Registration Dossier
Registration Dossier
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EC number: 248-299-9 | CAS number: 27178-16-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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.
Referenceopen allclose all
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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