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Diss Factsheets
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EC number: 291-826-2 | CAS number: 90480-88-9
- 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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
QSAR assessment using the following models (from the VEGA QSAR suite) gives the following outcome for the reaction mass:
Mutagenicity (Ames test) CONSENSUS model 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (CAESAR) 2.1.13: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (ISS) 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0: Prediction is NON-Mutagenic, the result appears reliable
This result is anticipated on the basis that phenol is not mutagenic to bacteria under the conditions of the Ames test. However, phenol presents positive results in other mutagenicity studies, and hence Mutagen Cat 2, H341: Suspected of causing genetic defects is applied to the overall reaction mass on the basis of the phenol content within the overall product.
On the above basis, it is proposed that further investigation of the substance using the Ames test is not necessary, and the outcome may be predicted on the basis of the components themselves.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- February 2020
- 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:
- The substance is a multi-constituent substance of limited solubility. CLP classification is available for the individual components of the substance via REACH Annex VI harmonised classifications, REACH Registration dossiers or notifications to the CLP inventory. As such, it is deemed inappropriate to conduct additional testing on the reaction mass subject to this registration when the results may be predicted on the basis of the components themselves. QSAR assessment using the following models (from the VEGA QSAR suite) is used assess each component with the associated range of results reported.
• Mutagenicity (Ames test) CONSENSUS model 1.0.2
• Mutagenicity (Ames test) model (CAESAR) 2.1.13
• Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7
• Mutagenicity (Ames test) model (ISS) 1.0.2
• Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
The attached report details the applicability of the models. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR assessment using the following models (from the VEGA QSAR suite) is used assess each component with the associated range of results reported.
• Mutagenicity (Ames test) CONSENSUS model 1.0.2
• Mutagenicity (Ames test) model (CAESAR) 2.1.13
• Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7
• Mutagenicity (Ames test) model (ISS) 1.0.2
• Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0
The attached report details the applicability of the models. - GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- Not applicable – QSAR Assessment
- Target gene:
- Not applicable – QSAR Assessment
- Species / strain / cell type:
- other: Not applicable – QSAR Assessment
- Details on mammalian cell type (if applicable):
- Not applicable – QSAR Assessment
- Cytokinesis block (if used):
- Not applicable – QSAR Assessment
- Metabolic activation:
- not applicable
- Metabolic activation system:
- Not applicable – QSAR Assessment
- Test concentrations with justification for top dose:
- Not applicable – QSAR Assessment
- Vehicle / solvent:
- Not applicable – QSAR Assessment
- Untreated negative controls:
- other: Not applicable – QSAR Assessment
- Negative solvent / vehicle controls:
- other: Not applicable – QSAR Assessment
- True negative controls:
- other: Not applicable – QSAR Assessment
- Positive controls:
- other: Not applicable – QSAR Assessment
- Details on test system and experimental conditions:
- The following assessment tools are utilised:
Mutagenicity (Ames test) CONSENSUS model (version 1.0.2)
Mutagenicity (Ames test) Consensus model, based on the predictions of the available VEGA mutagenicity models (Caesar, SarPy, ISS and KNN).
Mutagenicity (Ames test) model (CAESAR) (version 2.1.13)
QSAR classification model for Mutagenicity based on a Support Vector Machine combined by a set of ToxTree rules developed by Benigni/Bossa. The model extends the original CAESAR Mutagenicity model 1.0 developed by Politecnico di Milano, Italy. Reference to the original model are found on the CAESAR Project website: http://www.caesar-project.eu/ .
Mutagenicity (Ames test) model (SarPy/IRFMN) (version 1.0.7)
QSAR classification model for Mutagenicity based on a set of rules built with SarPy software. Developed by Istituto Mario Negri, Italy; SarPy software developed by Politecnico di Milano, Italy. Model developed inside the VEGA platform.
Mutagenicity (Ames test) model (ISS) (version 1.0.2)
Classification model for Mutagenicity (Ames test) based on Benigni-Bossa (Istituto Superiore di Sanità) rule set as implemented in ToxTree 2.6.
Mutagenicity (Ames test) model (KNN/Read-Across) (version 1.0.0)
KNN (Read-Across) model for Mutagenicity (Ames test) developed by Istituto di Ricerche Farmacologiche Mario Negri.
The report is appended below. - Rationale for test conditions:
- The substance is a multi-constituent substance of limited solubility. CLP classification is available for the individual components of the substance via REACH Annex VI harmonised classifications, REACH Registration dossiers or notifications to the CLP inventory. As such, it is deemed inappropriate to conduct additional testing on the reaction mass subject to this registration when the results may be predicted on the basis of the components themselves. QSAR assessment using the following models (from the VEGA QSAR suite) is used assess each component with the associated range of results reported.
• Mutagenicity (Ames test) CONSENSUS model 1.0.2
• Mutagenicity (Ames test) model (CAESAR) 2.1.13
• Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7
• Mutagenicity (Ames test) model (ISS) 1.0.2
• Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0 - Evaluation criteria:
- Not applicable – QSAR Assessment
- Statistics:
- Not applicable – QSAR Assessment
- Key result
- Species / strain:
- other: Not applicable – QSAR Assessment
- Metabolic activation:
- not applicable
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not determined
- Vehicle controls validity:
- not applicable
- Untreated negative controls validity:
- not applicable
- True negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Additional information on results:
- In each model for each substance, overall results are as follows:
Mutagenicity (Ames test) CONSENSUS model 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (CAESAR) 2.1.13: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (ISS) 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0: Prediction is NON-Mutagenic, the result appears reliable - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
- Conclusions:
- QSAR assessment using the following models (from the VEGA QSAR suite) gives the following outcome for the reaction mass:
Mutagenicity (Ames test) CONSENSUS model 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (CAESAR) 2.1.13: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (ISS) 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0: Prediction is NON-Mutagenic, the result appears reliable
This result is anticipated on the basis that phenol is not mutagenic to bacteria under the conditions of the Ames test. However, phenol presents positive results in other mutagenicity studies, and hence Mutagen Cat 2, H341: Suspected of causing genetic defects is applied to the overall reaction mass on the basis of the phenol content within the overall product.
On the above basis, it is proposed that further investigation of the substance using the Ames test is not necessary, and the outcome may be predicted on the basis of the components themselves. - Executive summary:
QSAR assessment using the following models (from the VEGA QSAR suite) gives the following outcome for the reaction mass:
Mutagenicity (Ames test) CONSENSUS model 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (CAESAR) 2.1.13: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (SarPy/IRFMN) 1.0.7: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (ISS) 1.0.2: Prediction is NON-Mutagenic, the result appears reliable
Mutagenicity (Ames test) model (KNN/Read-Across) 1.0.0: Prediction is NON-Mutagenic, the result appears reliable
This result is anticipated on the basis that phenol is not mutagenic to bacteria under the conditions of the Ames test. However, phenol presents positive results in other mutagenicity studies, and hence Mutagen Cat 2, H341: Suspected of causing genetic defects is applied to the overall reaction mass on the basis of the phenol content within the overall product.
On the above basis, it is proposed that further investigation of the substance using the Ames test is not necessary, and the outcome may be predicted on the basis of the components themselves.
Reference
Results for each component, utilising the VEGA QSAR suite model are as follows:
Chemical name |
SMILES |
Ames Test – all models |
2-isopropylphenol EC no.: 201-852-8 |
CC(C)c1ccccc1O |
Negative |
Phenol EC no.: 203-632-7 |
Oc1ccccc1 |
Negative |
p-isopropylphenol EC no.: 202-798-8 |
CC(C)c1ccc(O)cc1 |
Negative |
2,4-diisopropylphenol EC no.: 220-906-1 |
CC(C)c1ccc(O)c(c1)C(C)C |
Negative |
Refer to appended output below.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Description of key information
No data available.
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Justification for classification or non-classification
Mutagen Cat 2, H341: Suspected of causing genetic defects is applied to the overall reaction mass on the basis of the phenol content within the overall product.
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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