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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
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:
- 27 September 2021 to 14 December 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
- Justification for type of information:
- 1. SOFTWARE
iSafeRat® – in Silico Algorithms For Environmental Risk And Toxicity
2. MODEL (incl. version number)
iSafeRat® VAP v1.5
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attached Study Report for further details.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF for further details.
5. APPLICABILITY DOMAIN
See attached QMRF/Study Report for further details.
6. ADEQUACY OF THE RESULT
See attached Study Report for further details. - 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, a validated QSPR model. The model uses a linear relationship in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.
- GLP compliance:
- no
- Remarks:
- QSAR model
- 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 (OECD, 2006)
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 239 Pa
- Remarks on result:
- other: 95CI: 2.23E+02 – 2.56E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 163 Pa
- Remarks on result:
- other: 95CI: 1.49E+02 – 1.78E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 343 Pa
- Remarks on result:
- other: 95CI: 3.22E+02 – 3.65E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 181 Pa
- Remarks on result:
- other: 95CI: 1.66E+02 – 1.98E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 17 Pa
- Remarks on result:
- other: 95CI: 1.48E+01 – 1.96E+01 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 533 Pa
- Remarks on result:
- other: 95CI: 5.03E+02 – 5.64E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 357 Pa
- Remarks on result:
- other: 95CI: 3.35E+02 – 3.80E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 21.6 Pa
- Remarks on result:
- other: 95CI: 1.88E+01 – 2.49E+01 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 941 Pa
- Remarks on result:
- other: 95CI: 8.93E+02 – 9.91E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 47.4 Pa
- Remarks on result:
- other: 95CI: 4.22E+01 – 5.32E+01 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 454 Pa
- Remarks on result:
- other: 95CI: 4.28E+02 – 4.82E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 27.9 Pa
- Remarks on result:
- other: 95CI: 2.45E+01 – 3.17E+01 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 154 Pa
- Remarks on result:
- other: 95CI: 1.42E+02 – 1.66E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 157 Pa
- Remarks on result:
- other: 95CI: 1.43E+02 – 1.72E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 281 Pa
- Remarks on result:
- other: 95CI: 2.63E+02 – 3.00E+02 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 66.5 Pa
- Remarks on result:
- other: 95CI: 5.83E+01 – 7.59E+01 Pa
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 181 Pa
- Remarks on result:
- other: 95CI: 1.68E+02 – 1.95E+02 Pa
- Vapour pressure local model for Non-Polar Organic compounds: for compounds which can only participate in weak Van der Waals attractive forces (g. alkanes, halides, alkenes, thiols… etc.).
- Vapour pressure local model for Oxygenated, Non-Hydroxylated compounds: for compounds which can participate in strong Van der Waals attractive forces (g. ethers, 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 (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:
- This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). The constituents of the test item fall within the applicability domain of the model and were therefore reliably predicted for the VAPOUR PRESSURE. Therefore, this endpoint values can be considered valid and fit for purpose.
- Executive summary:
A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the VAPOUR PRESSURE of the consituents of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and 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, "Vapour Pressure" (OECD, 2006). The criterion predicted was the vapour pressure at 25°C in Pascals.
The VAPOUR PRESSURE was determined using the iSafeRat® VP, a validated QSPR model. The model uses a linear relationship in which validated boiling point values are plotted against the log of vapour pressure values, where the pressure is in Pascals. The comparison was made with other members of the same chemical group. The results are considered to be as accurate as those from a good quality OECD guideline 104 study.
This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004). The constituents of the test item fall within the applicability domain of the model and were therefore reliably predicted for the VAPOUR PRESSURE. Therefore, this endpoint values can be considered valid and fit for purpose.
The VAPOUR PRESSURE of the constituents of the test item were determined as follows:
Constituents
vapour pressure (Pa) at 25 °C
95% confidence limits (Pa)
const1 2.39E+02
2.23E+02 – 2.56E+02
const2 1.63E+02
1.49E+02 – 1.78E+02
const3 3.43E+02
3.22E+02 – 3.65E+02
const4 1.81E+02
1.66E+02 – 1.98E+02
const5 1.70E+01
1.48E+01 – 1.96E+01
const6 5.33E+02
5.03E+02 – 5.64E+02
const7 3.57E+02
3.35E+02 – 3.80E+02
const8 2.16E+01
1.88E+01 – 2.49E+01
const9 9.41E+02
8.93E+02 – 9.91E+02
const10 4.74E+01
4.22E+01 – 5.32E+01
const11 1.70E+01
1.48E+01 – 1.96E+01
const12 4.54E+02
4.28E+02 – 4.82E+02
const13 2.79E+01
2.45E+01 – 3.17E+01
const14 2.79E+01
2.45E+01 – 3.17E+01
const15 1.54E+02
1.42E+02 – 1.66E+02
const16 1.57E+02
1.43E+02 – 1.72E+02
const17 2.81E+02
2.63E+02 – 3.00E+02
const18 6.65E+01
5.83E+01 – 7.59E+01
const19 1.81E+02
1.68E+02 – 1.95E+02
Reference
Descriptor domain
The descriptor domain has been reported for each constituent of the test item. The results are as follows:
Constituents | descriptor domain (BP in °C) | status |
const1 | [26 ; 243.5] | inside domain |
const2 | [30.7 ; 256] | inside domain |
const3 | [26 ; 243.5] | inside domain |
const4 | [30.7 ; 256] | inside domain |
const5 | [30.7 ; 256] | inside domain |
const6 | [26 ; 243.5] | inside domain |
const7 | [26 ; 243.5] | inside domain |
const8 | [82.3 ; 303] | inside domain |
const9 | [26 ; 243.5] | inside domain |
const10 | [30.7 ; 256] | inside domain |
const11 | [30.7 ; 256] | inside domain |
const12 | [26 ; 243.5] | inside domain |
const13 | [30.7 ; 256] | inside domain |
const14 | [30.7 ; 256] | inside domain |
const15 | [26 ; 243.5] | inside domain |
const16 | [30.7 ; 256] | inside domain |
const17 | [26 ; 243.5] | inside domain |
const18 | [82.3 ; 303] | inside domain |
const19 | [26 ; 243.5] | inside domain |
Structural fragment domain
All chemical groups within the molecular structure of each constituent are taken into account by 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:
The descriptor domain has been reported for each constituent of the test item. All the constituents fell inside the mechanism domain and could be predicted using one of these local models.
Description of key information
The vapour pressure of the test item based on partial pressure of major contituents is estimated to be in the range between 17 and 941 Pa at 25°C.
Key value for chemical safety assessment
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The vapour pressure of the test item was reliably estimated from data on its known constituents (covering the 96% of the composition). Data on the known constituents were reliably estimated by a validated QSAR. Validated boiling points of constituents, calculated or by literature, were used as input. All the constituents fall inside the applicability domain of the model. The calculated vapour pressure values of constituent are listed below:
Constituent | VP (Pa) et 25°C |
Limonene L | 239.0 |
Cineol 1,8 | 163.0 |
myrcene beta | 343.0 |
6-methyl-5-hepten-2-one | 181.0 |
citral cis (neral) | 17.0 |
pinene alpha (-) | 533.0 |
pinene beta | 357.0 |
linalool (-) | 21.6 |
sabinene | 941.0 |
citronellal (R) | 47.4 |
citral trans (geranial) | 17.0 |
camphene | 454.0 |
isocitral trans (isogeranial) | 27.9 |
isocitral cis (isoneral) | 27.9 |
terpinolene | 154.0 |
dehydrocineole | 157.0 |
phellandrene alpha | 281.0 |
sulcatol | 66.5 |
terpinene gamma | 181.0 |
As the substance is an UVCB, the vapour pressure of the test item is estimated by the lowest and the highest vapour pressure values of constituents.
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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