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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in sediment species: invertebrate
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE : EPISuite

2. MODEL: v4.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : c1ccccc1COC(=O)C2CCCCC2C(=O)OCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Bioaccumulation
- Unambiguous algorithm: Not Applicable
- Defined domain of applicability: Not Applicable
- Appropriate measures of goodness-of-fit and robustness and predictivity: Not Applicable
- Mechanistic interpretation: Not Applicable

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Not Applicable
- Structural and mechanistic domains: Not Applicable
- Similarity with analogues in the training set: Not Applicable
- Other considerations (as appropriate): Not Applicable

6. ADEQUACY OF THE RESULT
In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure.
Qualifier:
no guideline required
Principles of method if other than guideline:
- Software tool(s) used including version: EPISuit
- Model(s) used: v4.11
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'
GLP compliance:
no
Remarks:
QSAR
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
SMILES : c1ccccc1COC(=O)C2CCCCC2C(=O)OCCCC
CHEM : 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester
MOL FOR: C19 H26 O4
MOL WT : 318.42
Details on sampling:
Not Applicable
Vehicle:
not specified
Remarks:
Not Applicable
Details on preparation of test solutions, spiked fish food or sediment:
Not Applicable
Test organisms (species):
other: Not Applicable
Details on test organisms:
Not Applicable
Route of exposure:
other: Not Applicable
Justification for method:
other: Not Applicable
Test type:
other: Not Applicable
Water / sediment media type:
other: Not Applicable
Hardness:
Not Applicable
Test temperature:
Not Applicable
pH:
Not Applicable
Dissolved oxygen:
Not Applicable
TOC:
Not Applicable
Salinity:
Not Applicable
Conductivity:
Not Applicable
Details on test conditions:
Not Applicable
Nominal and measured concentrations:
Not Applicable
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.158 (BCF = 1439 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5221 days (HL = 0.03006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.121 (BCF = 13.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.121 (BAF = 13.22)
log Kow used: 5.29 (estimated)
Key result
Type:
BCF
Value:
3.158 L/kg
Basis:
other: Not specified
Calculation basis:
other: Not specified
Remarks on result:
other: Temparature and pH not specified
Details on kinetic parameters:
Not Applicable
Metabolites:
Not Applicable
Results with reference substance (positive control):
Not Applicable
Details on results:
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.158 (BCF = 1439 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5221 days (HL = 0.03006 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.121 (BCF = 13.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.121 (BAF = 13.22)
log Kow used: 5.29 (estimated)
Validity criteria fulfilled:
yes
Conclusions:
The Bioaccumulation Estimates (BCFBAF v3.01) was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).
Executive summary:

The bioaccumulation factor was calculated using the EPISuite software, MODEL v4.11. In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure. The Bioaccumulation Estimates (BCFBAF v3.01) of the material 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester / 1200806-67-2 / 810-685-5 was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).

Description of key information

The bioaccumulation factor was calculated using the EPISuite software, MODEL v4.11. In absence of experimental data, QSARs are theoretical models that can be used to predict the physico-chemical, biological and environmental fate properties of compounds based on their chemical structure. The Bioaccumulation Estimates (BCFBAF v3.01) of the material 1,2-Cyclohexanedicarboxylic Acid, 1-butyl 2-(phenylmethyl) ester / 1200806-67-2 / 810-685-5 was calculated using the Log BCF from regression-based method. The results is 3.158 (BCF = 1439 L/kg wet-wt).

Key value for chemical safety assessment

BCF (aquatic species):
3.158 dimensionless

Additional information