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Diss Factsheets
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EC number: - | CAS number: -
- 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)
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- Expert Statement
- Type of information:
- other: Expert Statement
- Adequacy of study:
- key study
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Expert Statement, no study available
- Objective of study:
- absorption
- distribution
- excretion
- metabolism
- toxicokinetics
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7c: Endpoint specific guidance
- Version / remarks:
- 2017
- Deviations:
- no
- Details on absorption:
- Bioavailability via oral route is strongly linked to physico-chemical properties of the substance. Generally, oral absorption is favoured for molecular weights below 500 g/mol. Furthermore, a relatively high water solubility of more than 100 mg/L enables the substance to readily dissolve in the gastrointestinal fluids, allowing direct uptake into the systemic circulation through aqueous pores or via carriage of the molecules across membranes with the bulk passage of water. The test item molecular weight ranges between 227 - 434 g/mol and it is moderately soluble in water up to 80 mg/L. Above this concentration the substance forms micelles under aqueous conditions. The substance is therefore expected to be well absorbed in gastro intestinal tract (GIT). Further, the substance being the sodium salt of phosphate ester derivates is expected to readily dissociate into its ionic moieties in aqueous environments such as the intestinal fluids. The small ionised molecules are expected to be well absorbed by bulk passage of water. Taken together, the physiochemical properties indicate that the test item becomes well bioavailable via the oral route. This assumption cannot be supported by experimental data yet since no acute oral toxicity study is available and repeated dose toxicity study is currently being conducted.
The volatility of a substance indicates whether it may be available for inhalation as a vapour or not. Highly volatile substances are those with a vapour pressure greater than 25 KPa and substances with low volatility have a vapour pressure of less than 0.5 kPa. Vapor pressure of the test item is currently determined but not available yet. However, values of the structural analogue substance are very low (1.1E-4 Pa at 20 °C). Therefore, the test item itself is also considered to be non-volatile. Taking into account the boiling point of 100 °C it cannot completely excluded that the substance may become available via the inhalation route when working at high temperature processes. If this were the case, absorption via inhalation route would be expected to occur due to the relatively low molecular weight and good water solubility.
Dermal uptake is favoured for substances with a molecular weight < 100 g/mol. The molecular weight of the test item is above this threshold. Further, the substance must be sufficiently soluble in water to partition from the stratum corneum into the epidermis. Absorption is anticipated to be moderate to high if water solubility is between 100 10000 mg/L. Water solubility of the test item also does not fall in this range. However, based on its amphiphilic character and surface tension it is considered to be surface active and thus may well pass cell membranes. Therefore, dermal absorption is probably supported and cannot be ruled out for the test item. Furthermore, the test item is classified as skin corrosive. Therefore, it will highly likely become bioavailable as it would destroy upper layers of the skin and thus ease absorption. - Details on distribution in tissues:
- In general, the smaller molecules are the wider their distribution in the organism is expected. The test item has a relatively low molecular weight. In addition, it is moderately soluble in water. Therefore, it is expected to be rapidly and widely distributed. Due to its amphipathic character it can be expected to be distributed intra- as well as inter-cellular. Based on its low logPow the test item is not expected to bioaccumulate in the organism.
- Details on excretion:
- The test item and/or its metabolites are most likely excreted via the urine due to its relatively low molecular weight and its good water solubility.
- Details on metabolites:
- Based on the chemical structure of the test item the aliphatic c-chains may be metabolized by Phase I enzymes while undergoing functionalization reactions, i. e. oxidation, increasing their hydrophilicity. Esterases will probably accomplish cleavage of the ester functions. Furthermore, Phase II conjugation reactions may covalently link an endogenous substrate to the parent compound, especially the phosphate part, or the Phase I metabolite in order to ultimately facilitate excretion.
Metabolism to more toxic metabolites is not expected. This consideration could be supported by QSAR predictions (QSAR toolbox). The main constituent (diester) was evaluated and possible metabolites (rat liver metabolism) were predicted.
The aliphatic chain of the test item is predicted to become oxidized and or hydroxylised, probably by Phase I CYP 450 enzymes increasing the hydrophilicity of the molecule. QSAR Toolbox only provides prediction for Phase I metabolism. Thus, these anticipated metabolites likely undergo further conjugation reactions faciliated by Phase II enzymes. - Conclusions:
- Based on physicochemical characteristics (relatively low molecular weight, moderate water solubility, amphipathic character and surface activity) well absorption by the oral, inhalative and dermal route is anticipated for the test item. Further, rapid and wide distribution of the test substance in the organism is expected. The test item is expected to undergo metabolic transformation in the organism. Renal excretion of the test item or its metabolites is expected and was confirmed by experimental results of a structural analogue substance. The test item is not considered to bioaccumulate in the organism.
- Executive summary:
Toxicological profile ofthe test item
The test item is concluded to be corrosive to skin and severely damaging to the eye based on test results of respective in vitro testing battery.
Therefore, acute oral toxicity was not tested with the test item. Also, acute dermal toxicity as well as skin sensitising potential was not investigated with the test item because it is classified as skin and eye corrosive.
A combined repeated dose toxicity study with screening on reproductive and developmental toxicity/teratogenicity according to OECD 422 with a structural analogue substance is currently conducted and results will be discussed in the view of toxicokinetic properties as soon as they are available.
The genotoxic potential of a structural analogue substance was investigated in vitro. The test item was not genotoxic based on the results of an Ames test, an HPRT assay and an chromosome aberration assay, all tested with and without metabolic activation, respectively.
Toxicokinetic analysis of the test item
The test item is a multi-constituent substance appearing as paste at ambient conditions with a molecular weight of ranging from ca. 227 to 434 g/mol. It is moderate soluble in water up to 80 mg/L at 20 °C and above it forms micelles (80 mg/L = critical micelle concentration). The main constituent of the substance has a log n-octanol/water partition coefficient of 0.73 (diester). Freezing or melting point of the substance was determined to be -4 °C, boiling point 100 °C. Experimental data on vapour pressure of the substance is not yet available. Vapor pressure was thus calculated to be 2.4E-5 Pa at 25 °C. Thus, the test item is considered to be non-volatile. Based on its surface tension, i. e. 33.5 mN/m, the substance is considered to be surface active.
Absorption
Bioavailability via oral route is strongly linked to physico-chemical properties of the substance. Generally, oral absorption is favoured for molecular weights below 500 g/mol. Furthermore, a relatively high water solubility of more than 100 mg/L enables the substance to readily dissolve in the gastrointestinal fluids, allowing direct uptake into the systemic circulation through aqueous pores or via carriage of the molecules across membranes with the bulk passage of water.The test item molecular weight ranges between 227 - 434 g/mol and it is moderately soluble in water up to 80 mg/L. Above this concentration the substance forms micelles under aqueous conditions. The substance is thereforeexpected to be well absorbed in gastro intestinal tract (GIT). Further, the substance being the sodium salt of phosphate ester derivates is expected to readily dissociate into its ionic moieties in aqueous environments such as the intestinal fluids. The small ionised molecules are expected to be well absorbed by bulk passage of water. Taken together, the physiochemical properties indicate thatthetest item becomes well bioavailable via the oral route. This assumption cannot be supported by experimental data yet since no acute oral toxicity study is available and repeated dose toxicity study is currently being conducted.
The volatility of a substance indicates whether it may be available for inhalation as a vapour or not. Highly volatile substances are those with a vapour pressure greater than 25 KPa and substances with low volatility have a vapour pressure of less than 0.5 kPa. Vapor pressure of the test item is currently determined but not available yet. However, values of the structural analogue substance are very low (1.1E-4 Pa at 20 °C). Therefore, the test item itself is also considered to be non-volatile. Taking into account the boiling point of 100 °C it cannot completely excluded that the substance may become available via the inhalation route when working at high temperature processes. If this were the case, absorption via inhalation route would be expected to occur due to the relatively low molecular weight and good water solubility.
Dermal uptake is favoured for substances with a molecular weight < 100 g/mol. The molecular weight of thetest itemis above this threshold. Further, the substance must be sufficiently soluble in water to partition from the stratum corneum into the epidermis. Absorption is anticipated to be moderate to high if water solubility is between 100 ‑ 10000 mg/L. Water solubility of thetest item also does not fall in this range. However, based on its amphiphilic character and surface tension it is considered to be surface active and thus may well pass cell membranes. Therefore, dermal absorption is probably supported and cannot be ruled out for the test item. Furthermore, the test item is classified as skin corrosive. Therefore, it will highly likely become bioavailable as it would destroy upper layers of the skin and thus ease absorption.
Distribution
In general, the smaller molecules are the wider their distribution in the organism is expected.The test item has a relatively low molecular weight. In addition, it is moderately soluble in water. Therefore, it is expected to be rapidly and widely distributed. Due to its amphipathic character it can be expected to be distributed intra- as well as inter-cellular.Based on its low logPow the test item is not expected to bioaccumulate in the organism.
Metabolism
Based on the chemical structure of the test item the aliphatic c-chains may be metabolized by Phase I enzymes while undergoing functionalization reactions, i. e. oxidation, increasingtheir hydrophilicity. Esterases will probably accomplish cleavage of the ester functions. Furthermore, Phase II conjugation reactions maycovalently link an endogenous substrate to the parent compound, especially the phosphate part, or the Phase I metabolite in order to ultimately facilitate excretion.
Metabolism to more toxic metabolites is not expected. This consideration could be supported by QSAR predictions (QSAR toolbox). The main constituent (diester) was evaluated and possible metabolites (rat liver metabolism) were predicted.
The aliphatic chain of the test item is predicted to become oxidized and or hydroxylised, probably by Phase I CYP 450 enzymes increasing the hydrophilicity of the molecule. QSAR Toolbox only provides prediction for Phase I metabolism. Thus, these anticipated metabolites likely undergo further conjugation reactions faciliated by Phase II enzymes.
Excretion
The test item and/or its metabolites aremost likely excreted via the urine due to its relatively low molecular weight and its good water solubility.
Reference
Description of key information
Based on the substance logPow it has not bioaccumulating potential.
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
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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