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EC number: 500-007-3 | CAS number: 9003-50-3
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 22 July 2016 to 03 November 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- see "Any other information on materials and methods incl. tables" for more details.
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Remarks:
- see "Any other information on materials and methods incl. tables" for more details.
- Qualifier:
- according to guideline
- Guideline:
- other: see "Versions / remarks"
- Version / remarks:
- European Community (EC), EC no. 2016/266, Part A: Methods for the Determination of
Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water),
High Performance Liquid Chromatography (HPLC) Method", Official Journal of the
European Union no. L54, March 1, 2016. - Deviations:
- yes
- Remarks:
- see "Any other information on materials and methods incl. tables" for more details.
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Performance of the study
Four methods are available for the determination of the partition coefficient (Pow) of the test item. The principle of each method is described below:
Shake flask method
Test item is partitioned in a two-phase system of n-octanol and water. After phase separation, the concentration of the test item in both phases is determined by a suitable analytical method. The shake flask method can be used for test item with a log Pow value in the range of-2 to 4.
HPLC method
A solution of the test item is injected onto a reversed-phase UPLC column. The log Pow value is calculated from the retention time of the test item. The HPLC method covers log Pow values in the range of 0 to at least 6.
Estimation method
The solubility of the test item in n-octanol and in water is determined. The quotient of the n-octanol solubility and the water solubility is an estimation of the Pow. The estimation method can be applied if the shake flask method and HPLC method are not applicable.
Calculation method
The calculation method is based on the theoretical fragmentation of the molecule into suitable sub-structures for which reliable log Pow increments are known. The log Pow is obtained by summing the fragment values and the correction terms for intramolecular interactions. Lists of fragment constants and correction terms are available.
The test item was a reaction mass and was considered a complex substance. Therefore, the partition coefficient was investigated with the HPLC method using buffer at pH 7. Obtained chromatograms, however, were not meaningful and lacked repeatability. Tests were most probably hampered by insufficient solubility of the test item in buffer pH 7. The partition coefficient was, therefore, determined at neutral pH.
Solutions of reference substances and the test item were analysed. The capacity factor (k') ofeach compound was calculated from its retention time. The log k’ values of the referencessubstances were plotted against the known log Pow values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The coefficient of correlation (r) was calculated. The log Pow value forthe test item was calculated by substituting its mean log k’ in the calibration curve. The valueof log Pow obtained from duplicate measurements was within+/-0.1 log units.
Analytical conditions
Instrument: Acquity UPLC system (Waters, Milford, MA, USA)
Detector: Acquity UPLC TUV detector (Waters)
Column: Acquity UPLC HSS T3, 100 mm x2.1 mm i.d., dp = 1.8 μm (Waters)
Column temperature: 35°C+/-1°C
Mobile phase A – methanol / B – water.
Gradient:
Time [minutes] %A %B
0 75 25
20 75 25
21 100 0
31 100 0
31.1 75 25
45 75 25
Flow: 0.4 mL/min
Injection volume: 5 μL
UV detection: 210 nm
Preparation of the solutions
Solution of the unretained compound
A 5.0 g/L stock solution of formamide (99.2%, [75-12-7], Alfa Aesar GmbH & Co Kg, Karlsruhe, Germany) in methanol was used. The stock solution was diluted to obtain an end solution of 75/25 (v/v) methanol/water.
The formamide blank solution was 75/25 (v/v) methanol/water.
Reference substance solutions
Stock solutions of the reference substances at concentrations of approximately 1 g/L in methanol were used. The stock solutions were diluted to obtain an end solution of 75/25 (v/v) methanol/water.
The blank solution for the mixture of reference substances was 75/25 (v/v) methanol/water.
Test solution
A 1000 mg/L stock solution of the test item was prepared in methanol. The stock solution was diluted to obtain an end solution of 75/25 (v/v) methanol/water. The final concentration of the test item solution was 10.0 mg/L.
The test item blank solution was 75/25 (v/v) methanol/water
Reference substance solution with log Pow > 6.5
A stock solution of benzo[ghi]perylene at a concentration of approximately 1 g/L in DMF was used. The stock solution was diluted to obtain an end solution of 75/25 (v/v) DMF/water.
The blank solution for the mixture of reference substances was 75/25 (v/v) DMF/water.
Injections
The reference substance and test item solutions were injected in duplicate. Blank solutions
were analysed by single injection.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- Temp.:
- 35.1 °C
- pH:
- 7
- Details on results:
- The equation of the regression line was: log k’ = 0.317´log Pow– 0.764 (r = 0.995, n = 14).
- Conclusions:
- The HPLC method was applied for the determination of the partition coefficient of Hepteen Base® at neutral pH.
log Pow : > 7.2
Pow: > 1.6 x 10 ^7 - Executive summary:
The HPLC method was applied for the determination of the partition coefficient (Pow) of Hepteen Base®.
The Powand log Powvalues of the test item at neutral pH were:
Pow
log Pow
Area
%Test item – peak 1
< 1.3´101
< 1.1
12
Test item – peak 2
3.2´106
6.5
14
Test item – peak 3
> 1.6´107
> 7.2
7.0
Test item – peak 4
> 1.6´107
> 7.2
10
Test item – peak 5
> 1.6´107
> 7.2
19
Test item – peak 6
> 1.6´107
> 7.2
9.7
Test item – peak 7
> 1.6´107
> 7.2
21
Test item – peak 8
> 1.6´107
> 7.2
6.6
Reference
Powof the test item
Substance |
tr,1 |
tr,2 |
mean tr |
log Pow |
Pow |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
0.589 |
0.589 |
0.589 |
|
|
|
|
|
|
|
|
|
|
Benzylalcohol |
0.761 |
0.763 |
|
1.1 |
|
|
Toluene |
1.482 |
1.485 |
|
2.7 |
|
|
1,4-Dichlorobenzene |
1.915 |
1.919 |
|
3.4 |
|
|
Biphenyl |
2.570 |
2.578 |
|
4.0 |
|
|
Dibenzyl |
4.290 |
4.303 |
|
4.8 |
|
|
4,4’-DDT |
11.397 |
11.445 |
|
6.5 |
|
|
Benzo[ghi]perylene |
17.985 |
18.005 |
|
7.2 |
|
|
|
|
|
|
|
|
|
Test item – peak 1 |
0.728 |
0.728 |
0.728 |
< 1.1 |
< 1.3´101 |
12 |
Test item – peak 2 |
12.332 |
12.285 |
12.309 |
6.5 |
3.2´106 |
14 |
Test item – peak 3 |
22.782 |
22.782 |
22.782 |
> 7.2 |
> 1.6´107 |
7.0 |
Test item – peak 4 |
22.854 |
22.853 |
22.854 |
> 7.2 |
> 1.6´107 |
10 |
Test item – peak 5 |
22.978 |
22.978 |
22.978 |
> 7.2 |
> 1.6´107 |
19 |
Test item – peak 6 |
23.197 |
23.197 |
23.197 |
> 7.2 |
> 1.6´107 |
9.7 |
Test item – peak 7 |
25.456 |
25.454 |
25.455 |
> 7.2 |
> 1.6´107 |
21 |
Test item – peak 8 |
29.963 |
29.958 |
29.961 |
> 7.2 |
> 1.6´107 |
6.6 |
|
|
|
|
|
|
|
Description of key information
Partition coefficient for Hepteen Base ® was determined to be:
log Pow : > 7.2
Pow: > 1.6 x 10^7
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.2
- at the temperature of:
- 35.1 °C
Additional information
A study using UPLC was conduced to determine the partition coefficient of Hepteen Base®. The experiment was conducted in accordance with the following guidelines in a GLP accredited laboratory.
European Community (EC), EC no. 2016/266, Part A: Methods for the Determination of Physico-Chemical Properties, Guideline A.24: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", Official Journal of the
European Union no. L54, March 1, 2016.
Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.
United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.
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.
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