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EC number: 629-850-6 | CAS number: 1245638-61-2
- 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
Biodegradation in soil
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in soil: simulation testing
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimated under Level III fugacity model of EPISuite 4.11, based on Biowin3 results
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool using acceptable conversion factors.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Using SMILES as input parameter, the biodegradation potential of the test substance in soil was estimated under Level III fugacity model of EPISuite 4.11, which is calculated based on Biowin3 results of BioWin v.4.11 model and a conversion factor of 0.5 developed under EPA's P2 framework.
- Test type:
- other: Modeling
- Details on experimental conditions:
- Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates Pentaerythritol backbone as well as adduct formation), soil biodegradation half-life were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.
Input SMILES:
1) PETIA - C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
2) PETRA - C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
3) PETRA – PETIA - C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
4) PETRA - PEDIA - O=C(OCC(COC(C=C)=O)(COCCC(=O)OCC(COC(=O)C=C)(COC(C=C)=O)CO)COC(=O)C=C)C=C
5) PEDIA - PETIA - C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
6) PETRA - AA - C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C - Key result
- DT50:
- 42 d
- Remarks on result:
- other: weighted average
- Remarks:
- QSAR modelling based on Biowin3 results and conversion factors from EPA P2 framework
- Key result
- DT50:
- ca. 30 - ca. 75 d
- Remarks on result:
- other: QSAR modelling based on Biowin3 results and conversion factors from EPA P2 framework
- Transformation products:
- not specified
- Conclusions:
- According to the BIOWIN v4.11 based predictions under Level III fugacity, the predicted soil half-life values of the individual constituents ranged from 30 to 75 days, leading to a weighted average half-life value of 42 days.
- Executive summary:
The biodegradation potential of PETIA in soil was estimated under Level III fugacity model of EPISuite 4.11. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), soil biodegradation half-life values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions. Using SMILES as input parameter, the biodegradation potential of the test substance in soil was estimated under Level III fugacity model of EPISuite 4.11, which is calculated based on Biowin3 results of BioWin v.4.11 model and a conversion factor of 0.5 developed under EPA's P2 framework. The predicted soil half-life values of the individual constituents ranged from 30 to 75 days, leading to a weighted average half-life value of 42 days (US EPA, 2019).Regarding the domain evaluation, while all the individual constituents meet the MW and calculated rating domain criteria, 4 out of 6 constituents have their ester fragment exceeding the maximum number of instances occurring in the training set compounds. The remaining fragment numbers identified for the individual constituents were all below the maximum number of instances. Therefore, overall, the accuracy of the prediction can be considered to be reliable with restrictions.
Reference
Results:
Constituents | CAS No. | SMILES | Chemical acronyms | % (w/w) | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | Exp/Est Log Kow | Soil biodegradation half life by level III fugacity model (hours) | Soil biodegradation half life by level III fugacity model (days) | Soil Biodegradation half life (days) * xi | Calculated ratings for BIOWIN-3 | Calculated ratings for BIOWIN-3 * xi | Domain evaluation |
1 | 3524-68-3 | C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C | PETIA | 26.5 | 0.265 | 298.3 | 0.000888367 | 0.3599 | 1.45 (Exp) | 720 | 30 | 10.80 | 2.91 | 1.05 | ID - MW, molecular fragments and calculated ratings |
2 | 4986-89-4 | C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | PETRA | 25 | 0.25 | 352.34 | 0.000709542 | 0.2874 | 2.71 (Exp) | 720 | 30 | 8.62 | 2.77 | 0.80 | ID - MW, molecular fragments and calculated ratings |
3 | 1174682-57-5 | C=CC(=O)OCC(COCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | PETRA-PETIA | 17 | 0.17 | 650.64 | 0.000261281 | 0.1058 | 3.11 (Exp) | 1800 | 75 | 7.94 | 2.31 | 0.24 | ID - MW and calculated ratings, OD - molecular fragments |
4 | 1240563-05-9 | O=C(OCC(COC(C=C)=O)(COCCC(=O)OCC(COC(=O)C=C)(COC(C=C)=O)CO)COC(=O)C=C)C=C | PETRA-PEDIA | 12 | 0.12 | 596.59 | 0.000201143 | 0.0815 | 1.82 (Est) | 1800 | 75 | 6.11 | 2.31 | 0.19 | ID - MW and calculated ratings, OD - molecular fragments |
5 | 1240564-04-8 | C=CC(=O)OCC(CO)(COCCC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | PEDIA-PETIA | 10 | 0.1 | 542.54 | 0.000184318 | 0.0747 | 0.86 (Est) | 1800 | 75 | 5.60 | 2.59 | 0.19 | ID - MW and calculated ratings, OD - molecular fragments |
6 | 1240564-03-7 | C=CC(=O)OCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | PETRA-AA | 9.5 | 0.095 | 424.41 | 0.00022384 | 0.0907 | 2.84 (Exp) | 720 | 30 | 2.72 | 2.75 | 0.25 | ID - MW and calculated ratings, OD - molecular fragments |
100 | 1.00 | 0.002468492 | 1.00 | 41.79 | 2.72 |
Description of key information
Key value for chemical safety assessment
- Half-life in soil:
- 75 d
Additional information
The biodegradation potential of PETIA in soil was estimated under Level III fugacity model of EPISuite 4.11. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates attached to the pentaerythritol backbone as well as adduct formation), soil biodegradation half-life values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions. Using SMILES as input parameter, the biodegradation potential of the test substance in soil was estimated under Level III fugacity model of EPISuite 4.11, which is calculated based on Biowin3 results of BioWin v.4.10 model and a conversion factor of 0.5 developed under EPA's P2 framework. The predicted soil half-life values of the individual constituents ranged from 30 to 75 days, leading to a weighted average half-life value of 42 days (US EPA, 2019).Regarding the domain evaluation, while all the individual constituents meet the MW and calculated rating domain criteria, 4 out of 6 constituents have their ester fragment exceeding the maximum number of instances occurring in the training set compounds. The remaining fragment numbers identified for the individual constituents were all below the maximum number of instances. Therefore, overall, the accuracy of the prediction can be considered to be reliable with restrictions.
Using similar conversion factors from EP P2 framework, the above predictions can be further supported by the CATALOGIC Kinetic 301 models-based soil half-life extrapolations, which ranged from 4.25 to 31 days for the individual constituents.
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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