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EC number: 457-810-6 | 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 09-19 November 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The test item falls within the applicability domain of the model except for descriptor/response domain and was therefore predicted by extrapolation for its VAPOUR PRESSURE. The predicted extrapolated value is considered valid within the reported 95% confidence interval range. Therefore, this endpoint value can be considered reliable and fit for purpose, with some restrictions due to descriptor/response domain.
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® VP v1.5
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C1CCC(CCCCCC=C)O1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached Study Report with QPRF in annex
6. ADEQUACY OF THE RESULT
See attached Study Report with QPRF in annex - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- The VAPOUR PRESSURE was determined using the iSafeRat® VP model which predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the Guideline for Testing of Chemicals No. 104. This model is based on a serie of linear relationships in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. Several regressions have been determined depending on the capability of the substance to participate in intermolecular interactions, such as hydrogen bonding. They form different local models.
- GLP compliance:
- no
- Type of method:
- other: QSAR model
- Remarks:
- In the majority of cases data for vapour pressure were obtained from the following methods described in the OECD Guideline No. 104: isoteniscope, dynamic, static, effusion (vapour pressure balance or loss of weight) and gas saturation methods.
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.652 Pa
- Vapour pressure local model for NonPolar Organic compounds, which can only participate in weak Van der Waals attractive forces (e.g. alkanes, halides, alkenes, thiols… etc.).
- Vapour pressure local model for Oxygenated, NonHydroxylated compounds, which can participate in strong Van der Waals attractive forces (e.g. ethers, mono-esters, ketones, aldehydes, epoxides, lactones, carbonates, (meth)acrylates).
- Vapour pressure local model for Nitrogenated compounds, which can participate in hydrogen bonds and/or strong Van der Waals attractive forces (e.g. amines, anilines, pyridines, pyrroles, nitriles, lactames, azoles, etc.).
- Vapour pressure local model for Oxygenated, Hydroxylated compounds (Secondary and Tertiary Alcohols and phenols), which can participate in hydrogen bonds.
- Vapour pressure local model for Oxygenated, Hydroxylated compounds (Primary Alcohols), which can participate in hydrogen bonds.
- Vapour pressure local model for Carboxylic Acids, which can participate in hydrogen bonds.
- Conclusions:
- Low volatility (based on volatility bands criteria for occupational exposure (Chesar / ECETOC TRA), << 500 Pa).
- Executive summary:
A validated Quantitative Structure-Property Relationship (QSPR) model was used to calculate the VAPOUR PRESSURE pressure of the test item.
The determination was performed using a regression method in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals.
The test item falls within the applicability domain of the model except for descriptor/response domain and was therefore predicted by extrapolation for its VAPOUR PRESSURE. The predicted extrapolated value is considered valid within the reported 95% confidence interval range. Therefore, this endpoint value can be considered reliable and fit for purpose, with some restrictions.
The VAPOUR PRESSURE of the test item was predicted as 0.652 Pa at 25°C.
95% confidence interval (α = 0.05): 0.521 – 0.817 Pa.
Reference
95% confidence interval (α = 0.05): 0.521 – 0.817 Pa.
Applicability domain
Descriptor domain
The BP (305.6°C) given as the input to the iSafeRat® VP model does not fall within the descriptor domain of the model between a BP of 30.7°C and 256°C. Therefore, the prediction is considered as an extrapolation.
Response domain
The predicted log VP (-0.1856) does not fall within the response domain of the model between a log VP of 0.661 and 4.938. Therefore, the prediction is considered as an extrapolation.
Structural fragment domain
All chemical groups within the molecular structure are represented within the datasets of the model.
Mechanism domain
The model is based on different Simple Linear Regression equations (i.e. local models), selected on the basis of an initial classification about the capability of the substance to participate in intermolecular interactions, such as hydrogen bonding. iSafeRat® VP includes the following local models, ranked by increasing intermolecular attractive interactions:
Given the molecular structure of the substance (lactone), the local model used to predict its vapour pressure is the one dedicated to Oxygenated, NonHydroxylated compounds, which can participate in strong Van der Waals attractive forces.
Description of key information
Low volatility (calculated value)
Key value for chemical safety assessment
- Vapour pressure:
- 0.652 Pa
- at the temperature of:
- 25 °C
Additional information
No experimental study was available on the substance.
Therefore, the Vapour Pressure was reliably estimated by a validated QSAR, using the experimental boiling point as input.
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