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EC number: 262-108-6 | CAS number: 60209-82-7
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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model
- 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 organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on measured log Pow of: 3.54 - Type:
- BCF
- Value:
- 101 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Regression based estimate
- Details on results:
- For detailed describtion on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model
- 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 organisms (species):
- other: Fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on measured log Pow of: 3.54 - Type:
- BAF
- Value:
- 44.34 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Type:
- BCF
- Value:
- 44.34 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Details on results:
- For detailed describtion on the model and its applicability, see "Any other information on materials and methods incl. tables".
Referenceopen allclose all
Estimated Log BCF (mid trophic) = 2.520 (BCF = 331.2 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.714 (BAF = 517.7 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.562 (BCF = 364.7 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.150 (BAF = 1414 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.322 (BCF = 2.1e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.498 (BAF = 3.148e+006 L/kg wet-w)
kM (Rate Constant): 0.9676 /day (10 gram fish)
kM (Rate Constant): 0.5441 /day (100 gram fish)
kM (Rate Constant): 0.306 /day (1 kg fish)
kM (Rate Constant): 0.1721 /day (10 kg fish)
Description of key information
BCF: 202 - 241.5 L/kg (BCFBAF v3.01)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the bioaccumulation potential of isodecyl pivalate (CAS 60209-82-7) are available. Therefore, the bioaccumulation factor (BCF) of the substance was estimated using a reliable QSAR model (BCFBAF v3.01). The substance is in the applicability domain of the model indicating that the results are reliable and can be used to assess the bioaccumulation potential of isodecyl pivalate. The BCF was calculated to be 202 L/kg using the regression-based model and 241.5 L/kg resulting from the Arnot-Gobas model which includes biotransformation. An exclusion of biotransformation resulted in a clearly higher BCF of 21000 L/kg. The substance is expected to be extensively metabolized (half-life: 0.71 d corresponding to approx. 17 h) which reduces the bioaccumulation potential significantly in a short period of time. Rapid biotransformation and extended metabolism of the hydrolysis products is also indicated based on mammalian data. For a detailed review on metabolism of the substance, please refer to the toxicokinetics statement in IUCLID Section 7.1. In conclusion, isodecyl pivalate has a low potential for bioaccumulation and the highest calculated BCF of 202 - 241.5 L/kg is clearly below the trigger value of 2000 L/kg for a substance to be considered as bioaccumulative (B-criterion) in the PBT assessment.
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