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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
27 October 2017
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:
1. SOFTWARE: US EPA On-Line EPI Suite™ v. 4.11

2. MODEL (incl. version number): BCFBAF™ v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The substance is composed of structures, which are well represented within the structural analogues training data set.

6. ADEQUACY OF THE RESULT
The structural analogues are considered to adequately fall within the same domain to at least support a weight of evidence approach.
Qualifier:
according to guideline
Guideline:
other: QSAR prediction using US EPA On-Line EPI Suite™ v4.11 model BCFBAF.
Deviations:
no
Principles of method if other than guideline:
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
GLP compliance:
no
Specific details on test material used for the study:
Not applicable - QSAR
Radiolabelling:
no
Details on sampling:
Not applicable - QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR
Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR
Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF attachment below
Key result
Type:
BCF
Value:
>= 34.4 - <= 316 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: range of values for components of the UVCB substance
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
See reports attached below under 'background material'.

Validity criteria fulfilled:
yes
Conclusions:
The range of BCF values for the components of the UVCB substance is 34.4 to 316 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the results generated by the QSAR model, US EPA On-Line EPI Suite™ v. 4.11.

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR  model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and reliable documentation of the applied method is provided.

 

Within the model used, the conditions (i) through (iv) are considered to be met for the US EPA On-Line EPI Suite™v4.11 model BCFBAF

 

The structures assessed with this model were deemed to fall within the applicability domain of the model, and this is demonstrated within the relevant QPRF. The model is recognized, and referenced within ECHA’s own guidance. Due to the fact that QSAR is utilised, this study was categorised as a Klimisch level 2 study.

 

The range of BCF values for the three main components is 34.4 to 316 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the QSAR data developed.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
27 October 2017
Reliability:
3 (not reliable)
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
Justification for type of information:
1. SOFTWARE: VEGA online platform, accessible at: http://www.vega-qsar.eu/

2. MODEL (incl. version number): VEGA BCF model (CAESAR) (version 2.1.14)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The components of the UVCB substance may be out of the applicability domain of the model.

6. ADEQUACY OF THE RESULT
The components of the UVCB substance may be out of the applicability domain of the model therefore the results generated using this QSAR model are considered to be unreliable.
Qualifier:
according to guideline
Guideline:
other: QSAR prediction using BCF model (CAESAR) (version 2.1.14) (VEGA).
Deviations:
no
Principles of method if other than guideline:
The model performs provides a quantitative prediction of bioconcentration factor (BCF) in fish, given in log(L/kg). It is implemented inside the VEGA online platform, accessible at: http://www.vega-qsar.eu/

The model performs a read-across on a dataset of 860 chemicals. This dataset has been made by Istituto di Ricerche Farmacologiche Mario Negri, merging experimental data from several reliable sources, including the original dataset of the CAESAR BCF model (note that experimental values may differ from the ones in the CAESAR BCF dataset, as this new dataset has been built including more sources).
The read-across is based on the similarity index developed inside the VEGA platform; the index takes into account several structural aspects of the compounds, such as their fingerprint, the number of atoms, of cycles, of heteroatoms, of halogen atoms, and of particular fragments (such as nitro groups).
The index value ranges from 1 (maximum similarity) to 0. On the basis of this structural similarity index, the three compounds from the dataset resulting most similar to the chemical to be predicted are taken into account: the estimated BCF value is calculated as the weighted average value of the experimental values of the three selected compounds, using their similarity values as weight.
GLP compliance:
no
Specific details on test material used for the study:
Not applicable - QSAR
Radiolabelling:
no
Details on sampling:
Not applicable - QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR
Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR
Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF attachment below.
Key result
Type:
BCF
Value:
>= 6 - <= 8 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: range of values for the components of the UVCB substance
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
See report attached below under 'background material'.

Validity criteria fulfilled:
yes
Conclusions:
The range of BCF values for the components of the UVCB substance is 6 to 8 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the results generated using the QSAR model, VEGA BCF model (CAESAR) (version 2.1.14).

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and  reliable documentation of the applied method is provided.

Within the model used, the conditions (i), (iii) and (iv) are considered to be met.

The model is recognized, and referenced within ECHA’s own guidance.

Condition (ii) was not met because the components of the UVCB substance could be out of the Applicability Domain of the model.

The range of BCF values for the components of the UVCB substance is 6 to 8 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the QSAR data developed.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
27 October 2017
Reliability:
3 (not reliable)
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
Justification for type of information:
1. SOFTWARE: VEGA online platform, accessible at: http://www.vega-qsar.eu/

2. MODEL (incl. version number): VEGA BCF Meylan Model version 1.0.3

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The components of the UVCB substance may be out of the applicability domain of the model.

6. ADEQUACY OF THE RESULT
The components of the UVCB substance may be out of the applicability domain of the model therefore the results generated using this QSAR model are considered to be unreliable.
Qualifier:
according to guideline
Guideline:
other: QSAR prediction using VEGA BCF Meylan Model version 1.0.3
Deviations:
no
Principles of method if other than guideline:
The model performs provides a quantitative prediction of bioconcentration factor (BCF) in fish, given in log(L/kg). It is implemented inside the VEGA online platform, accessible at: http://www.vega-qsar.eu/

The model performs a read-across on a dataset of 860 chemicals. This dataset has been made by Istituto di Ricerche Farmacologiche Mario Negri, merging experimental data from several reliable sources, including the original dataset of the CAESAR BCF model (note that experimental values may differ from the ones in the CAESAR BCF dataset, as this new dataset has been built including more sources).
The read-across is based on the similarity index developed inside the VEGA platform; the index takes into account several structural aspects of the compounds, such as their fingerprint, the number of atoms, of cycles, of heteroatoms, of halogen atoms, and of particular fragments (such as nitro groups).
The index value ranges from 1 (maximum similarity) to 0. On the basis of this structural similarity index, the three compounds from the dataset resulting most similar to the chemical to be predicted are taken into account: the estimated BCF value is calculated as the weighted average value of the experimental values of the three selected compounds, using their similarity values as weight.
GLP compliance:
no
Specific details on test material used for the study:
Not applicable - QSAR
Radiolabelling:
no
Details on sampling:
Not applicable - QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR
Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR
Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF attachment below.
Key result
Type:
BCF
Value:
>= 136 - <= 412 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: range of values for the components of the UVCB substance
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
See report attached below under 'background material'.

Validity criteria fulfilled:
yes
Conclusions:
The range of BCF values for the components of the UVCB substance is 136 to 412 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the results generated using the QSAR model, VEGA BCF Meylan Model version 1.0.3.

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and  reliable documentation of the applied method is provided.

Within the model used, the conditions (i), (iii) and (iv) are considered to be met.

The model is recognized, and referenced within ECHA’s own guidance.

Condition (ii) was not met because the components of the UVCB substance could be out of the Applicability Domain of the model.

The range of BCF values for the components of the UVCB substance is 136 to 412 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the QSAR data developed.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
27 October 2017
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
Justification for type of information:
1. SOFTWARE: VEGA online platform, accessible at: http://www.vega-qsar.eu/

2. MODEL (incl. version number): BCF model (KNN/Read-Across) 1.1.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The structural analogues are considered to adequately fall within the same domain to at least support a weight of evidence approach, however, three of thenine components of the substance may be out of the applicability domain of the model.

6. ADEQUACY OF THE RESULT
The structural analogues are considered to adequately fall within the same domain to at least support a weight of evidence approach.
Qualifier:
according to guideline
Guideline:
other: QSAR prediction using BCF model (KNN/Read-Across) 1.1.0 (VEGA).
Deviations:
no
Principles of method if other than guideline:
The model performs a read-across and provides a quantitative prediction of bioconcentration factor (BCF) in fish, given in log(L/kg). It is implemented inside the VEGA online platform, accessible at: http://www.vega-qsar.eu/

The model performs a read-across on a dataset of 860 chemicals. This dataset has been made by Istituto di Ricerche Farmacologiche Mario Negri, merging experimental data from several reliable sources, including the original dataset of the CAESAR BCF model (note that experimental values may differ from the ones in the CAESAR BCF dataset, as this new dataset has been built including more sources).
The read-across is based on the similarity index developed inside the VEGA platform; the index takes into account several structural aspects of the compounds, such as their fingerprint, the number of atoms, of cycles, of heteroatoms, of halogen atoms, and of particular fragments (such as nitro groups).
The index value ranges from 1 (maximum similarity) to 0. On the basis of this structural similarity index, the three compounds from the dataset resulting most similar to the chemical to be predicted are taken into account: the estimated BCF value is calculated as the weighted average value of the experimental values of the three selected compounds, using their similarity values as weight.
GLP compliance:
no
Specific details on test material used for the study:
Not applicable - QSAR
Radiolabelling:
no
Details on sampling:
Not applicable - QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR
Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR
Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF attachment below.
Key result
Type:
BCF
Value:
>= 8.3 - <= 13.5 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: range of values for the components of the UVCB substance
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
See report attached below under 'background material'.

Validity criteria fulfilled:
yes
Conclusions:
The range of BCF values for the components of the UVCB substance is 8.3 to 13.5 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the results generated using the QSAR model, VEGA BCF model (KNN/Read-Across) 1.1.0.

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and  reliable documentation of the applied method is provided.

Within the model used, the conditions (i), (iii) and (iv) are considered to be met.

The model is recognized, and referenced within ECHA’s own guidance.

Condition (ii) was not met for three of the nine possible components of the UVCB substance; these three components could be out of the Applicability Domain of the model.

The range of BCF values for the components of the UVCB substance is 8.3 to 13.5 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the QSAR data developed.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
30 October 2017
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:
1. SOFTWARE: US EPA T.E.S.T. (version 4.2) (Toxicity Estimation Software Tool)

2. MODEL (incl. version number): US EPA T.E.S.T. (version 4.2)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
QSAR has been conducted using the SMILES codes for all the structures present in the substance:
Where R1 and R2 = –C9H19 : O=C(OCCCCCCC(C)C)CCCCC(=O)OCCCCCCC(C)C
Where R1 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCCC(C)C
Where R1 = –C9H19 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCC(C)C)OCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCC(C)C)OCCCCCCCC(C)C
Where R1 = –C10H21 and R2 = –C11H23 : O=C(OCCCCCCCCC(C)C)CCCCC(=O)OCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C10H21 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCCC
Where R1 = –C9H19 and R2 = –C11H23 : O=C(CCCCC(=O)OCCCCCCCCC)OCCCCCCCCC(C)C
Where R1 = –C11H23 and R2 = –C9H19 : O=C(CCCCC(=O)OCCCCCCCCC(C)C)OCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No QMRF is available.. The model is recognized, and referenced within ECHA’s own guidance.

5. APPLICABILITY DOMAIN
The substance is composed of structures, which are well represented within the structural analogues training data set.

6. ADEQUACY OF THE RESULT
The structural analogues are considered to adequately fall within the same domain to at least support a weight of evidence approach.
Qualifier:
according to guideline
Guideline:
other: QSAR prediction using US EPA T.E.S.T. (version 4.2.1) (Toxicity Estimation Software Tool)
Deviations:
no
Principles of method if other than guideline:
The model performs a read-across and provides a quantitative prediction of bioconcentration factor (BCF) in fish, given in log(L/kg).
GLP compliance:
no
Specific details on test material used for the study:
Not applicable - QSAR
Radiolabelling:
no
Details on sampling:
Not applicable - QSAR
Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Not applicable - QSAR
Test organisms (species):
other: Not applicable - QSAR
Details on test organisms:
Not applicable - QSAR
Route of exposure:
other: Not applicable - QSAR
Test type:
other: Not applicable - QSAR
Water / sediment media type:
not specified
Hardness:
Not applicable - QSAR
Test temperature:
Not applicable - QSAR
pH:
Not applicable - QSAR
Dissolved oxygen:
Not applicable - QSAR
TOC:
Not applicable - QSAR
Salinity:
Not applicable - QSAR
Details on test conditions:
Not applicable - QSAR
Nominal and measured concentrations:
Not applicable - QSAR
Details on estimation of bioconcentration:
Please refer to QPRF attachment below
Key result
Type:
BCF
Value:
>= 18.89 - <= 36.16 L/kg
Basis:
other: QSAR
Calculation basis:
other: QSAR
Remarks on result:
other: range of values for components of the UVCB substance
Details on kinetic parameters:
Not applicable - QSAR
Metabolites:
Not applicable - QSAR
Results with reference substance (positive control):
Not applicable - QSAR
Details on results:
See reports attached below under 'background material'.

Validity criteria fulfilled:
yes
Conclusions:
The range of BCF values for the components of the UVCB substance is 18.89 to 36.16 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the results generated by the QSAR model, US EPA T.E.S.T. (version 4.2.1) (Toxicity Estimation Software Tool).

Executive summary:

It is understood that Annex XI, section 1.3 allows adaptation of the standard testing requirements by making use of (Q)SAR only if the following conditions are met:

(i) results are derived from a (Q)SAR  model whose scientific validity has been established,

(ii) the substance falls within the applicability domain of the (Q)SAR model,

(iii) results are adequate for the purpose of classification and labelling and/or risk assessment, and

(iv) adequate and reliable documentation of the applied method is provided.

 

Within the model used, the conditions (i) through (iv) are considered to be met for the US EPA T.E.S.T. (version 4.2.1) (Toxicity Estimation Software Tool).

 

The structures assessed with this model were deemed to fall within the applicability domain of the model, and this is demonstrated within the relevant QPRF. The model is recognized, and referenced within ECHA’s own guidance. Due to the fact that QSAR is utilised, this study was categorised as a Klimisch level 2 study.

 

The range of BCF values for the three main components is 18.89 to 36.16 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of the QSAR data developed.

Description of key information

The BCF values for the components of the UVCB substance, diisodecyl adipate, were estimated using the following five QSAR models:

US EPA On-Line EPI Suite™ v. 4.11 BCFBAF™ v3.01

US EPA T.E.S.T. (version 4.2.1) (Toxicity Estimation Software Tool)

VEGA BCF model (KNN/Read-Across) (version 1.1.0)

VEGA BCF model (CAESAR) (version 2.1.14)

VEGA BCF Meylan Model (version 1.0.3)

The results obtained using the CAESAR and Meylam models were considered to be unreliable.

QSAR model, US EPA On-Line EPI Suite™ v. 4.11: The range of BCF values for the components of the UVCB substance is 34.4 to 316 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of these results.

US EPA T.E.S.T. (version 4.2.1) (Toxicity Estimation Software Tool): The range of BCF values for the components of the UVCB substance is 18.89 to 36.16 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of these results.

VEGA BCF model (KNN/Read-Across) 1.1.0: The range of BCF values for the components of the UVCB substance is 8.3 to 13.5 L/kg wet-wt. The substance is not considered to be bioaccumulative on the basis of these results.

Key value for chemical safety assessment

BCF (aquatic species):
412 L/kg ww

Additional information

The substance is also considered to be not bioaccumulative due to its rapid metabolism. After uptake by fish, it expected that the substance will undergo rapid hydrolysis, catalysed by carboxylesterases, to adipic acid and the corresponding alcohols. The alcohols will be further oxidized to fatty acids; fatty acids act as sources of energy for fish by undergoing further metabolism. Adipic acid does not have the potential to accumulate in adipose tissue due to its low log Pow. In addition, steric hindrance will limit the bioaccumulative potential of diisodecyl adipate.