Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 262-975-0 | CAS number: 61788-44-1
- 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:
- other: experimental result obtained on one of the main constituents
- Adequacy of study:
- key study
- 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:
- Due to technical reasons standards were injected separately instead of simultaneously. This had no influence on the quality or the scientific integrity of the study
- Guideline:
- other: EU Method A.24 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- due to technical reasons standards were injected separately instead of simultaneously. This had no influence on the quality or the scientific integrity of the study
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.03
- Temp.:
- 23.6 °C
- Remarks on result:
- other: weighted average mean value
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.99
- Temp.:
- 23.6 °C
- Remarks on result:
- other: for the first signal (4-phenylethylphenol)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.13
- Temp.:
- 23.6 °C
- Remarks on result:
- other: for the second signal (2-phenylethylphenol)
- Details on results:
- - Temperature: mean temperature during experimental phase was within the range of 20 - 25°C +/- 1°C during the study; min.: 23.4; max. 23.7°C.
- Signal-to-noise ratio: for the void time marker, reference items and test item > 3
- Determination of void time (t0): mean after threefold injection of 10 mg/L NaNO3, t0 = 0.750 (min) - Conclusions:
- The partition coefficient log Pow of the test chemical was determined at 23.6°C.
4-Phenylethyl phenol was found to have a log Kow of 2.99.
2-Phenylethyl phenol was found to have a log Kow of 3.13. - Executive summary:
The test was performed to determine the partition coefficient (n-octanol / water) of the test item according to OECD TG 117 and EU Method A.24 and in compliance to GLP. The test chemical contains 30.7% of 2-phenylethyl phenol and 67.5% of 4-phenylethyl phenol. The test was performed with a concentration of approx. 20 mg/L test item in 65% methanol: 35% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using seven reference items with known log Pow values. The reference items were measured twice, once before and once after the measurement of the test item. The void time of the HPLC system was determined with sodium nitrate. For each of the two test chemical signals, two individual log Pow values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log Pow values. The mean column temperature was determined to be 23.6°C during the study. The identity of the two test item signals was based on the respective peak area and composition as specified. All validity criteria were fulfilled. The partition coefficient log Pow of the test item was determined at 23.6°C to be 2.99 for the first signal (4-phenylethylphenol) and 3.13 for the second signal (2-phenylethylphenol). The weighted average mean value is 3.03. both calibrations.
Reference
Calculation of the weighted average mean value
log Pow | Area (%) | |||
1 st Calibration | 2nd Calibration | Mean | ||
Signal 1: 4-(1 -phenylethyl) phenol |
3.00 ± 0.05 2.87 to 3.14 (95% CI) |
2.98 ± 0.05 2.84 to 3.12 (95% CI) |
2.99 | 73.0 |
Signal 2: 2-(1 -phenylethyl) phenol |
3.14 ± 0.05 3.00 to 3.27 (95% CI) |
3.12 ± 0.05 2.98 to 3.26 (95% CI) |
3.13 | 27.0 |
Weighted Mean | 3.03 |
Calibration data of the reference items
Reference item | log Pow | 1st Calibration | 2nd Calibration | ||||
tR1 (min) | k | log k | tR2 (min) | k | log k | ||
Benzonitrile | 1.6 | 1.851 | 1.470 | 0.167 | 1.885 | 1.510 | 0.180 |
Nitrobenzene | 1.9 | 2.682 | 2.580 | 0.411 | 2.735 | 2.650 | 0.423 |
Toluene | 2.7 | 6.042 | 7.060 | 0.849 | 6.199 | 7.270 | 0.861 |
Ethylbenzene | 3.2 | 9.489 | 11.700 | 1.070 | 9.742 | 12.000 | 1.080 |
Thymol1 | 3.3 | ||||||
Isopropylbenzene | 3.7 | 14.224 | 18.000 | 1.250 | 14.501 | 18.300 | 1.260 |
Biphenyl | 4.0 | 17.645 | 22.500 | 1.350 | 17.903 | 22.900 | 1.360 |
1,2,4-Trichlorobenzene | 4.2 | 20.333 | 26.100 | 1.420 | 20.496 | 26.300 | 1.420 |
tR1: Retention time 1st injection
tR2: Retention time 2nd injection
k: Capacity factor reference item
log Pow: Common logarithm of the Partition Coefficient (n-octanol / water)
1: determined to be an outlier via F-test for both calibrations
Description of key information
The n-octanol/water partition coefficient (log Kow) of 4-monostyryl phenol (4-MSP) and 2-monostyryl phenol (2-MSP) was determined by means of the HPLC method in accordance with OECD Guidance 117 and EU method A.24.This method was found appropriate and adequate notwithstanding the fact that 4-MSP was found to be to a certain extent surface active.
The used test material consisted of a mixture containing 30.7% 2-MSP and 67.5% 4-MSP. The HPLC analysis used a C18 column with diode array detection. Under the selected HPLC conditions, the test material provided two non-overlapping signals, which allowed for the determination of an individual Log Kow value for both isomers. 4 MSP was found to have a log Kow of 2.99, and the Log Kow of 2-MSP was found to be 3.13.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.03
- at the temperature of:
- 23.6 °C
Additional information
Two mono-styrenated phenol isomers are present in the registered substance: 2-monostyryl phenol (2 MSP) and 4-monostyryl phenol (4 MSP). For the purpose of the PBT and exposure assessments, it is critical to obtain individual octanol-water partition coefficients for these isomers. For this purpose, the HPLC method (OECD 117) is the most appropriate choice. The different stereo-isomers are separated during the chromatography, which will allow for the determination of individual log Kow values for both constituents.
However, according to OECD guideline 117, the HPLC method is not applicable to surface active agents, while the surface tension test performed on 4-MSP indicated that 4-MSP has some surface active potential. It has nevertheless to be taken into account that the surface tension value of 4 MSP – even though being below the 60 mN/m threshold – still is quite high as compared to that of “true surfactants”. The surface activity of 2-MSP is expected to be even less. It is therefore deemed unlikely that 4-MSP and 2-MSP will behave as true surface active substances.
Hence it is anticipated that the advantage of obtaining individual log Kow values outweighs the risk of technical problems in the HPLC test due to surface activity of the substances. This is further substantiated by the fact that thymol – one of the reference substances used in the HPLC method – has a number of structural characteristics in common with MSP: one hydroxyl group as the only hydrophilic group, and a carbon-substituted benzene ring as the hydrophobic moiety.
The applicability of the HPLC method for the determination of the log Kow value for 2-MSP and 4 MSP is confirmed post factum as the chromatogram of the test item run shows sharp peaks that are adequately separated.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.