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EC number: 203-450-8 | CAS number: 106-99-0
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR calculation, acceptable with restrictions
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- WSKow estimates an octanol/water partition coefficient using the algorithms in SRC's LogKow program and estimates a chemical's water solubility from this value.
- GLP compliance:
- no
- Key result
- Water solubility:
- 792.3 mg/L
- Temp.:
- 25 °C
- Details on results:
- Based on an estimated Kow of 1.99
- Conclusions:
- QSAR model predicts a water solubility of 792.3 mg/L at 25 °C, which indicates it is moretately soluble.
- Executive summary:
QSAR model predicts a water solubility of 792.3 mg/L at 25 °C. This model and value is considered adequate to use for assessment.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non GLP, non guideline study, published in peer reviewed literature, acceptable with restrictions
- Principles of method if other than guideline:
- 1,3-Butadiene at one atmosphere was added to a glass equilibration bottle filled with distilled water by displacing water until the volume of the aqueous phase was 3/4 of the volume of the bottle. The gas was maintained over the water. A rubber balloon in the line from the gas cylinder to the bottle served as a reservoir and was remained in-line until the aqueous phase was sampled. The 3/4 full bottle was shaken for 5 to 10 minutes and then allowed to stand at least 30 minutes prior to analysis. Aqueous samples were taken using a Hamilton syringe and transferred to the gas chromatograph (GC).
- GLP compliance:
- no
- Remarks:
- Predates implementation of GLP
- Type of method:
- other: Gas liquid chromatography
- Key result
- Water solubility:
- 735 mg/L
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- No further information provided
- Conclusions:
- The solubility of 1,3-butadiene is 735 mg/L at 20˚C, which indicated that it is moderately soluble.
- Executive summary:
The solubility of 1,3-butadiene is 735 mg/L at 20˚C. The study predates the implementation of GLP and standard guidelines. The method is described in detail and is considered appropriate for determining the solubility of a gaseous substance. In addition, this reference was used as the key study in the EU RAR for 1,3-butadiene (2002). The water solubility was measured in a closed system with an equilibrium between the water phase and the saturated vapour phase in the closed vessel. The resulting, relatively high solubility of 735 mg/L is unlikely to be observed in the environment where such a solubility is not possible due to evaporation.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP status not known, guideline not known, information from a reliable peer-reviewed source and considered adequate for assessment.
- Principles of method if other than guideline:
- The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The International Chemical Safety Cards (ICSC) are produced by the WHOs International Programme on Chemical Safety (IPCS). The introduction to the ICSC states that they report “information collected, verified and peer reviewed by internationally recognized scientists”. Therefore, the values presented are acceptable as they are from a reliable secondary source of phys chem. data.
- GLP compliance:
- not specified
- Key result
- Water solubility:
- 1 000 mg/L
- Conclusions:
- The data from the ICSC gives the water solubility of 1,3-Butadiene as 1000 mg/L.
- Executive summary:
The data from the ICSC gives the water solubility of 1,3-Butadiene as 1000 mg/L. No information on the test methods used is available in the ICSC. However, this information is taken from a peer reviewed source and so can be considered reliable and suitable for use as the supporting study for this endpoint.
Referenceopen allclose all
pH not reported, assumed to be 7
Description of key information
The reported solubility of 1,3-butadiene is 735 mg/L at 20˚C.
Key value for chemical safety assessment
- Water solubility:
- 735 mg/L
- at the temperature of:
- 20 °C
Additional information
This study by McAuliffe (1966) predates the implementation of GLP and standard guidelines. The method is described in detail and is considered appropriate for determining the solubility of a gaseous substance. In addition, this reference was used as the key study in the EU RAR (2002) for 1,3-butadiene. It should be noted that the solubility was measured in a closed system with an equilibrium between the vapour and water phase. This is an artificial situation, and in the environment the observed solubility would be expected to be much less.
This was also supported by data estimated using a QSAR model (WSKOW v1.42) as 792.3 mg/L. Additionally, the International Chemical Safety Card (WHO ICSC, 2000) reported the water solubility of 1,3-Butadiene as 1000 mg/L.
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