Registration Dossier
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EC number: 291-826-2 | CAS number: 90480-88-9
Genetic toxicity: in vitro
Administrative data
- 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.
Data source
Reference
- Reference Type:
- other: QSAR Assessment
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- 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
Test material
- Reference substance name:
- Phenol, isopropylated
- EC Number:
- 291-826-2
- EC Name:
- Phenol, isopropylated
- Cas Number:
- 90480-88-9
- Molecular formula:
- see reference substances connected to main constituents in Section 1.2
- IUPAC Name:
- 2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol
- Test material form:
- liquid
- Details on test material:
- Identification: ISO-MIX
Batch (Lot) Number: A00000987
Expiry date: 13 June 2020 (retest date)
Physical Description: Clear colourless to yellow liquid
Storage Conditions: At room temperature
Additional information
Test Facility test item number: 210424/A
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Chemical name (IUPAC, synonym or trade name): Reaction mass of 2,4-diisopropylphenol and 2-isopropylphenol and p-isopropylphenol andphenol (Phenol, isopropylated)
CAS number: 90480-88-9
EINECS number: 291-826-2
Constituent 1
- Specific details on test material used for the study:
- Not applicable – QSAR Assessment
Method
- Target gene:
- Not applicable – QSAR Assessment
Species / strain
- 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
Controls
- 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
Results and discussion
Test results
- 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)
Any other information on results incl. tables
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.
Applicant's summary and conclusion
- 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.
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