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EC number: 443-800-9 | CAS number: 40031-31-0
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- September 20, 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Due to the low volatility of carbohydrates, the experimental measurement of the vapor pressure is very complex.
Gas Chromatography (GC) is generally limited for their analysis and a previous derivatization process is mandatory to confer them the required volatility and stability. Some different sample pretreatments can be then needed, such as extraction and/or fractionation, clean-up, etc. These are usually done to isolate target carbohydrates from the sample matrix. Therefore, QSAR methods were selected for estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. - GLP compliance:
- no
- Remarks:
- QSAR
- Type of method:
- other: 2 QSAR models
- Temp.:
- 25 °C
- Vapour pressure:
- 0.019 Pa
- Remarks on result:
- other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0.01 Pa
- Remarks on result:
- other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
- Temp.:
- 50 °C
- Vapour pressure:
- 0.316 Pa
- Remarks on result:
- other: MPBPWIN v1.43 module of the US Environmental Protection Agency EPI Suite (v4.11)
- Conclusions:
- As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) = 1.04 x10-2 Pa ;
Vapour pressure (25°C) = 1.94 x10-2 Pa ;
Vapour pressure (50°C) = 3.16 x10-1 Pa ; - Executive summary:
Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;
Reference
The ARChem SPARC calculator uses a series of mathematical and computational
models described in detailed in S.H. Hilal et al. 2003 (4), and was used to calculate the
vapor pressure of (S)-1,3,4-trihydroxybutan-2-one at the same three temperatures, the results are as
follows:
Vapour pressure (20°C) =5.32 x10-5 Pa;
Vapour pressure (25°C) =1.04 x10-4 Pa;
Vapour pressure (50°C) =3.55x10-3 Pa;
The output of the ARChem SPARC calculator is presented in Annex lb.
Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;
Description of key information
Experimental methods for the determination of the vapour pressure outlined in the
DECO guideline 104 (5) cover vapour pressures in the range of 10-10 Pa to 105 Pa and
thus, could cover the predicted vapour pressure of (S)-1,3,4-trihydroxybutan-2-one. However, due to the low
volatility of carbohydrates, the experimental measurement of the vapor pressure is very
complex. Gas Chromatography (GC) is generally limited for their analysis and a
previous derivatization process is mandatory to confer them the required volatility and
stability. Some different sample pretreatments can be then needed, such as extraction
and/or fractionation, clean-up, etc. These are usually done to isolate target
carbohydrates from the sample matrix. Therefore, QSAR methods were selected for
estimating the vapour pressure of (S)-1,3,4-trihydroxybutan-2-one.
As recommended by the Guidance on Information Requirements and Chemical Safety
Assessment, Chapter R. 7a: Endpoint specific guidance, Version 6.0, July 2017 for this
case, the following limit values based on the highest of the two QSAR calculations
were retained:
Vapour pressure (20°C) </= 1.04 x10-2 Pa ;
Vapour pressure (25°C) </= 1.94 x10-2 Pa ;
Vapour pressure (50°C) </= 3.16 x10-1 Pa ;
Key value for chemical safety assessment
- Vapour pressure:
- 0.01 Pa
- at the temperature of:
- 20 °C
Additional information
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