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EC number: 904-797-4 | CAS number: -
- 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:
- 2017-07-10 - 2018-03-07
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- The department of health of the government of the united kingdom
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Identification: m- & o-terphenyl rxn mass
Appearance/Physical state: a cream colored solid block
Storage conditions: approximately 4 °C, in the dark, under nitrogen - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.84
- Temp.:
- 30 °C
- pH:
- ca. 7
- Remarks on result:
- other: weighted mean of 10 "components"
- Type:
- log Pow
- Partition coefficient:
- >= 3.01 - <= 5.94
- Temp.:
- 30 °C
- pH:
- ca. 7
- Remarks on result:
- other: range for the 10 different "components"
- Details on results:
- Preliminary Estimate
The log10 Pow was calculated to be 5.52 - Conclusions:
- The partition coefficient of the test item has been determined to be in the range 1.03 x 10E3 to 8.61 x 10E5, log10 Pow 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 10E5 and 8.61 x 10E5, log10 Pow 5.46 and 5.94, respectively. The weighted mean of all detected partition coefficients is 5.84.
- Executive summary:
Partition coefficient was determined according to GLP for 10 HPLC-signals in the range of 1.03 x 103to 8.61 x 105, log10 Pow 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 105 and 8.61 x 105, log10 Pow 5.46 and 5.94, respectively. The weighted mean of all detected partition coefficients is 5.84.
The determination was performed using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Preliminary Estimate
The log10 POW was calculated to be 5.52.
Definitive Test
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.334 |
1.337 |
1.336 |
Standard | Retention Time (mins) |
Capacity Factor (k') |
Log10 k' |
Log10POW |
|||
Inj 1 |
Inj 2 |
Mean |
|||||
2-Butanone |
1.465 |
1.463 |
1.464 |
9.6 x 10-2 |
-1.02 |
0.3 |
|
Benzene |
1.972 |
1.972 |
1.972 |
0.477 |
-0.322 |
2.1 |
|
Toluene |
2.331 |
2.329 |
2.330 |
0.745 |
-0.128 |
2.7 |
|
Naphthalene |
2.673 |
2.671 |
2.672 |
1.001 |
3.94 x 10-4 |
3.6 |
|
Phenanthrene |
4.143 |
4.134 |
4.134 |
2.095 |
0.321 |
4.5 |
|
DDT |
10.825 |
10.827 |
10.826 |
7.106 |
0.852 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Peak | Injection | Retention Time (mins) | Capacity Factor (k') | Log10k' | Log10POW | Mean | POW |
1 | 1 | 2.331 | 0.746 | -0.127 | 3.02 | 3.01 | 1.03 x 103 |
2 | 2.329 | 0.744 | -0.129 | 3.01 | |||
2 | 1 | 3.440 | 1.576 | 0.198 | 4.12 | 4.12 | 1.33 x 104 |
2 | 3.438 | 1.574 | 0.197 | 4.12 | |||
3 | 1 | 4.139 | 2.099 | 0.322 | 4.55 | 4.55 | 3.52 x 104 |
2 | 4.134 | 2.095 | 0.321 | 4.55 | |||
4 | 1 | 4.420 | 2.310 | 0.364 | 4.69 | 4.69 | 4.88 x 104 |
2 | 4.415 | 2.306 | 0.363 | 4.69 | |||
5 | 1 | 4.600 | 2.444 | 0.388 | 4.77 | 4.77 | 5.93 x 104 |
2 | 4.597 | 2.442 | 0.388 | 4.77 | |||
6 |
1 |
5.281 |
2.955 |
0.471 |
5.05 |
5.06 |
1.14 x 105 |
2 |
5.291 |
2.962 |
0.472 |
5.06 |
|||
7 |
1 |
5.723 |
3.285 |
0.517 |
5.21 |
5.21 |
1.62 x 105 |
2 |
5.718 |
3.282 |
0.516 |
5.21 |
|||
8 |
1 |
6.007 |
3.498 |
0.544 |
5.30 |
5.30 |
2.01 x 105 |
2 |
6.004 |
3.496 |
0.544 |
5.30 |
|||
9 |
1 |
6.519 |
3.881 |
0.589 |
5.46 |
5.46 |
2.87 x 105 |
2 |
6.514 |
3.877 |
0.589 |
5.46 |
|||
10 |
1 |
8.491 |
5.358 |
0.729 |
5.94 |
5.94 |
8.61 x 105 |
2 |
8.486 |
5.354 |
0.729 |
5.94 |
Overall partition coefficient range: 1.03 x 103 to 8.61 x 105
Overall log10 POW range: 3.01 to 5.94
Percentage area normalization data for the test item sample solution injections is shown in the following table:
Peak Number |
Percentage Area Normalization (%) |
||
Injection 1 |
injection 2 |
Mean |
|
1 |
0.03 |
0.03 |
0.03 |
2 |
0.62 |
0.64 |
0.63 |
3 |
3.05 |
3.05 |
3.05 |
4 |
0.22 |
0.21 |
0.22 |
5 |
0.37 |
0.38 |
0.38 |
6 |
0.02 |
0.01 |
0.02 |
7 |
0.07 |
0.07 |
0.07 |
8 |
1.25 |
1.25 |
1.25 |
9 |
21.75 |
21.78 |
21.77 |
10 |
72.62 |
72.57 |
72.60 |
Discussion
In the absence of any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was required in order to ensure that the test item was analyzed in an unionized, molecular form. Therefore the determination was performed at an approximately neutral pH.
Conclusion
The partition coefficient of the test item has been determined to be in the range 1.03 x 103 to 8.61 x 105, log10 POW 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 105 and 8.61 x 105, log10 POW 5.46 and 5.94, respectively.
The weighted mean of all detected partition coefficients is 5.84.
Description of key information
Partition coefficient was determined according to GLP for 10 HPLC-signals in the range of 1.03 x 103 to 8.61 x 105, log10 Pow 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 105 and 8.61 x 105, log10 Pow 5.46 and 5.94, respectively. The weighted mean of all detected partition coefficients is 5.84.
The determination was performed using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.84
- at the temperature of:
- 30 °C
Additional information
The Log KOW value chosen as key value for chemical safety assessment is a weighted mean of all determined partition coefficients.
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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