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EC number: 812-491-6 | CAS number: 1312943-23-9
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
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:
- supporting study
- 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
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - Details on estimation of bioconcentration:
- BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
- Key result
- Type:
- BCF
- Value:
- >= 0.95 - <= 433.9 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Details on results:
- The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in Table 1.
- Validity criteria fulfilled:
- yes
- Remarks:
- See QPRF
- Conclusions:
- The predicted BCF of the representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.95 to 433.9 L/kg w.w.
- Executive summary:
The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.95 to 433.9 L/kg w.w.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - Details on estimation of bioconcentration:
- BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
- Key result
- Type:
- BCF
- Value:
- >= 0.89 - <= 433.9 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Details on results:
- The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in table 1.
- Validity criteria fulfilled:
- yes
- Remarks:
- See QPRF
- Conclusions:
- The BCF of representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.89 to 433.9 L/kg w.w.
- Executive summary:
The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.89 to 433.9 L/kg w.w.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - Details on estimation of bioconcentration:
- BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
- Key result
- Type:
- BCF
- Value:
- >= 0.893 - <= 3.162 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Details on results:
- The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in table 1.
- Validity criteria fulfilled:
- yes
- Remarks:
- See QPRF
- Conclusions:
- The BCF of representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.89 to 3.16 L/kg w.w.
- Executive summary:
The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.89 to 3.16 L/kg w.w.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BCFBAF v3.10
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - Details on estimation of bioconcentration:
- BCF was determined using the BCFBAF model, part of EPISuite, based on the SMILES code and estimated Log Kow. The methodology of the calculation is detailed in the associated QMRF.
- Key result
- Type:
- BCF
- Value:
- >= 0.893 - <= 266 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR
- Details on results:
- The BCF for each identified structure was determined using the QSAR BCFBAF v3.01; the results are detailed in table 1.
- Validity criteria fulfilled:
- yes
- Remarks:
- See QPRF
- Conclusions:
- The BCF of representative components of the test item, based on the SMILES codes and associated Log Kow values, were in the range of 0.893 to 266 L/kg w.w.
- Executive summary:
The BCF of the test item was determined using the BCFBAF v3.01 QSAR, part of the EPISuite model based on the SMILES codes of representative constituents and the associated log Kow. The BCF of the identified components of the test item were in the range of 0.893 to 266 L/kg w.w.
Referenceopen allclose all
Table 1: Bioconcentration Factor (BCF)
Chemical Formula |
Model |
Sub-Model |
BCF (L/kg w.w.) |
C31H48N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
266.2 |
Arnot-Gobas Method |
433.9 |
||
C39H64N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
12.5 |
Arnot-Gobas Method |
0.95 |
||
C35H56N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
29 |
Arnot-Gobas Method |
6.085 |
BCF = 0.95 – 433.9 L/kg w.w.
Table 1: Bioconcentration Factor (BCF)
Chemical Formula |
Model |
Sub-Model |
BCF (L/kg w.w.) |
C31H48N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
266.2 |
Arnot-Gobas Method |
433.9 |
||
C41H68N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
4.12 |
Arnot-Gobas Method |
0.90 |
||
C51H88N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
3.16 |
Arnot-Gobas Method |
0.89 |
BCF = 0.89 – 433.9 L/kg w.w.
Table 1: Bioconcentration Factor (BCF)
Chemical Formula |
Model |
Sub-Model |
BCF (L/kg w.w.) |
C47H78N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
3.16 |
Arnot-Gobas Method |
0.89 |
||
C51H84N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
3.16 |
Arnot-Gobas Method |
0.89 |
||
C51H86N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
3.16 |
Arnot-Gobas Method |
0.89 |
||
C51H88N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
3.16 |
Arnot-Gobas Method |
0.89 |
BCF = 0.89 – 3.16 L/kg w.w.
Table 1: Bioconcentration Factor (BCF)
Chemical Formula |
Model |
Sub-Model |
BCF (L/kg w.w.) |
C31H48N4O2 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
266 |
Arnot-Gobas Method |
1.33 |
||
C52H74N8O4 |
EPISuite v4.11; BCFBAF v3.01 |
Regression-based Estimate |
11.6 |
Arnot-Gobas Method |
0.893 |
BCF = 0.893 – 266 L/kg w.w.
Description of key information
No experimental bioaccumulation data are available for MDI category substances. Tier 1 BCF screening calculations have been performed using the QSAR BCFBAF v2.01 (US EPA 2010). Representative components of the three substance being registered at >10 tpa have predicted BCF values <2000 L/kg w.w, indicating that these substances are not bioaccumulative.
Additionally, MDI category substances only occur in a grease base and, in realistic use scenarios, the formulated greases are specifically designed to minimise leaching of the thickener. The isolated thickeners are estimated to have a water solubility of less than 0.01 mg/L and have high log octanol-water partition coefficients. On this basis, MDI category substances are expected to reside within the grease base oil matrix and hence are not anticipated to be bioaccessible.
Key value for chemical safety assessment
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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