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EC number: 614-144-2 | CAS number: 67800-94-6
- 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)
Description of key information
The registration item and its relevant transformation products do not have a significant potential for bioaccumulation.
Key value for chemical safety assessment
Additional information
- Constituent 1 (CC(O)CNc1ccc(C)cc1NCCO), small size
- Constituent 2 (CC(CN(CCOCC(C)O)c1ccc(C)cc1N(CCOCC(C)O)CCOCC(C)OCC(C)O)OCC(C)O), medium size
- Constituent 3 (CC(CN(CCOCC(C)OCC(C)O)c1ccc(C)cc1N(CCOCC(C)OCC(C)O)CC(C)OCC(C)OCC(C)O)OCC(C)OCC(C)O), large size
The test substance has a log Kow < 3 (0.42 -2.3 for representative structures of the UVCB, see chapter 4.7).Calculated solubilites in octanol of the three substructures range from 2.8 to 12.3 g/L (see chapter 4.9) and are therefore well below the "unlimited" solubility of oTDA-EO-PO in water. Therefore, bioaccumulation is not expected. This assumption was confirmed by different QSAR calculations.
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and, therefore, the endpoint(s) sufficiently covered and suitable for risk assessment.
Assessment:
The substance is an UVCB substance. In accordance with Annex IX, Section 9.3.2 and Section 9.2.1.2 the assessment of bioaccumulation or bioconcentration and biodegradation of each constituent and impurity present in concentrations at or above 0.1% (w/w) must be performed. Since the substance is a polymer with ethoxylated and propoxylated components no purity (% w/w) can be stated. Therefore, the three representative chemical structures with three representative sizes (large, medium and small) were determined:
According to Regulation (EC) 1907 (2006) Annex IX, Section 9.3.2, Column 2, a study on bioaccumulation does not need to be conducted as the substance has a low potential for bioaccumulation (log Kow ≤3). However, no experimental data are available in order to assess the bioaccumulation potential of oTDA-EO-PO.
Therefore, in order to assess the biodegradation potential of oTDA-EO-PO (CAS 67800-94-6) a weight-of-evidence approach with the representative constituents was performed. Due to the lack of the experimental data for the constituents, the assessment of bioaccumulation is based on one QSAR model of CATALOGIC, three QSAR models of EPI Suite (BCFBAF) and three QSAR models of VEGA. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
The table below lists the applied (Q)SAR models, the estimated biodegradation rates and basic information on the applicability domain (AD) for the compound. Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.2.1. The selected models comply with the OECD principles for (Q)SAR models.
The following table provides results for the seven main constituents of the substance: (AD = within the Applicability Domain of the model)
Model | Constituent 1 | AD | Constituent 2 | AD | Constituent 3 | AD |
| BCF [L/kg] |
| BCF [L/kg] |
| BCF [L/kg] |
|
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3) | 186 | No | 2.63 | No | Not calculated | No |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation | 1.03 | Yes | 0.96 | Yes | 1.37 | No |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero | 1.4 | Yes | 1.26 | Yes | 3.55 | Yes |
CAESAR v2.1.14 (VEGA v1.1.3) | 2 | No | 0.06 | No | 0.06 | No |
Meylan v1.0.3 (VEGA v1.1.3) | 3 | No | 3 | No | 40 | No |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) | 3.2 | Yes | 3.2 | Yes | 2.1 | Yes |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): incl. mitigating factors | 2.88 | No | 2.45 | No | 2.7 | No |
BCF baseline model v.02.09 (OASIS Catalogic v5.11.19): not considering mitigating factors | 12.6 | No | 11.7 | No | 20 | No |
T.E.S.T. v4.2.1 (US EPA, 2016) | 3.61 | Yes | 3.62 | Yes | 4.47 | Yes |
Considering all models applied constituents of the registration item are estimated to have BCF values range between 0.06 and 186 L/kg.
- Catalogic v5.13.1 – BCF base-line model v.03.10: Several BCF calculations using the CATALOGIC v.5.13.1 BCF base-line model v03.10 are available for the substance. The BCF model calculates the BCF implicating the log Kow value and the water solubility. Furthermore, the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism are also considered by the model. Metabolism and molecular size and to a minor part also water solubility reduce the overall bioaccumulation. The reduction of the BCF is mainly due to metabolism. Besides metabolism also the low water solubility and the molecular size reduce the log BCF as estimated by the model. Both parameters are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006).The average diameters of the molecules of the Constituents 2 and 3 are higher than the critical value (19802 and 22.332 Å) indicating the bioaccumulation potential of the substance possibly to be reduced as the molecules may pass less easily through cell membranes. All in all, based on the predicted BCF values significant bioaccumulation is not to be expected in animal tissues. The test substances don’t meet the structural domain requirements of the BCF baseline model. According to OECD 305 protocol, the transformation of the parent (i.e., parent quantity) is decisive for the effect of metabolism (i.e.. the reproduction of subsequent step is less critical for the prediction of BCF). Hence, the disappearance of parent could be assumed to be reflected adequately by the model
- EPISuite v4.11 - BCFBAFv3.01: According to Meylan et al. 1997/1999, the BCF values was estimated based on a log Kow and were in the range between 2.1 and 3.2. Using the Arnot-Gobas method including biotransformation, the BCF for the upper trophic level was estimated to be in the range between 0.96 and 1,37. (BASF SE, 2019). The constituents 1 and 2 were within the applicability domain of the Meylan and Arnot & Gobas models. The Constituent 3 was not within the applicability domain of Arnot & Gobas model.
- VEGA v1.1.3. – BCF estimation models BCF KNN/Read-Across v1.1.0, CAESAR v2.1.14 and Meylan v1.0.3 were also used to calculate the BCF values for the constituents. The estimation models calculated for the constituents BCF values being in the range between 2.63 and 186 L/kg. The calculation of the BCF with KNN/Read-Across model was not possible for the constituent 3. However, all substances were not within the applicability domains of the calculation models.
- T.E.S.T. v4.2.1 (US EPA, 2016): The model is validated using statistical external validation using separate training and test data sets. The Consensus method averages the reasonable results from all applicable methods of T.E.S.T.: hierarchical clustering, single model, group contribution, FDA, and nearest neighbor. Regarding CAS 67800-94-6 the predicted BCF values from the Consensus method ranged from 3.6 to 4.5 L7kg (BASF SE, 2020). The confidence in the results is low and the substance is within the applicability domain of the model.
Hence, based on the available calculated data from the weight-of-evidence approach with main constituents, it is considered to be unlikely that the (CAS 67800-94-6) accumulates in aquatic organisms.
Assessment of relevant metabolites:
CATALOGIC BCF base-line model v03.10 (OASIS Catalogic v5.13.1) predicted no metabolites for the constituents.
Summing up the available estimated data on the bioaccumulation potential of the parent constituents and their predicted metabolites evolving from bioaccumulation, and taking into consideration mitigation factors like metabolism of organisms and the molecular size of the target substance that additionally reduce the BCF, it can be concluded that the bioaccumulation of the substance in organisms is unlikely.
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