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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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EC number: - | 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted, well-documented calculation method
- Justification for type of information:
- 1. SOFTWARE
US EPA (2012 ). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
Model KOWWIN, version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc(c(ccc1)C(c(cccc2)c2)C)c1 (ECHA"s Reference Substance SMILES notation "CC(c1ccccc1)c2ccccc2O" results in the same structure)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: yes, log Kow
- Unambiguous algorithm: yes
- Defined domain of applicability: see under Attached justification
5. APPLICABILITY DOMAIN
- Descriptor domain: specified by molecular fragments
- Similarity with analogues in the training set: yes
- Other considerations: for more detailed information see under Attached justification
6. ADEQUACY OF THE RESULT
Result of the prediction is used as information for the mono-substitued constituents of the registration substance phenol, styrenated and as weight of evidence information on the log Kow of the substance. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version: US EPA (2012 ). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
- Model(s) used: Model KOWWIN, version 1.68
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 2-(1-Phenylethyl)phenol; Phenol, 2-(1-phenylethyl)
- Type:
- log Pow
- Partition coefficient:
- 3.67
- Remarks on result:
- other: value calculated
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Accepted, well-documented calculation method
- Justification for type of information:
- 1. SOFTWARE
US EPA (2012 ). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
Model KOWWIN, version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc(c(cc(c1)C(c(cccc2)c2)C)C(c(cccc3)c3)C)c1 (ECHA"s Reference Substance SMILES notation "CC(c1ccccc1)c2ccc(O)c(c2)C(C)c3ccccc3" results in the same structure)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: yes, log Kow
- Unambiguous algorithm: yes
- Defined domain of applicability: see under Attached justification
5. APPLICABILITY DOMAIN
- Descriptor domain: specified by molecular fragments
- Similarity with analogues in the training set: yes
- Other considerations: for more detailed information see under Attached justification
6. ADEQUACY OF THE RESULT
Result of the prediction is used as information for the di-substitued constituents of the registration substance phenol, styrenated and as weight of evidence information on the log Kow of the substance. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version: US EPA (2012 ). Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
- Model(s) used: Model KOWWIN, version 1.68
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 2,4-Bis(1-phenylethyl)phenol; Phenol, 2,4-bis(1-phenylethyl)-
- Type:
- log Pow
- Partition coefficient:
- 5.83
- Remarks on result:
- other: calculated value
Referenceopen allclose all
Description of key information
For phenol, styrenated, no measured value for (log) Kow could be located. For the two components, mono(1-phenylethyl)phenol (MSP) and 2,4-bis(1-phenylethyl)phenol (DSP), measured and estimated log Kow values are available (MSP 3.03 and 3.67, respectively; DSP 6.24 and 5.83, respectively).
Taking into account the log Kow value of the supporting substance cumylphenol (3.8) and the measured and estimated values of MSP and DSP, the log Kow value for the chemical safety assessment of phenol, styrenated is selected slightly above the measured value of mono(1-phenylethyl)phenol.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.67
- at the temperature of:
- 20 °C
Additional information
For phenol, styrenated, no measured value for (log) Kow could be located. For the two main components of the substance, mono(1-phenylethyl)phenol (monostyrenated phenol, MSP, ca. 63 %) and 2,4-bis(1-phenylethyl)phenol (distyrenated phenol, DSP, ca. 31 %), log Kow values were estimated by calculation using the modelling program US EPA EPI Suite v.4.11, program component KOWWIN Program (v1.68). The calculated log Kow values are 3.67 and 5.83, respectively.
In a recent study according to OECD TG 117 (HPLC method) with an isomeric mixture of (1-phenylethyl)phenol (30.7 % of the 2-isomer (2-MSP) and 67.5 % of the 4 -isomer (4-MSP), log Kow values of 3.13 and 2.99 were determined resulting in a weighted average for the log Kow of 3.03.
For bis(1-phenylethyl)phenol (DSP), a measured log Kow value of 6.24 is reported.
For the (supporting) substance cumylphenol (monomethylstyrenated phenol), which is closely related to mono(1-phenylethyl)phenol (monostyrenated phenol), an experimental log Kow value of 3.8 has been determined. Estimated and measured log Kow values for both of the monosubstituted phenols (styrenated and methylstyrenated) are in good agreement.
Use of cumylphenol as supporting substance for phenol, styrenated is justified, as this substance is very similar to the monostyrenated components of phenol, styrenated (61 % of phenol, styrenated). Both substances differ only in one methyl group that in case of cumylphenol is additionally positioned at the C-atom bridging the two benzene rings. This is only a minor difference in chemical structure with regard to the entire molecule. Effects on physical and chemical properties will only be minor. Behaviour in the environment, ecotoxicological and toxicological properties are expected to be very similar.
As monostyrenated phenols contribute ca. 60 % to the total of phenol, styrenated (ca. two-thirds), the log Kow (3.67) value estimated by QSAR is used for the whole of the substance for further consideration in the chemical safety assessment. This value is higher than the experimental log Koc of the monostyrenated phenols, but it is used to account for the higher log Kow values of the other constituents of phenol, styrenated. Additional reasons are that PNECs calculated with the equilibrium partitioning method are lower when using lower log Kow values for input (or Koc values derived from lower log Kow values).
For cases in the assessment process when adsorption will be of importance, the higher log Kow values of distyrenated phenol will be accounted for.
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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