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EC number: 451-190-0 | CAS number: 156558-98-4
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- 3 substances available for read across
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- see the attached justification in section 13 for the full details.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- BAF
- Value:
- 6.323 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Remarks:
- C5 FA tetraester
- Key result
- Type:
- BCF
- Value:
- 6.322 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Remarks:
- C5 FA tetraester
- Key result
- Type:
- BAF
- Value:
- 0.892 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Remarks:
- C9 FA tetraester
- Key result
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Remarks:
- C9 FA tetraester
- Key result
- Type:
- BAF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Remarks:
- C10 FA tetraester
- Key result
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Validity criteria fulfilled:
- not applicable
- Remarks:
- read across
- Conclusions:
- The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of bioaccumulation in aquatic / sediment The bioaccumulation factor for the substance based on the mean of the information available is deemed to be 2.703 L/kg.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- Validated QSAR model.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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 calculated log Pow of: 16.56 (estimated, KOWWIN v.1.68) - Key result
- Type:
- BAF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Key result
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- 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:
- 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:
- Validated QSAR model.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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 calculated log Pow of: 6.74 (estimated, KOWWIN v.1.68) - Key result
- Type:
- BAF
- Value:
- 6.323 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Key result
- Type:
- BCF
- Value:
- 6.322 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- 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:
- 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:
- Validated QSAR model.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. 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 calculated log Pow of: 13.86 (estimated, KOWWIN v.1.68) - Key result
- Type:
- BAF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Key result
- Type:
- BCF
- Value:
- 0.893 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
Referenceopen allclose all
Biotransformation Rate Constant:
kM (Rate Constant): 0.3728 /day (10 gram fish)
kM (Rate Constant): 0.2097 /day (100 gram fish)
kM (Rate Constant): 0.1179 /day (1 kg fish)
kM (Rate Constant): 0.0663 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.9315 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.005 (BAF = 1.011 L/kg wet-wt)
Biotransformation Rate Constant:
kM (Rate Constant): 25 /day (10 gram fish) **
kM (Rate Constant): 14.06 /day (100 gram fish) **
kM (Rate Constant): 7.906 /day (1 kg fish) **
kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.801 (BCF = 6.322 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.801 (BAF = 6.323 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.924 (BCF = 8.39 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.958 (BAF = 9.073 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.962 (BCF = 9.164 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 1.457 (BAF = 28.67 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.192 (BCF = 1.555e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.982 (BAF = 9.59e+006 L/kg wet-wt)
Biotransformation Rate Constant:
kM (Rate Constant): 0.9833 /day (10 gram fish)
kM (Rate Constant): 0.553 /day (100 gram fish)
kM (Rate Constant): 0.3109 /day (1 kg fish)
kM (Rate Constant): 0.1749 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.932 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.025 (BAF = 0.9431 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.043 (BCF = 0.9047 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.782 (BAF = 60.53 L/kg wet-wt)
Description of key information
The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of bioaccumulation in aquatic / sediment The bioaccumulation factor for the substance based on the mean of the information available is deemed to be 2.703 L/kg.
Key value for chemical safety assessment
- BCF (aquatic species):
- 2.703 L/kg ww
Additional information
Data from QSAR calculation
Information about this endpoint can be gathered from BCF/BAF calculation using BCFBAF v3.01. The estimated BCF value indicates a low bioaccumulation in organisms. When including biotransformation rate constants a BCF of 0.89 - 6.322 and a BAF of 0.89 - 6.323 L/kg resulted (Arnot-Gobas estimate, including biotransformation, upper trophic). Even though the C9iso and C10 tetraester components are outside the applicability domain of the model they can be used as supporting indication that the potential of bioaccumulation is low. The model training set is only consisting of substances with log Pow values of 0.31 - 8.70. But it supports the tendency that substances with high log Pow values (> 5) have a lower potential for bioconcentration as summarized in the ECHA Guidance R.11 and they are not expected to meet the B/vB criterion (ECHA, 2012). The C5 component is within the training set of the model and can thus be used without restrictions. This (Q)SAR resulted in a BCF of 6.322 L/kg which clearly shows a low bioaccumulation potential.
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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