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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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)

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)

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

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)

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

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)

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).

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