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Diss Factsheets
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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
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption
- Remarks:
- other: QSAR calculation
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The log Koc value is calculated by EPI Suite's KOCWIN, a broadly used and accepted QSAR model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- KOCWIN v 2.00
- Author:
- EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation.
- Year:
- 2 000
- Bibliographic source:
- http://www.epa.gov/opptintr/exposure/pubs/episuite.htm
Materials and methods
- Principles of method if other than guideline:
- QSAR calculation
Test material
- Reference substance name:
- Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol
- EC Number:
- 915-333-5
- IUPAC Name:
- Reaction mass of 2,4,6-tris(1-phenylethyl)phenol and 2,6-bis(1-phenylethyl) phenol
Constituent 1
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- log Koc
- Value:
- 8.353
- Remarks on result:
- other: TSP, estimation by MCI method
- Type:
- log Koc
- Value:
- 5.353
- Remarks on result:
- other: TSP, estimation by log Kow method
- Type:
- log Koc
- Value:
- 6.332
- Remarks on result:
- other: 2,6-DSP, estimation by MCI method
- Type:
- log Koc
- Value:
- 3.846
- Remarks on result:
- other: 2,6-DSP, estimation by log Kow method
- Type:
- log Koc
- Value:
- 6.323
- Remarks on result:
- other: 2,4-DSP, estimation by MCI method
- Type:
- log Koc
- Value:
- 4.317
- Remarks on result:
- other: 2,4-DSP, estimation by log Kow method
Any other information on results incl. tables
The KOCWIN calculation uses two different algorithms. The first one is based on the Molecular Connectivity Index (MCI), while the second one uses the (estimated) log Kow value as the starting point.
The below table compiles the calculation methods and results of both algorithms for the separate constituents.
KOC Estimate from MCI: |
TSP |
2,6-DSP |
2,4-DSP |
First Order Molecular Connectivity Index |
15.059 |
11.182 |
11.165 |
Non-Corrected Log Koc (0.5213 MCI + 0.60) |
8.4498 |
6.4287 |
6.4200 |
Fragment Corrections: |
|
|
|
1 Aromatic Hydroxy (aromatic-OH) |
-0.0966 |
-0.0966 |
-0.0966 |
Corrected Log Koc |
8.3532 |
6.3321 |
6.3234 |
|
|
|
|
KOC Estimate from Log Kow: |
TSP |
2,6-DSP |
2,4-DSP |
Log Kow (Kowwin Estimate) |
7.13 |
4.98 |
5.83 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) |
4.8689 |
3.6797 |
4.1498 |
Fragment Corrections: |
|
|
|
1 Aromatic Hydroxy (aromatic-OH) |
0.1668 |
0.1668 |
0.1668 |
Corrected Log Koc |
5.3532 |
3.8465 |
4.3167 |
Applicant's summary and conclusion
- Conclusions:
- The calculated Log Koc values are:
- TSP: 8.3532 (MCI method) and 5.3532 (Log Kow method)
- 2,6-DSP: 6.3321 (MCI method) and 3.8465 (Log Kow method)
- 2,4-DSP: 6.3234 (MCI method) and 4.3167 (Log Kow method)
Based on the estimated log Koc values, it can be concluded that the substance has a high tendency for adsorption to soil. - Executive summary:
The Log Koc value is determined using the EpiSuite KOCWIN QSAR.
EpiSuite KOCWIN is a widely used and accepted model, and the constituents were found to be within the applicability domain of the QSAR.
The calculated Log Koc values are:
- TSP: 8.3532 (MCI method) and 5.3532 (Log Kow method)
- 2,6-DSP: 6.3321 (MCI method) and 3.8465 (Log Kow method)
- 2,4-DSP: 6.3234 (MCI method) and 4.3167 (Log Kow method)
Based on the estimated log Koc values, it can be concluded that the substance has a high tendency for adsorption to soil.
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