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Diss Factsheets
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EC number: 443-870-0 | CAS number: 163520-33-0
- 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
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach or as a supporting study, in accordance to the 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 field “overall remarks, attachments”.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.5
2. MODEL (incl. version number)
BCF model (Arnot-Gobas) v1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information on materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in the "Overall remarks, attachments" section.
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 v1.1.5
- Model(s) used: Arnot-Gobas v1.0.0
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 'Justification 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: Vega v1.1.5, BCF model (Arnot-Gobas) v1.0.0
- Result based on measured log Pow of: 3.91 - Type:
- BCF
- Value:
- 26 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Type:
- other: log BCF
- Value:
- 1.42 dimensionless
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, upper trophic
- Type:
- BCF
- Value:
- 35 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, mid trophic
- Type:
- other: log BCF
- Value:
- 1.54
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, mid trophic
- Type:
- BCF
- Value:
- 38 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, lower trophic
- Type:
- other: log BCF
- Value:
- 1.58
- Basis:
- whole body w.w.
- Remarks on result:
- other: including biotransformation, lower trophic
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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 detail see field `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.5
2. MODEL (incl. version number)
BCF 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:
- - Software tool(s) used including version: Vega v1.1.5
- Model(s) used: BCF Read-Across version 1.1.0
Full reference and details of the used formulas can be found in:
Manganaro, A., Pizzo, F., Lombardo, A., Pogliaghi, A., Benfenati, E., 2016. Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm. Chemosphere 144, 1624–1630.
- 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
- 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 1.1.5, BCF Read-Across version 1.1.0 - Type:
- other: log BCF
- Value:
- 1.76 L/kg
- Basis:
- whole body w.w.
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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 detail see field `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.5
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 v1.1.5
- 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).
R. Todeschini and V. Consonni (2009) Molecular Descriptors for Chemoinformatics, Wiley-VCH U.S.
- 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 1.1.5, CAESAR v 2.1.14
- Result based on calculated log Pow of: 2.93 - Type:
- BCF
- Value:
- 24 L/kg
- Basis:
- whole body w.w.
- Type:
- other: Log BCF
- Value:
- 1.39 dimensionless
- Basis:
- whole body w.w.
- 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 substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the 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 detail see field `overall remarks, attachments´.
- Justification for type of information:
- 1. SOFTWARE
Vega version 1.1.5
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 v1.1.5
- 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 1.1.5, Meylan Model version 1.0.3
- Result based on calculated log Pow of: 3.91 - Type:
- BCF
- Value:
- 177 L/kg
- Basis:
- whole body w.w.
- Type:
- other: Log BCF
- Value:
- 2.25 dimensionless
- Basis:
- whole body w.w.
Referenceopen allclose all
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
For detailed information on the results please refer to the attached report.
Description of key information
BCF = 24 - 177 L/kg (VEGA 1.1.5; Meylan Model v1.0.3/CAESAR v2.1.14/Arnot-Gobas v1.1.5)
Log BCF 1.39 - 2.25 (VEGA 1.1.5; Meylan Model v1.0.3/CAESAR v2.1.14/BCF KNN/Read-Across v1.1.0/Arnot-Gobas v1.1.5)
Key value for chemical safety assessment
Additional information
In accordance with column 2 of Annex IX 9.3.2 of EC 1907/2006 bioaccumulation testing in aquatic species is not required as the substance has a low potential for bioaccumulation. The test substance will be hydrolysed within a few days in the relevant pH range (DT50 = 2.3 d; pH 7, 25 °C) and the log Pow values of the hydrolysis products are far below 3 (-2.81 (pH 10) to - 0.18 (pH 4)). At an even higher pH, the log Pow can also be assumed to be negative due to salt formation The log Pow of the target compound itself is below 4.5 (log Pow = 3.80). Simulation studies showed that the substance is quickly eliminated from both water body and sediment, with hydrolysis to the free acid and further biodegradation of this hydrolysis product. DT50 values of 0.19 and 1.5 days at 20 °C (recalculated to 0.4 and 3.2 days at 12 °C) were obtained based on data from soil and water/sediment systems from Europe and the US. Thus, it is not likely that they can be found in the aquatic environment in high concentrations. Furthermore, the estimated low potential for bioaccumulation was supported in a weight of evidence approach by using quantitative structure-activity relationship analysis (QSAR), in accordance to the 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. QSAR model calculations resulted in a BCF ranging from 24 L/kg to 177 L/kg (VEGA 1.1.5; Meylan Model v1.0.3/CAESAR v2.1.14/Arnot-Gobas v1.1.5) and a log BCF ranging from 1.39 to 2.25 (VEGA 1.1.5; Meylan Model v1.0.3/CAESAR v2.1.14/BCF KNN/Read-Across v1.1.0/Arnot-Gobas v1.1.5). The results generated by the Arnot-Gobas model are in line with the expectations, the BCF decreases consistently with increasing biotransformation trophic level: 38 L/Kg (lower trophic) > 35 L/Kg (mid trophic) > 26 L/Kg (upper trophic).
Overall, the similarity indexes calculated by Vega show that the training sets used to build the four models used for the evaluation do not include molecules with a high structural similarity to the target compound isoxadifen-ethyl (this was further confirmed by checking the structures of the reported molecules).
However, the most similar molecule identified in the dataset of the KNN model shares similar structural features with isoxadifen-ethyl. The KNN model generated a good prediction for this molecule (difference between experimental and predicted log BCF was < 0.5). Indeed, Vega assigned a higher reliability to this estimation, compared to those generated by the other models. It is concluded that the predicted log BCF = 1.76 (BCF = 57.5 L/Kg) can be considered as a reliable indication that the BCF of the target molecule is < 2000 L/Kg. Therefore, based on the given data, it can be concluded that the bioaccumulation potential of the target compound isoxadifen-ethyl is low and no further tests are necessary.
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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