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EC number: 216-036-7 | CAS number: 1478-61-1
- 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:
- 10 August 2017 - 01 December 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study was conducted in accordance with international guidelines and in accordance with GLP. All guideline validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Regulation (EC) 440/2008 of 30 May 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 23 November 2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: N/A - Partition coefficient determined by HPLC method.
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.79
- Temp.:
- 20 °C
- pH:
- 6.88
- Remarks on result:
- other: Mean Value
- Remarks:
- Two measurements were made under identical conditions, using the same set of reference items that fall within a range of ± 0.1 log units. Therefore the quality criteria outlined in OECD 117 have been fulfilled.
- Conclusions:
- The test item was determined to have a mean partition coefficient (Log Pow) of 2.79 at a mean temperature of 20 ± 1.0 °C.
- Executive summary:
EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method. The procedure employed was designed to be compatible with Method A.8., partition coefficient, of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Analysis was performed using a solid phase of long hydrocarbon chains chemically bound onto silica (Luna 5µ C18(2) 100A; 250 x 3.0 mm), with a mobile phase mixture of 75 % methanol and 25 % 0.01 M phosphate buffer (pH 7). A PDA detector at 220 nm was used for both the test item and reference substances. Reference items were used to determine column dead time and regression coefficients.
For the test item a mean measured partition coefficient range of log Pow = 2.79, with an absolute deviation of ≤ 0.02 log units at 20 °C ± 1 °C, at pH 6.88 was determined.
Reference
Table 7: Data Evaluation
Calculation of log k |
The corresponding logarithms of the capacity factors, log k, were calculated from the retention times and the dead time. |
Calibration Graph |
A correlation graph of log k versus log Pow was plotted. |
Sample Results |
The partition coefficient of the test item was obtained by interpolation from the calibration graph, using the calculated capacity factor |
Table 8: Retention time and log Pow of the test item (mean of two runs)
|
Retention time [min] |
Mean retention time [min] |
Mean retention time of two runs [min] |
Absolute deviation [min] |
POW |
Mean log POW |
Mean log Powof two runs |
Absolute deviation of log Pow |
Run 1, Injection 1 |
4.009 |
4.011 |
4.02 |
0.01 |
2.78 |
2.78 |
2.79 |
0.01 |
Run 1, Injection 2 |
4.006 |
2.78 |
||||||
Run 1, Injection 3 |
4.008 |
2.78 |
||||||
Run 1, Injection 4 |
4.020 |
2.79 |
||||||
Run 2, Injection 1 |
4.016 |
4.022 |
2.78 |
2.79 |
||||
Run 2, Injection 2 |
4.013 |
2.78 |
||||||
Run 2, Injection 3 |
4.029 |
2.79 |
||||||
Run 2, Injection 4 |
4.029 |
2.79 |
The requirements of OECD guideline 117 concerning the quality criteria are fulfilled (two measurements made under identical conditions and using the same set of reference items fall within a range of ± 0.1 log units).
Table 9: Calibration parameter obtained from first run
|
Slope |
x |
Intercept |
Log Pow = |
2.763635 |
log k |
+ 2.329564 |
R = |
0.9958 |
Table 10: Calibration parameter obtained from second run
|
Slope |
x |
Intercept |
Log Pow = |
2.762738 |
log k |
+ 2.328014 |
R = |
0.9958 |
Table 11: Values for determination of Pow, dead time and calibration graph obtained from 1st run
Name |
Log Pow |
RT [min] |
Mean RT [min] |
SD [min] |
log k |
Log Pow determined |
Mean log Pow |
SD log Pow |
|
Test Item |
--- |
4.009 |
4.011 |
0.006 |
0.163 |
2.78 |
2.78 |
0.010 |
|
4.006 |
0.163 |
2.78 |
|||||||
4.008 |
0.163 |
2.78 |
|||||||
4.020 |
0.165 |
2.79 |
|||||||
Thiourea |
--- |
1.630 |
1.632 |
0.002 |
--- |
--- |
--- |
|
Dead time |
1.631 |
|||||||||
1.633 |
|||||||||
1.633 |
|||||||||
Nitrobenzene |
1.9 |
2.910 |
2.914 |
0.003 |
-0.106 |
2.04 |
2.04 |
0.00 |
Reference Items |
2.913 |
-0.105 |
2.04 |
|||||||
2.916 |
-0.104 |
2.04 |
|||||||
2.916 |
-0.104 |
2.04 |
|||||||
Atrazine |
2.6 |
3.477 |
3.483 |
0.004 |
0.053 |
2.48 |
2.48 |
0.00 |
|
3.481 |
0.054 |
2.48 |
|||||||
3.486 |
0.055 |
2.48 |
|||||||
3.486 |
0.055 |
2.48 |
|||||||
Diphenylamine |
3.4 |
5.489 |
5.500 |
0.009 |
0.374 |
3.36 |
3.37 |
0.01 |
|
5.496 |
0.374 |
3.36 |
|||||||
5.508 |
0.376 |
3.37 |
|||||||
5.506 |
0.375 |
3.37 |
|||||||
Benzylbenzoate |
4.0 |
7.685 |
7.704 |
0.016 |
0.569 |
3.90 |
3.91 |
0.01 |
|
7.698 |
0.570 |
3.90 |
|||||||
7.716 |
0.571 |
3.91 |
|||||||
7.718 |
0.572 |
3.91 |
|||||||
Phenanthrene |
4.5 |
12.657 |
12.686 |
0.025 |
0.830 |
4.62 |
4.63 |
0.01 |
|
12.673 |
0.830 |
4.62 |
|||||||
12.705 |
0.832 |
4.63 |
|||||||
12.710 |
0.832 |
4.63 |
|||||||
Fluoranthene |
5.1 |
17.779 |
17.821 |
0.036 |
0.995 |
5.08 |
5.08 |
0.00 |
|
17.803 |
0.996 |
5.08 |
|||||||
17.845 |
0.997 |
5.08 |
|||||||
17.856 |
0.997 |
5.08 |
Thiourea was used for determination of the dead time; RT = retention time; SD = standard deviation
Table 12: Values for determination of Pow, dead time and calibration graph obtained from 2nd run
Name |
Log Pow |
RT [min] |
Mean RT [min] |
SD [min] |
log k |
Log Pow determined |
Mean log Pow |
SD log Pow |
|
Test Item |
--- |
4.016 |
4.022 |
0.008 |
0.164 |
2.78 |
2.79 |
0.010 |
|
4.013 |
0.163 |
2.78 |
|||||||
4.029 |
0.166 |
2.79 |
|||||||
4.029 |
0.166 |
2.79 |
|||||||
Thiourea |
--- |
1.635 |
1.634 |
0.001 |
--- |
--- |
--- |
--- |
Dead time |
1.634 |
|||||||||
1.632 |
|||||||||
1.633 |
|||||||||
Nitrobenzene |
1.9 |
2.921 |
2.919 |
0.002 |
-0.104 |
2.04 |
2.04 |
0.00 |
Reference Items |
2.921 |
-0.104 |
2.04 |
|||||||
2.917 |
-0.105 |
2.04 |
|||||||
2.918 |
-0.105 |
2.04 |
|||||||
Atrazine |
2.6 |
3.491 |
3.489 |
0.003 |
0.056 |
2.48 |
2.48 |
0.00 |
|
3.491 |
0.056 |
2.48 |
|||||||
3.486 |
0.054 |
2.48 |
|||||||
3.486 |
0.054 |
2.48 |
|||||||
Diphenylamine |
3.4 |
5.520 |
5.514 |
0.005 |
0.376 |
3.37 |
3.37 |
0.01 |
|
5.514 |
0.376 |
3.37 |
|||||||
5.509 |
0.375 |
3.36 |
|||||||
5.511 |
0.375 |
3.36 |
|||||||
Benzylbenzoate |
4.0 |
7.740 |
7.726 |
0.010 |
0.573 |
3.91 |
3.91 |
0.00 |
|
7.724 |
0.571 |
3.91 |
|||||||
7.718 |
0.571 |
3.91 |
|||||||
7.721 |
0.571 |
3.91 |
|||||||
Phenanthrene |
4.5 |
12.745 |
12.719 |
0.018 |
0.833 |
4.63 |
4.62 |
0.00 |
|
12.714 |
0.831 |
4.62 |
|||||||
12.709 |
0.831 |
4.62 |
|||||||
12.708 |
0.831 |
4.62 |
|||||||
Fluoranthene |
5.1 |
17.900 |
17.865 |
0.024 |
0.998 |
5.09 |
5.08 |
0.00 |
|
17.861 |
0.997 |
5.08 |
|||||||
17.849 |
0.997 |
5.08 |
|||||||
17.848 |
0.997 |
5.08 |
Thiourea was used for determination of the dead time; RT = retention time; SD = standard deviation
Description of key information
Partition coefficient: Log Pow = 2.79 ± 0.01 at 20.0°C ± 1.0 °C; EU Method A.8. ; C Bär (2017)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.79
- at the temperature of:
- 20 °C
Additional information
EU Method A.8. – The partition coefficient of the test item was determined using the HPLC method. The procedure employed was designed to be compatible with Method A.8., partition coefficient, of Commission Regulation (EC) No 440/2008 of 30 May 2008.
Analysis was performed using a solid phase of long hydrocarbon chains chemically bound onto silica (Luna 5µ C18(2) 100A; 250 x 3.0 mm), with a mobile phase mixture of 75 % methanol and 25 % 0.01 M phosphate buffer (pH 7). A PDA detector at 220 nm was used for both the test item and reference substances. Reference items were used to determine column dead time and regression coefficients.
For the test item a mean measured partition coefficient range of log Pow = 2.79, with an absolute deviation of ≤ 0.02 log units at 20 °C ± 1 °C, at pH 6.88 was determined.
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