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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:
- 2021
- 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
- Justification for type of information:
- 1. SOFTWARE: Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite
2. MODEL (incl. version number): MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: S(=O)(=O)(O[Na])c5ccc(N=Nc1ccc(cc1C)N=Nc3cc(S(=O)(=O)O[Na])c2cc(S(=O)(=O)O[Na])c(c(O)c2c3N)N=Nc4ccc(N(=O)(=O))cc4S(=O)(=O)O[Na])c(S(=O)(=O)O[Na])c5
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: vapour pressure
- Unambiguous algorithm: The modified Grain method equation was used for calculation.
- Defined domain of applicability: Because an estmated boiling and melting point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 1040.75 g/mol the substance is slightly above the range of the training set (16 - 943 g/mol). The structural features of the substance are, however, covered by the training set and the substance does not contain any unusual structural element which is out of scope of the QSAR calculation.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
- Descriptor domain: As the substance is a solid, the model uses the melting point and the boiling point for estimation. The following parameters were applied:
Melting point: 349.84 °C (calculated by EPISuite)
Boiling point: 1460.75°C at 1013 hPa (calculated by EPISuite)
- Structural domain: Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.
- Mechanistic domain: no information available
- Similarity with analogues in the training set: no information available
- Other considerations (as appropriate): no information available
6. ADEQUACY OF THE RESULT
The predicted value can be considered reliable yielding a useful result for further assessment. - Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v 4.11 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Conclusions:
- The QSAR determination of the vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 5.54 x 10-40 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The estimates melting point of 349.84 °C and boiling point of 1460.75 °C (at 1013 hPa) were taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 5.54 x 10-40 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
Reference
Description of key information
The QSAR determination of the vapour pressure of pentasodium 4-amino-3-[{4-[(2,4-disulfonatophenyl)diazenyl]-3-methylphenyl}diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfonatophenyl)diazenyl]naphthalene-1,7-disulfonate using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 5.54 x 10-40 Pa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Key value for chemical safety assessment
- Vapour pressure:
- 0
- at the temperature of:
- 25 °C
Additional information
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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