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Diss Factsheets
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EC number: 695-878-0 | CAS number: 1283129-18-9
- 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
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:
- key study
- Study period:
- 2022
- 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
EPI Suite 4.1
2. MODEL (incl. version number):
BCFBAF v3.01.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The sub-models in BCFBAF v3.01 require chemical structure as SMILES as input. It also uses Log Kow as its main descriptor, which is generated with KOWWIN v1.68 if an experimental value is not available.
The SMILES code of the substance and Log Kow used by the model are available in the attached QPRF.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
The structure of the modeled compound was well represented in the BCFBAF v3.01 sub-models. The modeled compound was within the sub-model's molecular weight and Log Kow ranges. See attached QPRF.
6. ADEQUACY OF THE RESULT
The main purpose of this QSAR analysis was to assess the bioaccumulation potential of the substance. The predicted BCF value using the KOWWIN estimated Log Kow value of 11.46, was equal to 87.1. Based on the estimated BCF value, the substance is not considered to meet the B assessment criterion and is considered not B/vB. Overall, the prediction can be considered appropriate for use within the bioaccumulation assessment. See attached QPRF. - Principles of method if other than guideline:
- Estimation of the bioconcentration factor in fish using BCFBAF v3.01.
BCFBAF v3.01 contains a number of sub-models through which the following endpoints can be estimated:
Model 1 - Bioconcentration factor (BCF): calculates a generic BCF for fish based on a linear regression model
Model 2 - Biotransformation (kM): estimates the biotransformation rate of a substance in fish, represents the elimination of a compound in fish through biotransformation. This estimation is used for the calculation in Model 3.
Model 3 - Arnot-Gobas BAF-BCF: calculates BCF and BAF (bioaccumulation factor) in fish for three different trophic levels (low, mid and upper) using a food-web model that includes biotransformation in fish as an elimination pathway. Values without biotransformation are also provided for the upper trophic level. - GLP compliance:
- no
- Details on test organisms:
- BCF calculations in BCFBAF v3.01 are made for fish. Depending on the model, fish of different trophic levels (low, mid and upper) are included.
- Key result
- Type:
- BCF
- Value:
- 87.1 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- other: QSAR estimation
- Remarks on result:
- other: using a log Kow of 11.46 (generated by KOWWIN)
- Details on results:
- For detailed description on the model and its applicability, see QPRF
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF for the test substance was estimated using the regression-based method implemented within the BCF/BAF v3.01 of EPI-Suite.
For the final estimation, the Log Kow value of 11.46 as estimated using the KOWWIN model was used, which resulted in a BCF value of 87.1 (i.e., greatly below the cutoff criterion to consider a substance as bioaccumulative). Hence, the modeled compound is considered as not B/vB.
Reference
Using the experimental Log Kow of >7.0, the modeled BCF value of 1.06 x 104 was very high, yet considered unreliable due to the nature of the experimental Log Kow value (i.e., expressed as "greater than" due to the limitations of the used methodology). Using the Log Kow value of 11.46 as estimated using the KOWWIN model, the resulting BCF value was only 87.1 (i.e., greatly below the cutoff criterion to consider a substance as bioaccumulative). This value suggests that the test substance should not be considered bioaccumulative. Since the Log Kow value estimated using KOWWIN is more realistic than the experimental value (see above, as well as the QPRF documentation), and T003422 was also found to fall within the applicability domain of KOWWIN, the BCF value of 87.1 is considered more realistic as well. As such, T003422 is considered not bioaccumulative, based on its predicted BCF being much lower than the B assessment criterion of 2000.
Description of key information
The BCF for the test substance was estimated using the regression-based method implemented within the BCF/BAF v3.01 of EPI-Suite.
Using the experimental Log Kow of >7.0, the modeled BCF value of 1.06 x 104 was very high, yet considered unreliable due to the nature of the experimental Log Kow value (i.e., expressed as "greater than" due to the limitations of the used methodology). Using the Log Kow value of 11.46 as estimated using the KOWWIN model, the resulting BCF value was only 87.1 (i.e., greatly below the cutoff criterion to consider a substance as bioaccumulative). This value suggests that the test substance should not be considered bioaccumulative. Since the Log Kow value estimated using KOWWIN is more realistic than the experimental value, and T003422 was also found to fall within the applicability domain of KOWWIN, the BCF value of 87.1 is considered more realistic as well. As such, T003422 is considered not bioaccumulative, based on its predicted BCF being much lower than the B assessment criterion of 2000.
Key value for chemical safety assessment
- BCF (aquatic species):
- 87.1 L/kg ww
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.
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