Registration Dossier
Registration Dossier
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EC number: 696-555-7 | CAS number: 32454-35-6
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The study results is considered because the substance is in the Applicability Domain (AD) of the model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- BCF model (Meylan) (version 1.0.0)
- Author:
- Laboratory of Environmental Chemistry and Toxicology of Mario Negri Institute of Pharmacological Research.
- Bibliographic source:
- VegaNIC v.1.0.6
- Report date:
- 2013
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the BCF.
Test material
- Reference substance name:
- 2-(4-bromophenyl)-2-methylpropanoic acid
- Cas Number:
- 32454-35-6
- Molecular formula:
- C10H11BrO2
- IUPAC Name:
- 2-(4-bromophenyl)-2-methylpropanoic acid
- Details on test material:
SMILE: Brc1ccc(cc1)C(C(=O)O)(C)C
InChI: InChI=1S/C10H11BrO2/c1-10(2,9(12)13)7-3-5-8(11)6-4-7/h3-6H,1-2H3,(H,12,13)
Constituent 1
Test organisms
- Test organisms (species):
- other: fish
Study design
- Route of exposure:
- aqueous
Results and discussion
Bioaccumulation factor
- Type:
- BCF
- Value:
- ca. 3 L/kg
- Details on results:
- Model assessment:
Prediction is "BCF = 3 L/Kg", the result may be reliable as the following issues were observed:
- strongly similar compounds with known experimental value in the training set have been found.
- accuracy of prediction for similar molecules found in the training set is good.
- reliability of logP value used by the model is good.
Details are provided in attachment on the section: "attached full study report".
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The study results are in the Applicability Domain (AD) of the models. Therefore, the predicted BCF is 3 L/Kg.
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