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EC number: 851-742-4 | CAS number: 464207-51-0
- 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:
- 2012-11-22 to 2013-01-28
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The test substance composition is adequately characterised with its purity. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- (March 23, 2006)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Inspected on 14 September 2010 / Signed on 07 February 2011
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.522
- Temp.:
- 25 °C
- pH:
- >= 6 - <= 8.3
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The partition coefficient (log Pow) of the test substance was measured under GLP according OECD 123 guideline, slow-stirring method.
A preliminary assay was conducted with a single vessel, to determine the equilibration time, which was reached from 24 hours. In the main test, three vessels were prepared, and five samples were taken in each phase after equilibration at 25°C, between 66 and 116 hours. The concentrations were measured in each phase with LC-MS/MS fully validated analysis method.
The overall average log Kow was calculated, weighted for the variance, to 5.52.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2010-01-11 to 2010-01-20
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method, and under GLP. No deviation affected the quality of the study. The test substance composition is adequately characterised with its purity. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13thApril 2004
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- Council Regulation (EC) No 440/2008 dated 30 May 2008
- Deviations:
- yes
- Remarks:
- log Kow value for reference substance DDT
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Inspected on 04th and 05th May 2009 / Signed on 1st September 2009
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage condition of test material: Refrigerator (between 0 and 10°C under nitrogen)
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 6.32
- Temp.:
- 30 °C
- pH:
- 6
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.16
- Remarks on result:
- other: recalculated
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.
The system was calibrated with 6 reference substances, between logKow 3.7 and 6.5, and the result for the sample was interpolated from the linear regression.
The partition coefficient (log Kow) of the test substance has been determined to be 6.16 (at 30°C and pH6).
Referenceopen allclose all
Equilibrium test
Equilibration time (h) | log Pow |
24.00 | 5.597 |
29.50 | 5.568 |
46.17 | 5.560 |
52.25 | 5.543 |
70.00 | 5.552 |
The mean log Pow determined during the equilibrium test was 5.564 with a RSD of 0.37%. The slope was not significantly different from 0, indicating that equilibrium was already reached after 24 hours.
Main tests
Measured log Pow | |||
Sampling time (h) | Vessel 1 | Vessel 2 | Vessel 3 |
66.58 | 5.525 | 5.509 | 5.510 |
73.25 | 5.550 | 5.522 | 5.513 |
90.50 | 5.560 | 5.521 | 5.545 |
96.58 | 5.543 | 5.530 | 5.515 |
116.3 | 5.519 | 5.499 | 5.497 |
Statistical values | |||
Mean log Pow | 5.5393 | 5.5161 | 5.5159 |
Variance | 0.00029 | 0.000153 | 0.000309 |
SD | 0.0171 | 0.0124 | 0.0176 |
RSD (%) | 0.31 | 0.22 | 0.32 |
The state of equilibrium was also checked.
The weighted average log Pow was calculated to be 5.522, with a weighted standard error of 0.019.
Preliminary estimate
A preliminary assessment of the partition coefficient was made based on the KowWin calculation method (Epiwin v3.10, Copyright©, 1990-2000, Microsoft Corp William Meylan) using the structure of the test material.
Approximate Pow : 5.62x105
Log10 Pow estimate: 5.75
Definitive test
Calibration
The retention times, capacity factors (k) and log10 Pow values for the reference standards are shown in the table below:
RT1 (min) | RT2 (min) | RT3 (min) | RT4 (min) | RT5 (min) | mean RT (min) | STD | CV % | K | log K | log Pow | |
T0 (Dead time) | 3.62 | 3.62 | 3.62 | 3.60 | 3.62 | 3.62 | 0.01 | 0.25% | 0.00 | - | - |
Isopropylbenzene | 9.31 | 9.30 | 9.30 | 9.29 | 9.30 | 9.30 | 0.01 | 0.08% | 1.57 | 0.196 | 3.70 |
Biphenyl | 9.97 | 9.97 | 9.97 | 9.96 | 9.98 | 9.97 | 0.01 | 0.07% | 1.76 | 0.245 | 4.00 |
n-Buthylbenzene | 12.33 | 12.33 | 12.32 | 12.31 | 12.33 | 12.32 | 0.01 | 0.07% | 2.41 | 0.382 | 4.50 |
2,6-diphenylpyridine | 13.30 | 13.31 | 13.30 | 13.28 | 13.31 | 13.30 | 0.01 | 0.09% | 2.68 | 0.428 | 4.90 |
Triphenylamine | 18.08 | 18.08 | 18.08 | 18.06 | 18.10 | 18.08 | 0.01 | 0.08% | 4.00 | 0.602 | 5.70 |
DDT | 19.79 | 19.81 | 19.79 | 19.79 | 19.81 | 19.80 | 0.01 | 0.06% | 4.48 | 0.651 | 6.50 |
RT = Retention time
Mean RT = Mean retention time
STD = standard deviation
CV = coefficient of variation
Correlation (r) = 0.9831
Slope = 5.6707
Intercept = 2.5171
Partition coefficient of sample
The retention times, capacity factors (k) and log10 Pow values determined for the sample are shown below:
RT1 (min) | RT2 (min) | RT3 (min) | RT4 (min) | RT5 (min) | mean RT (min) | STD | CV % | K | log K | log Pow | |
T0 (Dead time) | 3.62 | 3.60 | 3.62 | 3.62 | 3.60 | 3.61 | 0.01 | 0.30% | 0.000 | - | |
Sample | 20.52 | 20.50 | 20.48 | 20.54 | 20.52 | 20.51 | 0.02 | 0.11% | 4.679 | 0.670 | 6.32 |
The partition coefficient was calculated using the following equation:
Log10 Pow = slope x Log10 K + intercept
Mean log10 Pow : 6.32
Partition coefficient: 2.09x106
Description of key information
Potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.52
- at the temperature of:
- 25 °C
Additional information
Two fully reliable studies, conducted according to recognized OECD/EC methods and under GLP, are available. Both could be considered as a key studies, however the first one (Firmenich 2010) was performed with the HPLC method, based on comparative elution versus standards, and the second one (Fraunhofer 2013) was performed with the slow-stirring method, which is considered more accurate as based on actual phase partitioning and analysis. Therefore the slow-stirring result is prefered and retained as key data, rather than the mean value.
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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