2.153 |
|
3.4 |
|
Biphenyl |
2.956 |
2.922 |
|
4.0 |
|
Dibenzyl |
5.037 |
4.961 |
|
4.8 |
|
Triphenylamine |
9.460 |
9.302 |
|
5.7 |
|
4,4’-DDT |
13.990 |
13.761 |
|
6.5 |
|
Benzo[ghi]perylene |
21.852 |
21.273 |
|
7.2 |
|
Test item – mono-ester (neg)2 |
0.734 |
0.734 |
0.734 |
-0.6 |
2.5´10-1 |
Test item – di-ester (neg) |
3.764 |
3.744 |
3.754 |
4.5 |
3.2´104 |
Test item – peak 1 (pos) |
3.775 |
3.809 |
3.792 |
4.5 |
3.3´104 |
Test item – peak range (pos) |
26-43 |
26-43 |
26-43 |
> 7.2 |
> 1.6´107 |
1 The retention time of the test item peaks was corrected for the difference in retention time between the UV and the MS detector (i.e. 0.046 minutes).
2 Log Powwas calculated by extrapolation of the curve since it elutes earlier than benzylalcohol.
(neg) Recorded in ESI-mode.
(pos) Recorded in ESI+mode.
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at neutral pH and pH 7 was applied for the determination of the partition coefficient (Pow) of Amines, N-tallow alkyltrimethylenedi-, C4-18-alkyl phosphates.
The Pow and log Pow values of the test item at neutral pH and pH 7 are summarised in the 'Executive summary' field.
- Executive summary:
The Powand log Powvalues of the test item at neutral pH and pH 7 were:
Neutral pH
Pow
log Pow
Test item – mono-ester (neg)
2.3´101
1.4
Test item – di-ester (neg)
4.6´105
5.7
Test item – peak 1 (pos)
4.4´105
5.6
Test item – peak 2 (pos)
> 1.6´107
> 7.2
Test item – peak range (pos)
> 1.6´107
> 7.2
pH 7
Pow
log Pow
Test item – mono-ester (neg)
2.5´10-1
-0.6
Test item – di-ester (neg)
3.2´104
4.5
Test item – peak 1 (pos)
3.3´104
4.5
Test item – peak range (pos)
> 1.6´107
> 7.2
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
