Registration Dossier
Registration Dossier
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EC number: 627-085-2 | CAS number: 1238449-42-7
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation methods.
Data source
Referenceopen allclose all
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 012
- Reference Type:
- publication
- Title:
- Base-line model for identifying the bioaccumulation potential of chemicals
- Author:
- Dimitrov S, Dimitrova N, Parkerton T, Comber M, Bonnell M, Mekenyan O
- Year:
- 2 005
- Bibliographic source:
- SAR and QSAR in Environmental Research, 16(6), 1-24
- Reference Type:
- grey literature
- Title:
- Discussion paper for the TC NES subgroup on PBTs. Rep. ACHS/06/11A
- Author:
- Comber M, Robertson S, Sijm DTHM
- Year:
- 2 006
- Bibliographic source:
- EU Commission, Technical Committee on New and Existing Substances (TC NES)
Materials and methods
- Principles of method if other than guideline:
- Calculation using Catalogic v.5.11.6TB, BCF base-line model v.02.05
- GLP compliance:
- no
Test material
- Reference substance name:
- bis(2-propylheptyl) carbonate
- EC Number:
- 627-085-2
- Cas Number:
- 1238449-42-7
- Molecular formula:
- C21H42O3
- IUPAC Name:
- bis(2-propylheptyl) carbonate
Constituent 1
Test conditions
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: OASIS Catalogic v5.11.6TB [BCF base line model v.02.05]
INPUT DATA USED BY THE MODEL:
- log Kow: 8.93 (KOWWIN v1.68 estimate)
- Water solubility: 0.0002 mg/L (WSKOW v1.42 estimate)
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 1 824
- Remarks on result:
- other: Without considering the mitigating factors size, metabolism and water solubility
- Type:
- other: logBCF
- Value:
- 3.26
- Remarks on result:
- other: Without considering the mitigating factors size, metabolism and water solubility
- Type:
- BCF
- Value:
- 17
- Remarks on result:
- other: Considering the mitigating factors size, metabolism and water solubility
- Type:
- other: log BCF
- Value:
- 1.24
- Remarks on result:
- other: Considering the mitigating factors size, metabolism and water solubility
- Details on results:
- The BCF base-line model estimates the log BCF for the test item at 1.24 (BCF = 17) indicating low potential for bioaccumulation.
The maximum log BCF value was calculated to be 3.26 (BCF = 1824). Mitigating factors like metabolism, molecule size and the water solubility were considered by the model.
According to the OECD 305 technical guidance document, the degree of transformation of the parent is decisive for the effect of metabolism (i.e.. the reproduction of subsequent steps is less critical for the prediction of the BCF).
Besides metabolism also molecular size and, to a minor degree, water solubility reduce the log BCF as estimated by the model. Water solubility and molecular size are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006). The maximum diameter of the test item is determined to be 15.02 - 23.17 Å.The average maximum diameter is 17.5Å.
Any other information on results incl. tables
DOMAIN APPLICABILITY With regard to the parametric and mechanistic domain, the test substance is within the applicability domain of the model. However, the substance is out of the structural domain as 25% of the atom centered fragments (ACF) are unknown. MOLECULE SIZE Maximum diameter: 15.02 - 23.17ÅAverage maximum diameter: 17.5Å EFFECTS OF MITIGATING FACTORS
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Applicant's summary and conclusion
- Conclusions:
- It is expected that the test substance will undergo metabolic transformations as suggested, which will significantly decrease its maximum BCF value. The large molecular size and the low water solubility do further reduce the bioaccumulation potential.
- The substance is therefore not expected to exhibit a significant bioaccumulation potential.
- The substance does not belong to 100% to the applicability domain of the model.
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