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EC number: 265-019-0 | CAS number: 64690-19-3
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Experimental starting date: 09 April 2018, Experimental completion date: 12 April 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-octylpyridin-4-amine
- EC Number:
- 265-019-0
- EC Name:
- N-octylpyridin-4-amine
- Cas Number:
- 64690-19-3
- Molecular formula:
- C13H22N2
- IUPAC Name:
- N-octylpyridin-4-amine
Constituent 1
Study design
- Analytical method:
- not specified
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.28
- Temp.:
- 22.5 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- 191
- Temp.:
- 22.5 °C
- pH:
- 7
Any other information on results incl. tables
Preliminary Estimate
The estimated partition coefficient was222at22.5± 0.5 °C, log Powof2.35, with a total phase recovery of 105%. The aqueous phase pH was 7.0.
Definitive Test
The mean peak areas obtained for the standard, stock and sample solutions are shown in the following two tables:
Table 3 Organic Phase
Solution |
Mean Peak Area |
Standard 20.7 mg/L |
5.1992 x 106 |
Standard 21.0 mg/L |
5.2244 x 106 |
Organic phase matrix blank |
none detected |
Organic Sample 1 |
4.9760 x 106 |
Organic Sample 2 |
5.0873 x 106 |
Organic Sample 3 |
5.0490 x 106 |
Organic Sample 4 |
5.1114 x 106 |
Organic Sample 5 |
5.0339 x 106 |
Organic Sample 6 |
5.1442 x 106 |
Stock solution A |
5.2219 x 106 |
Stock solution B |
5.3237 x 106 |
Table 4 – Aqueous Phase
Solution |
Mean Peak Area |
Standard 20.7 mg/L |
5.0771 x 106 |
Standard 21.0 mg/L |
5.0841 x 106 |
Aqueous phase matrix blank |
none detected |
Aqueous Sample 1 |
6.8811 x 105 |
Aqueous Sample 2 |
5.6174 x 105 |
Aqueous Sample 3 |
7.1646 x 105 |
Aqueous Sample 4 |
5.2840 x 105 |
Aqueous Sample 5 |
3.2104 x 105 |
Aqueous Sample 6 |
1.9963 x 105 |
The mean peak areas obtained for the standard, stock and sample solutionsfrom the additional ratioare shown in the following two tables:
Table 5 Organic Phase
Solution |
Mean Peak Area |
Standard 22.6 mg/L |
5.4962 x 106 |
Standard 21.0 mg/L |
5.0931 x 106 |
Organic phase matrix blank |
1.9321 x 105 |
Organic Sample 7 |
5.0786 x 106 |
Organic Sample 8 |
5.0866 x 106 |
Stock solution A |
5.1932 x 106 |
Stock solution B |
5.1872 x 106 |
Table 6 – Aqueous Phase
Solution |
Mean Peak Area |
Standard 22.6 mg/L |
5.4119 x 106 |
Standard 21.0 mg/L |
5.0848 x 106 |
Aqueous phase matrix blank |
none detected |
Aqueous Sample 7 |
7.4594 x 105 |
Aqueous Sample 8 |
7.3609 x 105 |
The analyzed concentration (mg/L) and test item weight (mg) of the respective phases are shown in the following table:
Table 7
Flask |
Total Weight (mg)* |
Organic Phase |
Aqueous Phase |
% Recovery |
|||
Analyzed Concentration (mg/L) |
Weight (mg)† |
Analyzed Concentration (mg/L) |
Weight (mg)† |
pH |
|||
1 |
14.8 |
9.97 x 102 |
14.0 |
5.66 |
0.317 |
7.0 |
96.5 |
2 |
1.58 |
1.02 x 103 |
15.3 |
4.62 |
0.277 |
7.0 |
98.2 |
3 |
10.6 |
1.01 x 103 |
10.2 |
5.89 |
0.471 |
7.0 |
100 |
4 |
8.45 |
1.02 x 103 |
8.19 |
4.34 |
0.278 |
7.0 |
100 |
5 |
4.75 |
1.01 x 103 |
4.54 |
2.64 |
0.190 |
7.0 |
99.5 |
6 |
4.75 |
1.03 x 103 |
4.64 |
1.64 |
0.118 |
7.0 |
100 |
7 |
25.7 |
1.05 x 103 |
25.1 |
6.20 |
0.298 |
7.0 |
99.0 |
8 |
27.8 |
1.05 x 103 |
27.2 |
6.12 |
0.318 |
7.0 |
99.1 |
pH of n-octanol saturatedpH 7 buffer: 7.0
The partition coefficient determined for each flask is shown in the following table:
Table 8
Flask |
Organic/Aqueous Volume Ratio |
Partition Coefficient |
Log10Pow |
Mean Partition Coefficient |
1 |
1:4 |
176 |
2.25 |
198 |
2 |
221 |
2.34 |
||
3 |
1:8 |
172 |
2.23 |
204 |
4 |
236 |
2.37 |
||
5 |
1:16 |
382 |
2.58 |
505 |
6 |
628 |
2.80 |
||
7 |
1:2 |
169 |
2.23 |
170 |
8 |
171 |
2.23 |
Overall Pow: 191
log10Pow: 2.28
Temperature: 22.5 ± 0.5°C
Validation
The linearity of the detector response with respect to concentrationfor the organic phase analysiswas assessed over the nominal concentration range of 5 to 50 mg/L. The results were satisfactory with a correlation coefficient (r) of 0.998 being obtained.
The linearity of the detector response with respect to concentrationfor the aqueous phase analysiswas assessed over the nominal concentration range of 5 to 50mg/L. The results were satisfactory with a correlation coefficient (r) of 1.000 being obtained.
Discussion
The shake-flask method was chosen over the HPLC method as the test item contained an amine functional group; amines can have secondary interactions which would affect the result generated by the HPLC method.
The test item had an estimated dissociation constant of 8.32. Therefore, to be fully in its non-ionized form the aqueous pH would need to be at least 10.3. As this was considered higher than the environmentally relevant pH range, it was discussed with the Sponsor and agreed to perform the test at a neutral pH which was considered more environmentally relevant. At this pH the test item would mostly be in its ionized form.
With the aqueous phase being required to be pH 7, a pH 7 buffer was mutually saturated withn-octanol prior to testing.
The organic phase matrix blank for the additional ratio analysis had a small peak at the retention time of the test item. It was considered that this was probably contamination and as it didn’t appear in other matrix blanks it was not considered intrinsic to the matrix and was therefore not accounted for in the calculations.
Two additional flasks at a ratio of 1:2 were performed due to the higher and inconsistent results obtained at a ratio of 1:16. It was considered that the small volume of stock solution was not enough during the 5 minutes of shaking to full partition into the aqueous phase.
For additional information and as a comparison with the pH 7 result, another single shake-flask was performed during the preliminary test but with the aqueous phase buffered to pH 9.3. As for pH 7, the buffer was mutually saturated withn-octanol prior to testing. At this pH the test item was mostly in its non-ionized form and close to the environmentally relevant pH range. The result produced was a log Powof approximately 4.1.
* From analysis of the stock solution
† From analysis of the respective phase
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the test item at pH 7 has been determined to be 191 at 22.5 ± 0.5 °C, and a log10 Pow of 2.28.
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