Registration Dossier
Registration Dossier
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EC number: 920-778-3 | CAS number: -
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption, other
- Remarks:
- Calculated values using equation in TGD
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Remarks:
- log Kow values obtained from guideline studies
Cross-reference
- Reason / purpose for cross-reference:
- read-across: supporting information
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- November 14, 2017 to November 28, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- GLP compliance:
- no
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Lot 0002712253
- Expiration date of the lot/batch: 07/06/2020 - Analytical method:
- gas chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.14
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component A and H, % RSD = 0.72%
- Remarks:
- pH not measured
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.49
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component B, % RSD = 2.01%.
- Remarks:
- pH not measured.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.46
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component D, %RSD = 1.08%
- Remarks:
- pH not measured
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.44
- Temp.:
- 25 °C
- Remarks on result:
- other: For Component F, %RSD = 2.71%.
- Remarks:
- pH not measured
- Details on results:
- MTDID 50908 is a multi-constituent substance. Kow was determined for the compounds identified as Component A and Component H, Component B, Component D, Component F (Fig 1).
- Conclusions:
- MTDID 50908 is a multi-constituent substance. The partition coefficient (Kow) was determined for components identified as A, B, D, F and H. The average measured log Kow for Component A and H is 6.14 (RSD=0.72%), the average measured log Kow for Component B is > 6.49 (RSD=2.01%), the
average measured log Kow for Component D is 5.46 (RSD=1.08%), and the average measured log Kow for Component F is > 6.44 (RSD=2.71%). - Executive summary:
The n-Octanol/Water Partition Coefficient (log Kow) of MTDID 50908 was determined according to U.S EPA guidance document OPPTS 830.7550 "Partition Coefficient (n-Octanol/Water), Shake Flask Method".
Quadruplet test vessels of three different volume ratios (1:1, 1:2, and 2:1) of MTDID 50908 dosed n-octanol to water were prepared. Ratio 1:1 was prepared a second time on a separate day due to octanol phase contamination in the water phase, resulting total of 8 vials. The samples were rotated 180 ° about their transverse axis for 100 rotations over a period of five minutes to ensure proper mixing of the test system solvents. The samples were then centrifuged at 1000 RPM for at least 30 minutes to ensure a visibly clear separation of layers, prior to removing n-octanol and the aqueous sample analysis aliquots. The n-octanol aliquot were removed first and diluted with methanol. After the n-octanol aliquot removal, the water aliquot were removed and analyzed directly. All samples were analyzed using purge and trap gas chromatography/mass spectrometry (GC/MS).
MTDID 50908 is a multi-constituent substance. The partitioning coefficients were determined based on measured concentrations in n-octanol and water phase for the compounds identified as Component A and Component H, Component B, Component D, Component F. The average measured log Kow for Component A and H is 6.14 (RSD=0.72%), the average measured log Kow for Component B is > 6.49 (RSD=2.01%), the average measured log Kow for Component D is 5.46 (RSD=1.08%), and the average measured log Kow for Component F is > 6.44 (RSD=2.71%).
This is a guideline study conducted under ISO17025. The log Kow are reported for the primary components listed in the composition and are limit values only. Therefore, it is considered reliable with restriction and a key study. This study is pertinent to the fate of MTDID 50908 and may be used for Risk Assessment, Classification & Labelling, and PBT Analysis.
Table 2. Kow for individual components of MTDID 50908
Component |
ratio |
Vial# (3) |
Octanol Conc. (ng/mL) |
(1)Water Conc.(ng/mL) |
Kow (2) |
Log Kow |
Component A and H |
|
|
|
|
|
|
|
1:1 |
6 |
76300 |
0.0501 |
1520000 |
6.18 |
|
1:1 |
8 |
82300 |
0.0530 |
1550000 |
6.19 |
|
|
Avg (RPD%) |
79300 (7.6%) |
0.0516 (5.8%) |
1540000 (1.8%) |
6.19(0.1%) |
|
1:2 |
1 |
51300 |
0.0387 |
1330000 |
6.12 |
|
1:2 |
3 |
50100 |
0.0377 |
1330000 |
6.12 |
|
1:2 |
4 |
50500 |
0.0449 |
1120000 |
6.05 |
|
|
Avg (RSD%) |
50600 (1.2%) |
0.0404 (9.7%) |
1260000 (9.3%) |
6.10 (0.71%) |
|
2:1 |
1 |
49400 |
0.0368 |
1340000 |
6.13 |
|
2:1 |
3 |
48900 |
0.0338 |
1450000 |
6.16 |
|
2:1 |
4 |
51600 |
0.0364 |
1420000 |
6.15 |
|
|
Avg (RSD%) |
50000 (2.9%) |
0.0356 (4.6%) |
1400000 (3.8%) |
6.15 (0.29%) |
Component A and H overall average (RSD%) |
|
|
|
|
1380000 (9.8%) |
6.14 (0.72%) |
|
|
|
|
|
|
|
Component B |
|
|
|
|
|
|
|
1:1 |
6 |
12000 |
< 0.00260 |
> 4610000 |
> 6.66 |
|
1:1 |
8 |
12900 |
< 0.00260 |
>4980000 |
> 6.70 |
|
Avg (RPD%) |
12500 (7.7%) |
< 0.00260 (N/A) |
>4790000 (7.7%) |
> 6.68 (0.35%) |
|
|
1:2 |
1 |
6740 |
< 0.00260 |
>2590000 |
> 6.41 |
|
1:2 |
3 |
6580 |
< 0.00260 |
>2530000 |
> 6.40 |
|
1:2 |
4 |
6590 |
< 0.00260 |
>2540000 |
> 6.40 |
|
Avg (RSD%) |
6640 (1.3%) |
< 0.00260 (N/A) |
>2550000 (1.3%) |
> 6.41 (0.09%) |
|
|
2:1 |
1 |
6450 |
< 0.00260 |
>2480000 |
> 6.39 |
|
2:1 |
3 |
6320 |
< 0.00260 |
>2430000 |
> 6.39 |
|
2:1 |
4 |
6670 |
< 0.00260 |
>2570000 |
> 6.41 |
|
Avg (RSD%) |
6480 (2.7%) |
< 0.00260 (N/A) |
>2490000 (2.7%) |
> 6.40 (0.19%) |
|
Component B overall average (RSD%) |
>3090000 (34%) |
> 6.49 (2.01%) |
||||
|
|
|
|
|
|
|
Component D |
|
|
|
|
|
|
|
1:1 |
6 |
2800 |
0.00891 |
315000 |
5.50 |
|
1:1 |
8 |
3040 |
0.00919 |
331000 |
5.52 |
|
Avg (RPD%) |
2920 (8.2%) |
0.00905 (3.2%) |
323000 (5.1%) |
5.51 (0.28%) |
|
|
1:2 |
1 |
2370 |
0.00823 |
288000 |
5.46 |
|
1:2 |
3 |
2260 |
0.00819 |
276000 |
5.44 |
|
1:2 |
4 |
2280 |
0.0107 |
214000 |
5.33 |
|
Avg (RSD%) |
2310 (2.5%) |
0.00903 (16%) |
259000 (15%) |
5.41 (1.29%) |
|
|
2:1 |
1 |
2250 |
0.00803 |
280000 |
5.45 |
|
2:1 |
3 |
2180 |
0.00688 |
317000 |
5.50 |
|
2:1 |
4 |
2340 |
0.00813 |
288000 |
5.46 |
|
Avg (RSD%) |
2250 (3.5%) |
0.00768 (9.1%) |
295000 (6.7%) |
5.47 (0.52) |
|
Component D overall average (RSD%) |
289000 (13%) |
5.46 (1.08%) |
||||
|
|
|
|
|
|
|
Component F |
|
|
|
|
|
|
|
1:1 |
6 |
3850 |
<0.000811 |
>4750000 |
> 6.68 |
|
1:1 |
8 |
4090 |
<0.000811 |
>5040000 |
> 6.70 |
|
Avg (RPD%) |
3970 (5.9%) |
< 0.000811 (N/A) |
>4890000 (5.9%) |
> 6.69 (0.27%) |
|
|
1:2 |
1 |
1730 |
<0.000811 |
>2130000 |
> 6.33 |
|
1:2 |
3 |
1680 |
<0.000811 |
>2070000 |
> 6.32 |
|
1:2 |
4 |
1670 |
<0.000811 |
>2060000 |
> 6.31 |
|
Avg (RSD%) |
1690 (1.7%) |
< 0.000811 (N/A) |
>2090000 (1.7%) |
6.32 (0.12%) |
|
|
2:1 |
1 |
1640 |
<0.000811 |
>2030000 |
> 6.31 |
|
2:1 |
3 |
1590 |
<0.000811 |
>1970000 |
> 6.29 |
|
2:1 |
4 |
1700 |
<0.000811 |
>2090000 |
> 6.32 |
|
Avg (RSD%) |
1640 (3.2%) |
< 0.000811 (N/A) |
>2030000 (3.2%) |
> 6.31 (0.20%) |
|
Component F overall average (RSD%) |
>2770000 (48%) |
> 6.44 (2.71%) |
(1) Value reported as “less than" due to concentration for the water phase were below the lower limit of quantitation.
(2) Kow values reported as “greater than” due to the water phase concentration was “less than” the lower limit of quantitation.
(3) Vials were excluded if at least one component had a concentration detected in the water phase that was above the reported
water solubility for this component, which suggest possible contamination from the octanol phase. For the 1: 1 ratio,
vials 1-5, and vial 7 were excluded. For the 1:2 and 2:1 ratio, vial #2 was excluded.
Data source
Reference
- Reference Type:
- other: Calculated result
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Calculation performed using the equation provided in the European Chemicals Bureau: Technical Guidance Document on Risk Assessment, Chapter 4 "Predominantly hydrophobobics"
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- Koc calculated directly from GLP or ISO 17025 log Kow data
Test material
- Reference substance name:
- Reaction mass of 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine
- EC Number:
- 920-778-3
- Cas Number:
- 2176446-38-9
- Molecular formula:
- constituents: CnF(2n+3)N with n= 7-9
- IUPAC Name:
- Reaction mass of 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine
- Test material form:
- liquid
- Details on test material:
- - Name of test material (as cited in study report): MTDID 50908
- Physical state: Colourless liquid
- Storage condition of test material: At room temperature
Constituent 1
- Specific details on test material used for the study:
- Log Kow data are experimental results for the substance itself:
Reaction mass of perfluoro (methyl - di - N - propylamine) and mono (perfluoro ethyl), di (perfluoro-npropyl) amine and tri (perfluoro-n-propyl) amine and perfluoro N-methyl N-isopropyl n-propylamine and perfluoro N-methyl, Nisopropyl butamine, EC# 920-778-3
and by readacross from category member
Perfluoro-N-C1,3-alkyl morpholines, FC-770, CAS# 1093615-61-2
Results and discussion
Adsorption coefficientopen allclose all
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 5.1 dimensionless
- Remarks on result:
- other: based on log Kow for 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine
- Sample No.:
- #2
- Type:
- log Koc
- Value:
- > 5.4 dimensionless
- Remarks on result:
- other: based on log Kow for 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine
- Sample No.:
- #3
- Type:
- log Koc
- Value:
- > 5.3 dimensionless
- Remarks on result:
- other: based on log Kow for 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine
- Sample No.:
- #4
- Type:
- log Koc
- Value:
- 5 dimensionless
- Remarks on result:
- other: based on log Kow for 1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(trifluoromethyl)butan-1-amine
- Sample No.:
- #5
- Type:
- log Koc
- Value:
- 4.7 dimensionless
- Remarks on result:
- other: For impurity 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,1,2,3,3,3-heptafluroropropan-2-yl)morpholine (based on readacross from category member FC-770)
Any other information on results incl. tables
Constituent |
Log Kow |
Log Koc |
Koc |
“Components A&H” Unresolved isomeric mixture of Constituent: 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(trifluoromethyl)propan-1-amine and Impurity: 1,1,2,2,3,3,3-heptafluoro-N-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-(trifluoromethyl)propan-1-amine |
6.14 |
5.07 |
1.2E+05 |
“Component B” Constituent: 1,1,2,2,3,3,3-heptafluoro-N-(heptafluoropropyl)-N-(pentafluoroethyl)propan-1-amine |
>6.49 |
>5.36 |
>2.3E+05 |
“Component F” Constituent: 1,1,2,2,3,3,3-heptafluoro-N,N-bis(heptafluoropropyl)propan-1-amine |
>6.44 |
>5.32 |
>2.1E+05 |
“Component D” Impurity: 1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(trifluoromethyl)butan-1-amine |
5.46 |
4.52 |
3.3E+04 |
Impurity: 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,1,2,3,3,3-heptafluroropropan-2-yl)morpholine (readacross from category member FC-770) |
5.7 |
4.7 |
5.2E+04 |
Applicant's summary and conclusion
- Conclusions:
- The range of organic carbon adjusted adsorption coefficient (log Koc) for MTDID 50908 is 4.5 to > 5.4 based on values for log Kow of the predominant constituents and two impurities.
- Executive summary:
The organic carbon adjusted adsorption coefficient (log Koc) MTDID 50908 was calculated from values for log Kow values of the predominant constituents and two impurities. Log Kow for one of the impurities was obtained by read across from a category member for which the specific structure is the predominant component. The range was 4.5 to >5.4 using the equation provided for predominantly hydrophobic chemicals in the European Chemicals Bureau: Technical Guidance Document on Risk Assessment, Chapter 4.
The source data for the calculation were obtained using national standard test guidelines and were GLP- or ISO 17025-compliant. The calculation is considered reliable with restrictions and is suitable for Risk Assessment, Classification & Labelling, and PBT Analysis.
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