Registration Dossier
Registration Dossier
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EC number: 941-570-9 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. Calculation for the read-across substance 2-butyl octanoic acid
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-butyl octanoic acid
- IUPAC Name:
- 2-butyl octanoic acid
- Details on test material:
- - Name of test material (as cited in study report): 2-butyl octanoic acid
- Molecular formula (if other than submission substance): C12H24O2
- Molecular weight (if other than submission substance): 200.32 g/mole
- Smiles notation (if other than submission substance):O=C(O)C(CCCCCC)CCCC
- Analytical purity: not applicable
Constituent 1
Study design
- Test type:
- other: calculation
Test conditions
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: calculated log Pow (US EPA EPI Suite, program KOAWIN v1.10)
BASIS FOR CALCULATION OF BCF
- Estimation software: US EPA EPI Suite v4.00, program BCFBAF v3.01
- Result based on calculated log Pow of: 4.92 (estimated, KOWWIN v.1.68)
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 3.162 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: regression-based method
- Type:
- BCF
- Value:
- 922.9
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
Any other information on results incl. tables
Estimated Log BCF from regression-based method = 0.5 (BCF = 3.162 L/kg wet-wt)
Estimated Log BCF from Arnot-Gobas method (upper trophic) = 2.965 (BCF = 922.9)
Estimated Log BAF from Arnot-Gobas method (upper trophic) = 2.977 (BAF = 947.9)
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Estimated BCF from regression-based method and BCF from Arnot-Gobas method values of 3.162 (log BCF = 0.5) and 922.9 (log BCF 2.965 - upper trophic) respectively indicate not a high bioaccumulation potential of the read-across substance 2 -butyl octanoic acid in aquatic organisms.
- Executive summary:
The BCF of the read-across substance n-undecanoic acid (log Pow = 4.2) was estimated to be 3.162 L/kg ww (log BCF 0.5) regression-based method using the program BCFBAF v3.01 (Part of US EPA EPI Suite v4.00). In addition, a BCF (upper trophic) of 922.9 (log BCF = 2.965) was calculated using the method of Arnot-Gobas.
The low BCF/BAF values indicate not a high potential of the read-across substance 2 -butyl octanoic acid for bioaccumulation in aquatic organisms.
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