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EC number: 212-611-1 | CAS number: 831-82-3
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE AND MODEL
EPI Suite version 4.11
MPBPWIN v1.43
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Methodology
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. All three use the normal boiling point to estimate VP
(1) Antoine Method: Chapter 14 of Lyman et al (1990) includes the description of the Antoine method used by MPBPWIN. It was developed for gases and liquids.
(2) Modified Grain Method: Chapter 2 of Lyman (1985) describes the modified Grain method used by MPBPWIN. This method is a modification and significant improvement of the modified Watson method. It is applicable to solids, liquids and gases.
(2) Mackay Method: Mackay derived the following equation to estimate VP (Lyman, 1985): ln P = -(4.4 + ln Tb)[1.803(Tb/T - 1) - 0.803 ln(Tb/T)] - 6.8(Tm/T - 1) where Tb is the normal boiling pt (K), T is the VP temperature (K) and Tm is the melting pt (K). The melting point term is ignored for liquids. It was derived from two chemical classes: hydrocarbons (aliphatic and aromatic) and halogenated compounds (again aliphatic and aromatic).
MPBPWIN reports the VP estimate from all three methods. It then reports a "suggested" VP. For solids, the modified Grain estimate is the suggested VP. For liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. The Mackay method is not used in the suggested VP because its application is currently limited to its derivation classes.
4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: there is no universally accepted definition of model domain. users may wish to consider :
1 - The possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds [16 – 1 238 mg/mol]
2- And/or that have more instances of a given fragment than the maximum for all training set compounds.
3- It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed.
- Similarity with analogues in the training set: the MPBPWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
5. References
Lyman, W.J. 1985. In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.
Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society, Chapter 14. - Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite version 4.11
- Model(s) used: MPBPWIN v1.43 (2000)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 mm Hg
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg
- Executive summary:
MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg (0.01 Pa)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE AND MODEL
OPERA-Model for Vapor Pressure
OPERA v1.5
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF_VaporPressure_PhenoxyPhenol-OPERA_Q17-14-0013
4. APPLICABILITY DOMAIN
See QMRF_VaporPressure_PhenoxyPhenol-OPERA_Q17-14-0013 - Guideline:
- other:
- Version / remarks:
- REACH guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: OPERA-model for Vapor Pressure
- Model(s) used: v1.5 (2016)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 mm Hg
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C.
- Executive summary:
OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C (0.0053 Pa).
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE AND MODEL
TEST Version 4.2.1
2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Vapor Pressure
- Domains : TEST uses different QSAR domains: Hierarchical method, FDS method, group contribution method and nearest neighbor method.
- Statistical validation: the prediction statistics were excellent and again the consensus method achieved the best results. The prediction results for the consensus method are
Hierarchical, R²=0.956
FDA, R²=0.946
Group contribution, R²=0.929
Nearest neighbor, R²=0.878
Consensus, R²= 0.954
- Domain of applicability: Vapor pressure is defined as the pressure of a vapor in mmHg in thermodynamic equilibrium with its condensed phases in a closed system. The vapor pressure at 25°C for 2511 chemicals was obtained from the database in EPI Suite. The modelled property was Log10(vapor pressure mmHg). - Guideline:
- other: REACh Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: Test version 4.2.1
- Model(s) used: Hierarchical method, FDS method, group contribution methdod and nearest neighbor method.
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
- Temp.:
- ca. 25 °C
- Vapour pressure:
- ca. 0 mm Hg
- Remarks on result:
- other: QSAR predicted
- Conclusions:
- TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg.
- Executive summary:
TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg (0.039 Pa)
Referenceopen allclose all
MPBPWIN predicted that 4 -Phenoxyphenol has a Vapour Pressure = 0.000075 mmHg
OPERA predicted that 4 -Phenoxyphenol has a Vapor Pressur = 3.97x10-5 mmHg at 25°C.
TEST predicted that 4 -Phenoxyphenol has a Vapor pressure = 0.000296 mmHg.
Description of key information
- 0.0053 Pa with OPERA
- 0.01 Pa with MPBPWIN
- 0.039 Pa with TEST.
QSAR prediction predicted that 4 -PhenoxyPhenol has a Vapor Pressure:
All this data indicates that 4 -phenoxyphenol has a low Vapor Pressure.
MPBPWIN uses the normal boiling point to estimate the Vapor Pressure value; other QSARs use dataset.
For 4 -phenoxyphenol the boiling test is an experimental value. Consequently, the value of MPBPWIN is retained.
Key value for chemical safety assessment
- Vapour pressure:
- 0.01 Pa
- at the temperature of:
- 25 °C
Additional information
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