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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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
EPI Suite version 4.11
Kocwin v2.00 (september 2010)
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.
- Defined endpoint: Koc
- Methodology : KOCWIN estimates Koc with two separate estimation methodologies: (1) estimation using first-order Molecular Connectivity Index (MCI) and (2) estimation using log Kow (octanol-water partition coefficient)
(1) Molecular Connectivity Index (MCI). This QSAR estimation methodology is described completely in Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567. And the QSAR has been re-regressed using a larger database of experimental Koc values that includes many new chemicals and structure types.
(2) Log Kow : this traditional method of estimating soil adsorption Koc involves correlations developed with log octanol-water partition coefficient.
The MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. If the Training datasets are combined in to one dataset of 516 compounds (69 having no corrections plus 447 with corrections), the MCI methodology has an r2, standard deviation and average deviation of 0.916, 0.330 and 0.263, respectively, versus 0.86, 0.429 and 0.321 for the Log Kow methodology.
4. APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Descriptor domain: organic chemical
- Structural and mechanistic domains:
Training Set Molecular Weights: Training Set Molecular Weights: Minimum MW: 73.14 Maximum MW: 504.12 Average MW: 277.8
Appendix D of the KOCWIN Help gives the maximum number of fragments that occur in any individual compound of the training set.
Similarity with analogues in the training set: the MCI methodology uses 516 compounds in the training sets
5. REFERENCES
Meylan, W., P.H. Howard and R.S. Boethling. 1992. Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26: 1560-1567. - Guideline:
- other: REACH guidance on QSARs R.6 Principles
- Principles of method if other than guideline:
- - Software tool(s) used including version: OPERA-model for Organic carbon-sorption coefficient
- 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
- Type:
- Koc
- Value:
- ca. 2 463 L/kg
- Remarks on result:
- other: QSAR predicted value (MCI method)
- Type:
- Koc
- Value:
- ca. 1 002 L/kg
- Remarks on result:
- other: QSAR predicted (LogKoW)
- Validity criteria fulfilled:
- yes
- Conclusions:
- KOCWIN predicted that 4 -Phenoxyphenol has a Koc of 2463 L/kg (MC method) or 1002 L/kg (LogKow Method).
- Executive summary:
KOCWIN predicted that 4 -Phenoxyphenol has a Koc of 2463 L/kg (MC method) or 1002 L/kg (LogKow Method).
Reference
KOCWIN predicted that 4 -Phenoxyphenol has a Koc of 2463 L/kg (MC method) or 1002 L/kg (LogKow Method).
Description of key information
- 2 463 L/kg with KOCWIN (MCI Method)
- 1 002 L/kg with KOCWIN (LogKow Method)
QSAR predicted that 4 -PhenoxyPhenol has a Koc :
The MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results. In this case, the mean of the both values are used : 1 733 L/kg (it is also the solution taken over by OPERA QSAR using both methods and the result is of the same order of magnitude - 1 780 L/kg).
The final predicted Koc is 1 733 L/kg.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 733
Additional information
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