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Diss Factsheets
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EC number: 676-712-6 | CAS number: 68890-85-7
- 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
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Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
Key value for chemical safety assessment
- Bioaccumulation potential:
- low bioaccumulation potential
- Absorption rate - oral (%):
- 100
- Absorption rate - dermal (%):
- 10
- Absorption rate - inhalation (%):
- 100
Additional information
ABSORPTION
Oral absorption
Based on physico-chemical properties
According to REACH guidance document R7.C, oral absorption is maximal for substances with molecular weights below 500. Water-soluble substances will readily dissolve into the gastrointestinal fluids. However, absorption of hydrophilic substances via passive diffusion may be limited by the rate at which the substance partitions out of the gastrointestinal fluid. Further, absorption by passive diffusion is higher at moderate log Kow values (between -1 and 4). If signs of systemic toxicity are seen after oral administration (other than those indicative of discomfort or lack of palatability of the test substance), then absorption has occurred.
The test substance is a UVCB with several constituents having molecular weights (MW) ranging from 192 to 1476 g/mol, with an average MW of 655-700 g/mol. It is a liquid with a low water solubility ranging from 35.6-68.6 mg/L and an experimental log Kow ranging from 3.9-5.2 (majority <4.5). Volatility was determined to be low (1.2E-2 Pa).
Based on the R7.C indicative criteria, oral uptake of the major constituents is assessed to be low, given their high average molecular weight (exceeding 500), low water solubility and relatively high log Kow (≥4).
Based on QSAR prediction:
Human intestinal absorption (HIA) can also be predicted for the constituents of the test substance using the Multicase model v.3.45 of OECD QSAR Toolbox v.3.4. HIA is expressed as a percentage of the oral dose absorbed from the gastrointestinal tract. Substances with HIA values of 80% are considered as well absorbed and those with values of 90% values as extensively and almost completely absorbed. An HIA of 5% indicates poor absorption.
The estimated HIA values for the major constituents of the test substance were as follows:
- TMP(PO)nDA: 87.8%
- TMP(PO)nTA: 92.3%
- TMP(PO)nTA-AA: 89.6%
- Dimers TMP(PO)nDA + TMP(PO)nTA: 87.6%
These HIA values suggest that the individual constituents of the test substance may be well absorbed through the oral route.
Conclusion:The assessment of oral absorption based on physico-chemical properties is in contradiction with that based on (Q)SAR modelling, the first suggesting low absorption whereas the latter indicates high absorption. Given this inconsistency, a default value of 100% has been retained for risk assessment purposes.
Dermal absorption
Based on physico-chemical properties
According to REACH guidance document R7.C, dermal absorption is maximal for substances with molecular weights below 500 and log Kow values ranging between 1 and 2. The constituents of the test substance have an average molecular weight of 700 g/mol and an experimental log Kow of ≥4. This suggests that the substance may not penetrate easily through skin.
Based on QSAR prediction:
The above conclusion is supported by modelling conducted with the DERMWIN v2.01 application of EPISuite v4.1. The calculated dermal permeability coefficient (Kp1) corresponded to:
- TMP(PO)nDA: 1.390E-04 cm/h
- TMP(PO)nTA: 5.520E-04 cm/h
- TMP(PO)nTA-AA: 2.290E-04 cm/h
- Dimers TMP(PO)nDA + TMP(PO)nTA: 4.910E-05 cm/h
If Kp <10-3cm/h (or 0.01 cm/h), low skin penetration should be assigned (Michael and Kenneth, 2007). Based on the calculations for the major constituents, the test substance is predicted to be absorbed slowly, with no significant systemic uptake via the dermal route.
Conclusion: Physico-chemical properties and QSAR predictions suggest that the test substance will not be absorbed significantly via skin. Therefore, a maximum of 10% dermal absorption has been applied for a conservative risk assessment.
Inhalation absorption
Based on physico-chemical properties
According to REACH guidance document R7.C, inhalation absorption is maximal for substances with a vapour pressure (VP) >25 KPa, particle size <100 μm, low water solubility and moderate log Kow values (between -1 and 4). Very hydrophilic substances may be retained within the mucus and not be available for absorption.
The test substance, because of its relatively low vapour pressure of 1.2E-2Pa at 30°C, will not be available as vapour for inhalation under ambient conditions. Also, to the best of the available knowledge, there are no spray applications (PROC 7 or 11). Therefore, the substance will neither be available for inhalation as vapour nor as aerosols.
Conclusion: Overall, based on all the available weight of evidence, the test substance is expected to have low to moderate absorption through the inhalation route. Nevertheless, a conservative default value of 100% was considered for risk assessment.
METABOLISM
Based on QSAR modelling
The metabolism of the test substance was predicted using thein vivorat metabolism and rat liver S9 metabolism simulators of OECD QSAR Toolbox v.3.4. According to these simulators, all 4 major constituents (present at >5%) are expected to undergo ester hydrolysis, resulting in the formation of acrylic acid (AA) and the corresponding alcohol derivative (see below table for the reaction sites and the predicted metabolites).
Major constituents |
Rat liver S9 metabolism simulator and in vivo rat metabolism simulator |
TMP(PO)nDA |
Predicted metabolites: TMP(PO)MA + AA |
TMP(PO)nTA |
Predicted metabolites: TMP(PO)DA + AA |
TMP(PO)nTA-AA |
Predicted metabolites: TMP(PO)DA-AA + AA |
Dimers TMP(PO)nDA + TMP(PO)nTA |
Predicted metabolites: Dimers TMP(PO)DA + TMP(PO)DA + AA |
Bioaccumulation
Based on BCF values ranging from 2.46 to 6.12 L/kg wet wt for the main constituents of the test substance (estimated using the BCF baseline model v.03.10 of LCM), the potential for bioaccumulation is considered to be low.
Excretion
Based on the high MW and low water solubility, the test substance as such is not expected to be excreted via urine. Excretion via faeces is therefore expected. Nevertheless, there will be some urinary elimination following formation of water-soluble conjugates via Phase II reactions.
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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