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EC number: 204-625-1 | CAS number: 123-41-1
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 14 JUN 2022
- 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:
- 1. SOFTWARE
OECD QSAR toolbox v4.5
2. MODEL (incl. version number)
BCFBAF v3.02
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN(H)(C)(C)CCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.
5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'. - Guideline:
- other: REACH guidance on QSAR R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: BCFBAF v3.02
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- CN(H)(C)(C)CCO
- Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR prediction
- Remarks on result:
- other: Regression-based estimate
- Type:
- BAF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR prediction
- Remarks on result:
- other: Arnot-Gobas Method
- Validity criteria fulfilled:
- yes
- Remarks:
- Scientifically accepted calculation method.
- Conclusions:
- The bioaccumulation of the test substance is estimated based on software EPIWIN (BCFBAF, v.3.02). The calculated BCF of 3.16 L/kg wet-wt, BAF of 0.893 L/kg wet-wt.
- Executive summary:
The bioaccumulation of the test substance is estimated based on software EPIWIN (BCFBAF, v.3.02). The calculated BCF of 3.16 L/kg wet-wt, BAF of 0.893 L/kg wet-wt.
Reference
Description of key information
Calculation with BCFBAF v3.02 (EPIWIN software by US-EPA): BCF: 3.16 L/kg wet-wt, bioaccumulation is not expected.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.16 L/kg ww
Additional information
The bioaccumulation of the test substance is estimated based on software EPIWIN (BCFBAF, v.3.02). The calculated BCF of 3.16 L/kg wet-wt, BAF of 0.893 L/kg wet-wt.
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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