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Diss Factsheets
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EC number: 816-325-3 | CAS number: 5436-05-5
- 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:
- 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
EPI Suite
2. MODEL (incl. version number)
Mpbpwin Version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
c1(C(=O)c2cc(C(=O)c3ccc(O)cc3)ccc2)ccc(O)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Vapour pressure
- Unambiguous algorithm: Modified Grain method. This method calculate the boiling of the compound (if experimental value is not available) and used this parameter to calculate the vapour pressure.
- Defined domain of applicability: Molecular weight range of the training set compounds
- Appropriate measures of goodness-of-fit and robustness and predictivity: the coefficient of correlation is 0.914 (r²)
- Mechanistic interpretation: No information available
5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight of the test item is included in the molecular weight range of the training set compounds.
- Structural and mechanistic domains: No information available
- Similarity with analogues in the training set: No information available
6. ADEQUACY OF THE RESULT
According to REACH regulation, if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The test item vapour pressure was estimated with a recognised QSAR program for which the validity crietria are fulfilled. Therefore the value obtained can be used for regulatory purpose. - Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- GLP compliance:
- not specified
- Type of method:
- other: QSAR estimation
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Conclusions:
- The estimated vapour pressure of the test item at 25°C is 0.0000137 Pa.
- Executive summary:
The vapour pressure of the test item was estimated with a recognised QSAR program according to REACH Guidance on QSARs R.6. (May 2008). The modified Grain method was used to calculate the vapour pressure. The decomposition value has been used as boiling point inforamtion in the MPBPWIN program in order to be used for the vapour pressure calculation.
The estimated vapour pressure of the test item at 25°C is 0.0000137 Pa.
According to REACH regulation Annex VII point 7.5 column 2 (consolidated version 10-October-2017), if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The test item vapour pressure was estimated with a recognised QSAR program for which the validity crietria are fulfilled. Therefore the value obtained can be used for regulatory purpose.
Reference
As the test item is a solid at ambient temperature, the Modified Grain method estimate was the sugessted vapour pressure.
Detailed results obtained with Mpbpwin:
Vapor Pressure Estimations (25 °C):
(Using BP: 350°C (user entered))
(Using MP: 215.00 °C (user entered))
VP: 4.25E-8 mm Hg (Antoine Method): 5.67E-6 Pa (Antoine Method)
VP: 1.03E-7 mm Hg (Modified Grain Method): 1.37E-5 Pa (Modified Grain Method)
VP: 3.44E-6 mm Hg (Mackay Method): 0.000459 Pa (Mackay Method)
Selected VP: 1.03E-7 mm Hg (Modified Grain Method): 1.37E-5 Pa (Modified Grain Method)
Subcooled liquid VP: 1.09E-5 mm Hg (25 °C, Mod-Grain method): 0.00145 Pa (25 °C, Mod-Grain method)
Description of key information
The test item vapour pressure was estimated using a recognised QSAR and according to REACH Guidance on QSARs R.6 (May 2008).
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
According to REACH regulation Annex VII point 7.5 column 2 (consolidated version 10-October-2017)
if melting point is between 200°C and 300°C a limit value of vapour pressure obtained with a recognised calculation method is sufficient to fulfil the regulatory requirement. The vapour pressure of the test item was estimated with a recognised QSAR program for which the validity criteria are fulfilled. Therefore the value obtained can be used for regulatory purpose.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.