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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
BCFBAF v3.01, Arnot-Gobas method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01

Full reference and details of the used formulas can be found in:
1. Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and
Combinatorial Science 22: 337-345.

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
other: aqueous and dietary
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 Kow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5) (estimated, KOWWIN v.1.68)
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 1
Type:
other: log BCF
Value:
-0.049 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 1
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 4
Type:
other: log BCF
Value:
-0.049 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 4
Type:
BCF
Value:
0.893 L/kg
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 5
Type:
other: log BCF
Value:
-0.049 dimensionless
Basis:
whole body w.w.
Remarks on result:
other: including biotransformation, upper trophic
Remarks:
Constituent 5

For detailed information on the results please refer to the attached report.

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
BCFBAF v3.01, regression-based method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: BCFBAF v3.01

Full reference and details of the used formulas can be found in:
1. Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie.  1997.  "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
2. Meylan,WM, Howard,PH, Boethling,RS et al. 1999.  Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient.Environ. Toxicol. Chem. 18(4): 664-672 (1999).

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justific ation for type of information', 'Attached justification' and/or 'overall remarks'
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 Kow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5) (estimated, KOWWIN v.1.68)
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
BCF
Value:
3.16 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5

For detailed information on the results please refer to the attached report.

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.3

2. MODEL (incl. version number)
CAESAR v 2.1.14

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.3
- Model(s) used: CAESAR BCF Model version 2.1.14

Full reference and details of the used formulas can be found in:
Zhao, C., Boriani, E., Chana, A., Roncaglioni,A., Benfenati, E. A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). Chemosphere (2008), 73, 1701-1707.
Lombardo A, Roncaglioni A, Boriani E, Milan C, Benfenati E. Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish. Chemistry Central Journal (2010), 4 (Suppl 1).
Todeschini R. and Consonni V., Molecular Descriptors for Chemoinformatics, Wiley-VCH, (2009).

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, CAESAR v 2.1.14
- Result based on calculated log Pow of: 10.69 (Constituent 1) / 11.33 (Constituent 4) / 10.02 (Constituent 5)

Type:
BCF
Value:
1 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
other: log BCF
Value:
0.01 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
BCF
Value:
0.98 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
other: log BCF
Value:
-0.01 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
BCF
Value:
1 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5
Type:
other: log BCF
Value:
0.06 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5

For detailed information on the results please refer to the attached report.

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.3

2. MODEL (incl. version number)
BCF KNN/Read-Across v1.1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
1. SOFTWARE
Vega version 1.1.3

2. MODEL (incl. version number)
BCF KNN/Read-Across v1.1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
GLP compliance:
no
Vehicle:
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: VegaNIC version 1.1.3, BCF KNN/Read-Across version 1.1.0
Type:
other: log BCF
Value:
1.41 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
other: log BCF
Value:
1.45 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
other: log BCF
Value:
1.37 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5

For detailed information on the results please refer to the attached report.

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The predicted molecules are not fully compliant within the applicability domain of the model. However, this calculation is used in a weight of evidence approach, inaccordance with REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified. For more details see section `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.3

2. MODEL (incl. version number)
BCF Meylan Model v1.0.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.
Qualifier:
according to guideline
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.3
- Model(s) used: BCF Meylan Model version 1.0.3

Full reference and details of the used formulas can be found in:
Meylan W.M., Howard P.H., Boethling R.S. et al. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water
Partition Coefficient. 1999, Environ. Toxicol. Chem. 18(4): 664-672

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Vehicle:
no
Test organisms (species):
other: Fish
Route of exposure:
aqueous
Justification for method:
minimised test method used to support BCF estimates based on QSAR
Test type:
other: calculation
Water / sediment media type:
natural water: freshwater
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
- Estimation software: Vega version 1.1.3, Meylan Model version 1.0.3
- Result based on calculated log Pow of: 20.51 (Constituent 1) / 22.47 (Constituent 4) / 18.54 (Constituent 5)

Type:
BCF
Value:
3 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 1
Type:
BCF
Value:
3 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 4
Type:
BCF
Value:
3 L/kg
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5
Type:
other: log BCF
Value:
0.5 dimensionless
Basis:
whole body w.w.
Remarks on result:
other:
Remarks:
Constituent 5

For detailed information on the results please refer to the attached report.

Description of key information

BCF = 0.89 – 28.18 L/kg (QSARs with EPI Suite v4.11 and VEGA v1.1.3)

log BCF = -0.05 – 1.45 (QSARs with EPI Suite v4.11 and VEGA v1.1.3)

Key value for chemical safety assessment

Additional information

There are no experimental studies available, in which the bioaccumulation potential of Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) was assessed. For animal welfare reasons, the potential for bioaccumulation was predicted with five different (Q)SAR models in terms of the bioconcentration factor (BCF, in L/kg) for aquatic organisms. The following models were applied:

-       EPI Suite v4.11, BCFBAF v.3.01 regression-based estimate

-       EPI Suite v4.11, BCFBAF v.3.01 Arnot-Gobas including biotransformation for fish (upper trophic)

-       VEGA v1.1.3, CAESAR v2.1.14

-       VEGA v1.1.3, Meylan v1.0.3

-       VEGA v1.1.3, KNN/Read-Across v.1.1.0

Since Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) is a UVCB substance, BCF values were predicted for the three main constituents. The obtained (Q)SAR results are summarized in Table 1.

The three constituents were not compliant with the applicability domains of the models (for more details see section “overall remarks, attachments” in the respective robust study summaries). However, all constituents have very high log Kow values (log Kow > 10) and do not belong to particular categories of substances whose bioaccumulation behavior is explained by factors other than log Kow. Therefore, the high log Kow values estimated for these constituents lead to a decrease in their biaccumulation potential, in accordance with the obtained low BCF predictions. Furthermore, VEGA-CAESAR model found carbonyl-related structural features which were usually related to high hydrophilicity and present in non-bioaccumulative compounds of the model training set. Consequently, the BCF predictions of all constituents are considered acceptable in a weight-of-evidence approach according to REACh regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

 

According to section 1 of Annex XIII to the REACH regulation (EC) No 1907/2006, a substance fulfills the bioaccumulation criterion (B) when the BCF in aquatic species is > 2000 L/kg and fulfills the ”very bioaccumulative” criterion (vB) when the BCF in aquatic species is > 5000 L/kg.

All models consistently predicted BCF values of clearly < 2000 L/kg (maximum BCF value of 28.18), which, considered collectively, is deemed a sufficiently reliable indication that the substance is not likely to fulfill the criterion for “bioaccumulative” (B) or “very bioaccumulative” (vB).

 

Therefore, based on the predicted bioconcentration factors for aquatic organisms, it is concluded that Fatty acids, montan-wax, stearyl esters (CAS 68308-30-5) has a low potential for bioaccumulation.

Table 1. Summary of QSAR predictions for the bioaccumulation potential of the target substance.

model

constituent 1

constituent 4

constituent 5

 

C44 H88 O2

Mw = 649.19

C48 H96 O2

Mw = 705.30

C40 H80 O2

593.08

EPI Suite

 

 

 

BCFBAF v3.01

regression-based

log BCF = 0.50

BCF = 3.16 L/kg wet-wt

outside AD

log BCF = 0.50

BCF = 3.16 L/kg wet-wt

outside AD

log BCF = 0.50

BCF = 3.16 L/kg wet-wt

outside AD

BCFBAF v3.01

Arnot-Gobas, upper trophic

log BCF/BAF = -0.05

BCF/BAF = 0.89 L/kg wet-wt

outside AD

log BCF/BAF = -0.05

BCF/BAF = 0.89 L/kg wet-wt

outside AD

log BCF/BAF = -0.05

BCF/BAF = 0.89 L/kg wet-wt

outside AD

VEGA

 

 

 

CAESAR v2.1.14

log BCF = 0.01

BCF = 1.0 L/kg

outside AD

structural alert: C=O

log BCF = -0.01

BCF = 0.98 L/kg

outside AD

structural alert: C=O

log BCF = 0.06

BCF = 1.0 L/kg

outside AD

structural alert: C=O

Meylan v1.0.3

log BCF = 0.5

BCF = 3.0 L/kg

outside AD

log BCF = 0.5

BCF = 3.0 L/kg

outside AD

log BCF = 0.5

BCF = 3.0 L/kg

outside AD

KNN/Read-Across v1.1.0

log BCF = 1.41

outside AD

log BCF = 1.45

outside AD

log BCF = 1.37

outside AD