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Diss Factsheets
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EC number: 269-041-1 | CAS number: 68186-45-8
- 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
Endpoint summary
Administrative data
Link to relevant study record(s)
Description of key information
Based on the available weight of evidence information, the test substance is expected to be having a low absorption potential through oral, low to moderate absorption potential through dermal and moderate to high absorption potential through inhalation route. Based on QSAR predictions, it is likely to undergo aliphatic hydroxylations as the first metabolic reaction. Further, based on the estimated BCF value, it is likely to have low bioaccumulation potential.
Key value for chemical safety assessment
- Bioaccumulation potential:
- low bioaccumulation potential
- Absorption rate - oral (%):
- 50
- Absorption rate - dermal (%):
- 50
- Absorption rate - inhalation (%):
- 100
Additional information
ABSORPTION:
Oral absorption
Based on physicochemical properties:
According to REACH guidance document R7.C (May 2014), oral absorption is maximal for substances with molecular weight (MW) 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, mono- and di- C8-10 PSE, is a UVCB substance, having a MW of ranging from 210.21.56-378.54 g/mol for the major constituents (average: 294.37 g/mol). The substance is a liquid, withlow water solubility of 28 mg/L at 20°C (based on CMC) and a high estimated log Kow of 4.71.
Based on the R7.C indicative criteria, theoral uptake of the constituents of the test substance is assessed to be low, given the average MW not exceeding 500,low water solubility and high log Kow values.
Conclusion:Overall, based on the above information, the test substance can be expected to overall have low absorption potential through the oral route. However, as a conservative approach a default value of 50% has been considered for the risk assessment.
Dermal absorption
Based on physicochemical properties:
According to REACH guidance document R7.C (ECHA, 2017), dermal absorption is maximal for substances having MW below 100 together with log Kow values ranging between 2 and 3 and water solubility in the range of 100-10,000 mg/L. Substances with MW above 500 are considered to be too large to penetrate skin. Further, dermal uptake is likely to be low for substances with log P values <0 or <-1, as they are not likely to be sufficiently lipophilic to cross thestratum corneum (SC). Similarly, substances with water solubility below 1 mg/L are also likely to have low dermal uptake, as the substances must be sufficiently soluble in water to partition from the SC into the epidermis.
The test substance is liquid, with an MW exceeding 100 g/mol, low water solubility and an estimated log Kow greater than 3. This suggests that the test substance is likely to have a low penetration potential through the skin.
Based on QSAR prediction:
The two well-known parameters often used to characterise percutaneous penetration potential of substances are the dermal permeability coefficient (Kp[1]) and maximum flux (Jmax). Kp reflects the speed with which a chemical penetrates across SC and Jmax represents the rate of penetration at steady state of an amount of permeant after application over a given area of SC. Out of the two, although Kp is more widely used in percutaneous absorption studies as a measure of solute penetration into the skin. However, it is not a practical parameter because for a given solute, the value of Kp depends on the vehicle used to deliver the solute. Hence, Jmax i.e., the flux attained at the solubility of the solute in the vehicle is considered as the more useful parameter to assess dermal penetration potential as it is vehicle independent (Robert and Walters, 2007).
In the absence of experimental data, Jmax can be calculated by multiplying the estimated water solubility with the Kp values from DERMWIN v2.01 application of EPI Suite v4.11. The calculated Jmax of the major constituents were found to range from 0.028 to 8.75 μg/cm2/h leading to a weighted average of 4.66 μg/cm2/h (for the entire composition). As per Shen et al. 2014, the default dermal absorption for substances with Jmax values >0.1 but ≤10 μg/cm2/h, did not exceed 40%. Based on this, the test substance can be predicted to have moderate absorption potential through the dermal route.
Conclusion: Overall, based on all the available weight of evidence information, the test substance can be expected to have a low to moderate absorption potential absorption through the dermal route. Therefore, as a conservative approach a default value of 50% has been considered for the risk assessment.
Inhalation absorption
Based on physicochemical properties:
According to REACH guidance document R7.C (ECHA, 2017), inhalation absorption is maximal for substances with 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 available for absorption.
Based on experimental and estimated vapour pressure values of <100 Pa at 20°C and 0.585 Pa at 25°C respectively, overall the test substance is considered to have low volatility potential under ambient conditions. Therefore, the substance is expected neither to be available for inhalation as vapours. Further, if at all there is any inhalation exposure, considering the low water solubility of the substance, it is not expected to be retained in the mucus and almost the entire test substance amount is likely to reach the lower respiratory tract followed by absorption into the blood stream.
Conclusion: Based on the above information, if exposed the test substance can be expected to have moderate to high absorption through the inhalation route. Therefore, as a conservative approach, a default value of 100% has been considered for the risk assessment.
METABOLISM:
Based on identified literature:
An in vivo metabolic transformation study following oral or intraperitoneal administration of 14C-labelled shorter chain trialkyl ester phosphate, tributyl phosphate (TBP), revealed oxidation as the first stage metabolic process, catalysed by cytochrome P-450-dependent mono-oxygenase, at the ω or ω -1 position on the butyl chains. The hydroxyl groups generated at the ω or ω -1 position were further oxidized to produce carboxylic acids and ketones, respectively (Suzuki et al., 1984a). Following these oxidations, the oxidized alkyl moieties were removed as glutathione conjugates, which were then excreted as N –acetyl cysteine derivatives in urine (Suzuki et al., 1984b).
Based on QSAR modelling:
The above evidence is supported by the predicted metabolism for the test substance using rat liver S9 metabolism or thein vivo rat metabolism simulators of the OECD QSAR Toolbox v.3.4. According to these simulators, all the major constituents (present at >5%) are primarily predicted to undergoω or ω-1aliphatic hydroxylation as first metabolic reaction. See table in CSR for the reaction sites. For further details, refer to the RA justification.
BIOACCUMULATION:
Based on the low water solubility, stearic hindrance of diesters as well as estimated BCF values, both uptake and bioaccumulation potential is expected to be low.
EXCRETION:
Based on the MW, physico-chemical information, metabolic pathways main excretion of test substance can be expected to be via urine.
[1]Log Kp = -2.80 + 0.66 log kow – 0.0056 MW
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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