Registration Dossier
Registration Dossier
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EC number: 946-061-5 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low potential to cross biological membranes
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- EPI BCFBAF is used as supporting / WoE information. These QSAR calculation is accepted in the communitiy and is mentioned in the Echa Guidance R7c and is thus sufficient as supporting / WoE information.
- Reason / purpose for cross-reference:
- other: data input (logKow) for BCF QSAR
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR calculation
- Specific details on test material used for the study:
- QSAR calculations with SMILES code C(=O)(O)COCCOCCCCCCCC=CCCCCCCCCC (longer chain isomer = worst case)
- pH:
- 7
- Type:
- BCF
- Value:
- 152.2 dimensionless
- Remarks on result:
- other: BCFBAF v3.01, logKow used 3.55 (logD calculated for pH7)
- Conclusions:
- For component A, the carboxylate with C18', the QSAR calculation resulted in a BCF = 152.2 (logBCF = 2.182).
- Executive summary:
BCF was estimated with BCFBAF v3.01 (QSAR) for component A, the carboxylat entity (SMILES code C(=O)(O)COCCOCCCCCCCC=CCCCCCCCCC (longer chain isomer = worst case)).
As this substance has acid/base properties the logD for pH 7 ( = 4.26) was used for this QSAR estimation. LogD for pH7 was calculated with Marvin Sketch.
For the carboxylate with C18' the QSAR calculation resulted in a BCF = 152.2 (log BCF 2.182).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- EPI BCFBAF is used as supporting / WoE information. These QSAR calculation is accepted in the communitiy and is mentioned in the Echa Guidance R7c and is thus sufficient as supporting / WoE information.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Specific details on test material used for the study:
- QSAR calculations with SMILES code OCCOCCOCCCCCCCCC=CCCCCCCCC
- pH:
- 7
- Type:
- BCF
- Value:
- 758.6 L/kg
- Remarks on result:
- other: BCFBAF v3.01
- Conclusions:
- For component B, the ethoxylated alcohol', the QSAR calculation resulted in a BCF = 758.6 L/kg wet-wt (logBCF = 2.88).
- Executive summary:
BCF was estimated with BCFBAF v3.01 (QSAR) for component B, the ethoxylated alcohol (SMILES code OCCOCCOCCCCCCCCC=CCCCCCCCC ).
The QSAR calculation resulted in a BCF = 758.6 L/kg wet-wt (logBCF = 2.88).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- EPI BCFBAF is used as supporting / WoE information. These QSAR calculation is accepted in the communitiy and is mentioned in the Echa Guidance R7c and is thus sufficient as supporting / WoE information.
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR
- Specific details on test material used for the study:
- QSAR calculations with SMILES code O=C(OCCOCCOCCCCCCCCC=CCCCCCCCC)COCCOCCOCCCCCCCCC=CCCCCCCCC
- pH:
- 7
- Type:
- BCF
- Value:
- 3.162 L/kg
- Remarks on result:
- other: BCFBAF v3.01
- Conclusions:
- For component C, the ester, the QSAR calculation resulted in a BCF = 3.162 L/kg wet-wt (logBCF = 0.5).
- Executive summary:
BCF was estimated with BCFBAF v3.01 (QSAR) for component C, the ester.
SMILES code
O=C(OCCOCCOCCCCCCCCC=CCCCCCCCC)COCCOCCOCCCCCCCCC=CCCCCCCC
The QSAR calculation resulted in a BCF = 3.162 L/kg wet-wt (logBCF = 0.5).
Referenceopen allclose all
QSAR-calculation output:
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2148 days (HL = 0.6099 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 152.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.2)
log Kow used: 3.55 (user entered)
QSAR-calculation output:
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.880 (BCF = 758.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5138 days (HL = 3.264 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.663 (BCF = 460.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.346 (BAF = 2216)
log Kow used: 6.95 (estimated)
QSAR-calculation output:
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1633 days (HL = 145.6 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = 0.287 (BAF = 1.935)
log Kow used: 14.78 (estimated)
Description of key information
For the registration substance, testing is waived: According to supporting information (QSAR as well as calculations from logKow) given as endpoint records, the BCF is expected to be < 500.
For the three components of the registration substance, BCF was estimated with BCFBAF v3.01 (QSAR) based on logkow (components B (ethoxylated alcohol), C (ester) / logD (component A (carboxylat)).
Results for BCF:
A: 152.2; B: 758.6; C: 3.162
Weighted arithmetic mean for BCF: 243.67 (comp. A: 60%, B: 20%, C: 20%).
Results for logBCF:
A: 2.18; B: 2.88; C: 0.50
Weighted arithmetic mean for logBCF: 1.99 (comp. A: 60%, B: 20%, C: 20%).
Key value for chemical safety assessment
- BCF (aquatic species):
- 243.67 dimensionless
Additional information
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