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EC number: 947-623-2 | 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:
- other: experimental result obtained on one of the two main constituents of the reaction mass of 2,4,6-tris(1-phenylethyl)phenol and Bis(1-phenylethyl) phenol
- Adequacy of study:
- key study
- Study period:
- From 30/03/2007 (study initiation) to 17/08/2007 (date of the test report)
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study compliant with OECD guideline and the GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: LC-MS/MS for the aqueous phase
- Type:
- log Pow
- Partition coefficient:
- 6.24
- Temp.:
- 25 °C
- pH:
- 6
- Details on results:
- Calculation of the log Pow:
The weighted mean value of logKow has been calculated.
Temperatures :
The measured temperatures showed that they were maintained constant during the test with a variation of less than 1°C.
pH :
The measured pH showed that it was maintained constant during the test at 6.05.
Validity criteria:
The logarithm of the n-octanol / water concentration ratio plotted versus time of at least 4 sampling times lead to a plateau in the plot. Therefore, the validity criterion was fulfilled. - Conclusions:
- The logPow weighted mean of the Distyrenated phenol was determined to be 6.24 at 25°C and pH6. Based on this logPow value, this substance is considered to have a potential for bioaccumulation.
- Executive summary:
The partition coefficient (logPow) of Distyrenated phenol was determined using the slow stirring method according to the OECD TG 123 and the GLP.
The test was conducted with a concentration of 20 g/L in the n-Octanol layer. As aqueous phase a buffer solution of pH 6 was used leading to undissociated form of the test item. Three run have been performed at 25°C and for 387 hours. Five samples which demonstrated equilibrium were analysed via LC-MS/MS in aqueous phase and n-octanol phase using external standards.
The logPow weighted mean was determined to be 6.24.
- Endpoint:
- partition coefficient
- Type of information:
- other: experimental result obtained on one of the main constituents
- Adequacy of study:
- key study
- Study period:
- 11.01.2018
- 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)
- Version / remarks:
- 2004
- 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.
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A.24 (Partition Coefficient)
- Principles of method if other than guideline:
- DEVIATION FROM THE GUIDELINE:
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
- Specific details on test material used for the study:
- The test item is a mixture containing:
30.7% 2-(1-phenylethyl)phenol
67.5% 4-(1-phenylethyl)phenol - 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
- Type:
- log Pow
- Partition coefficient:
- 2.99
- Temp.:
- 23.6 °C
- Remarks on result:
- other: for the first signal (4-phenylethylphenol)
- 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 item 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.
Thet test item 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 referene 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 item 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 critera vere 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.
- Endpoint:
- partition coefficient
- Type of information:
- other: experimental result obtained on one of the two main constituents of the reaction mass of 2,4,6-tris(1-phenylethyl)phenol and Bis(1-phenylethyl) phenol
- Adequacy of study:
- key study
- Study period:
- From 29/11/2007 (study initiation) to 26/02/2008 (date of the test report)
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study compliant with OECD guideline and the GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- other: LC-MS/MS for the aqueous phase
- Type:
- log Pow
- Partition coefficient:
- 7.77
- Temp.:
- 25 °C
- pH:
- 6
- Details on results:
- Calculation of the log Pow:
The weighted mean value of logKow has been calculated.
Temperatures :
The measured temperatures showed that they were maintained constant during the test with a variation of less than 0.5°C.
pH :
The measured pH showed that it was maintained constant during the test with a variation of less than 0.1.
Validity criteria:
The logarithm of the n-octanol / water concentration ratio plotted versus time of at least 4 sampling times lead to a plateau in the plot. Therefore, the validity criterion was fulfilled. - Conclusions:
- The logPow weighted mean of the tristyrenated phenol was determined to be 7.7 at 25°C and pH6. Based on this logPow value, this substance is considered to have a potential for bioaccumulation.
- Executive summary:
The partition coefficient (logPow) of Tristyrenated phenol was determined using the slow stirring method according to the OECD TG 123 and the GLP.
The test was conducted with a concentration of 10 g/L in the n-Octanol layer. As aqueous phase a buffer solution of pH 6 was used leading to undissociated form of the test item. Three run have been performed at 25°C and for 92 hours. Six samples which demonstrated equilibrium were analysed via LC-MS/MS (aqueous phase) and HPLC-DAD (n-octanol phase) using external standards.
The logPow weighted mean was determined to be 7.77.
Referenceopen allclose all
Measured Concentrations of Distyrylphenol and logPow:
Measured concentration | ||||||
No | Test duration (h) | in n-octanol phase (µg/L) | in aqueous phase (µg/L) | logPow | ||
1 | 337 | 1.74 x 10E7 | 9.33 | 6.27 | ||
355 | 1.70 x 10E7 | 6.95 | 6.39 | |||
362 | 2.32 x 10E7 | 8.59 | 6.43 | |||
380 | 1.93 x 10E7 | 11.6 | 6.22 | |||
386 | 1.91 x 10E7 | 13.4 | 6.16 | |||
Mean | 6.29 | |||||
SD | 0.102 | |||||
CV | 1.62 | |||||
2 | 337 | 1.71 x 10E7 | 10.2 | 6.23 | ||
356 | 1.76 x 10E7 | 8.88 | 6.30 | |||
362 | 1.76 x 10E7 | 9.66 | 6.26 | |||
380 | 2.03 x 10E7 | 13.2 | 6.19 | |||
387 | 1.53 x 10E7 | 13 | 6.07 | |||
Mean | 6.21 | |||||
SD | 0.0787 | |||||
CV | 1.27 | |||||
3 | 337 | 1.75 x 10E7 | 12.1 | 6.16 | ||
356 | 1.89 x 10E7 | 8.45 | 6.35 | |||
362 | 1.93 x 10E7 | 7.90 | 6.39 | |||
380 | 1.97 x 10E7 | 11.7 | 6.23 | |||
387 | 1.88 x 10E7 | 14.8 | 6.10 | |||
Mean | 6.25 | |||||
SD | 0.11 | |||||
CV | 1.76 | |||||
LogPow weighted mean : 6.24 | SD : 0.0170 | CV : 0.272 |
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
Measured Concentrations of Tristyrylphenol, logPow and Mass Balance:
Measured concentration | MB | |||||
No | Test duration (h) | in n-octanol phase (µg/L) | in aqueous phase (µg/L) | Total Mass (mg) | logPow | RR (%) |
1 | 28 | 1.16 x 10E7 | 0.147 | 580 | 7.90 | 101 |
45 | 1.15 x 10E7 | 0.179 | 573 | 7.81 | 100 | |
53 | 1.15 x 10E7 | 0.233 | 573 | 7.69 | 100 | |
68 | 1.15 x 10E7 | 0.226 | 569 | 7.71 | 100 | |
76 | 1.14 x 10E7 | 0.259 | 563 | 7.64 | 99 | |
92 | 1.14 x 10E7 | 0.248 | 565 | 7.66 | 99.4 | |
Mean | 7.74 | 100 | ||||
SD | 0.0914 | 0.619 | ||||
CV | 1.18 | 0.619 | ||||
2 | 28 | 1.15 x 10E7 | 0.185 | 573 | 7.79 | 100 |
45 | 1.15 x 10E7 | 0.183 | 574 | 7.80 | 100 | |
53 | 1.15 x 10E7 | 0.192 | 573 | 7.78 | 100 | |
68 | 1.15 x 10E7 | 0.158 | 573 | 7.86 | 101 | |
76 | 1.14 x 10E7 | 0.185 | 567 | 7.79 | 100 | |
92 | 1.15 x 10E7 | 0.218 | 570 | 7.72 | 100 | |
Mean | 7.79 | 100 | ||||
SD | 0.0408 | 0.373 | ||||
CV | 0.524 | 0.373 | ||||
3 | 28 | 1.12 x 10E7 | 0.222 | 561 | 7.70 | 97.7 |
45 | 1.13 x 10E7 | 0.176 | 563 | 7.81 | 98.3 | |
53 | 1.14 x 10E7 | 0.161 | 570 | 7.85 | 100 | |
68 | 1.13 x 10E7 | 0.213 | 560 | 7.73 | 98.2 | |
76 | 1.16 x 10E7 | 0.230 | 573 | 7.70 | 101 | |
92 | 1.15 x 10E7 | 0.250 | 569 | 7.66 | 100 | |
Mean | 7.74 | 99.2 | ||||
SD | 0.0667 | 1.20 | ||||
CV | 0.862 | 1.21 | ||||
LogPow weighted mean | 7.77 | SD | 0.0108 | CV | 0.139 |
Description of key information
TSP: Log Kow = 7.77 at 25°C and pH 6 (NOACK, 2008) (OECD TG 123, GLP, slow stirring method, test concentration of 10 g/L in the n-Octanol layer, undissociated form, analysis by LC-MS/MS for aqueous phase and HPLC-DAD for n-octanol phase).
DSP: Log Kow = 6.24 at 25°C and pH 6 (NOACK 2007) (OECD TG 123, GLP, slow stirring method, test concentration of 20 g/L in the n-Octanol layer, undissociated form, analysis by LC-MS/MS).
MSP: 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
Additional information
TSP/DSP: No study are available on the reaction mass of 2,4,6 -tris(1 -phenylethyl)phenol and Bis(1 -phenylethyl)phenol for this endpoint.
The two reliable studies available for the two main components (i.e. Tristyrenated phenol and Distyrenated phenol) were selected as key studies.
In the first study (NOACK, 2008), three run have been performed at 25°C and for 92 hours. The six samples analysed demonstrated equilibrium.
In the second study (NOACK, 2007), three run have been performed at 25°C and for 387 hours. The five samples analysed demonstrated equilibrium.
MSP: 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.
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