Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 269-284-3 | CAS number: 68214-04-0
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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: EPIWIN SUITE (US-EPA)
2. MODEL: BPMPWIN v 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : [Na]OS(=O)(=O)c3cc9cc(cc(c9c(c3N=Nc4c(cccc4)S(=O)(=O)O[Na])O)Nc5nc(nc (n5)Nc6ccc(cc6)Nc7nc(nc(n7)CL)Nc8c2c(c(c(cc2cc(c8)S(=O)(=O)O)S(=O)(=O)O[Na])N=Nc1ccccc1S(=O)(=O)O[Na])O)CL)S(=O)(=O)O[Na]
CHEM : 2,7-Naphthalenedisulfonic acid, 4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(
MOL FOR: C44 H25 CL2 N14 O20 S6 Na5
MOL WT : 1447.99
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes
5. APPLICABILITY DOMAIN
Not specified
6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- representative structure
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: default temperature
- Conclusions:
- The calculated vapour pressure is 0 Pa
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 09 February 2018 to 15 March 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: Knudsen cell
- Test no.:
- #1
- Temp.:
- 75 °C
- Vapour pressure:
- >= 0.001 - <= 0.001 Pa
- Remarks on result:
- other: disregarded due to explosive evaporation
- Test no.:
- #2
- Temp.:
- 90 °C
- Vapour pressure:
- >= 0.004 - <= 0.004 Pa
- Test no.:
- #3
- Temp.:
- 105 °C
- Vapour pressure:
- >= 0 - <= 0 Pa
- Test no.:
- #4
- Temp.:
- 120 °C
- Vapour pressure:
- >= 0 - <= 0 Pa
- Test no.:
- #5
- Temp.:
- 135 °C
- Vapour pressure:
- >= 0 - <= 0 Pa
- Test no.:
- #6
- Temp.:
- 150 °C
- Vapour pressure:
- >= 0 - <= 0 Pa
- Conclusions:
- The vapour pressure at 90 °C is 3.94 E-03 to 4.13E-03 Pa.
- Executive summary:
The vapour pressure of the substance was determined at six different temperatures (75, 90, 105, 120, 135 and 150 °C) according to OECD 104 resp. EU A.4 using the effusion method (weight loss). Experiment 2-6 (nominal temperature 90 - 150 °C) showed only a poor reproducible weight loss. At 75°C explosive evaporation was observed at the first measurement. Therefore the cells with visible contaminations, caused by explosive evaporation of the test item, were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, these measurements were not used for calculations.
No experiments could be evaluated as they showed no relevant and reproducible weight loss. Therefore the result is indicated as a limit value at 90 °C: 3.94 E-03 to 4.13E-03 Pa.
Referenceopen allclose all
MPBPVP (v1.43) Program Results:
===============================
Experimental Database Structure Match: no data
SMILES : [Na]OS(=O)(=O)c3cc9cc(cc(c9c(c3N=Nc4c(cccc4)S(=O)(=O)O[Na])O)Nc5nc(nc
(n5)Nc6ccc(cc6)Nc7nc(nc(n7)CL)Nc8c2c(c(c(cc2cc(c8)S(=O)(=O)O)S(=O)(=O)O[Na])N=Nc1ccccc1S(=O)(=O)O[Na])O)CL)S(=O)(=O)O[Na]
CHEM : 2,7-Naphthalenedisulfonic acid, 4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(
MOL FOR: C44 H25 CL2 N14 O20 S6 Na5
MOL WT : 1447.99
------------------------ SUMMARY MPBVP v1.43 --------------------
Vapor Pressure Estimations (25 deg C):
(Using BP: 1970.04 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 0 mm Hg (Antoine Method)
: 0 Pa (Antoine Method)
VP: 1.9E-065 mm Hg (Modified Grain Method)
: 0 Pa (Modified Grain Method)
VP: 2E-054 mm Hg (Mackay Method)
: 0 Pa (Mackay Method)
Selected VP: 0 mm Hg (Modified Grain Method)
: 0 Pa (Modified Grain Method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
The results are based on the molecular weight of the substance as sodium salt and as free acid. Detailed results can be found in the attachment.
The vapour pressure of the positive control met the validity criteria. Therefore the study can be considered as valid.
Vapour pressure (positive control) at 30°C: |
1.60*10-1Pa |
Criteria for the vapour pressure of the positive control at 30°C |
1.44*10-1± 0.1Pa |
Description of key information
The vapour pressure of the substance was determined at six different temperatures (75, 90, 105, 120, 135 and 150 °C) according to OECD 104 resp. EU A.4 using the effusion method (weight loss). Experiment 2-6 (nominal temperature 90 - 150 °C) showed only a poor reproducible weight loss. At 75°C explosive evaporation was observed at the first measurement. Therefore the cells with visible contaminations, caused by explosive evaporation of the test item, were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, these measurements were not used for calculations.
No experiments could be evaluated as they showed no relevant and reproducible weight loss. Therefore the result is indicated as a limit value at 90 °C: 3.94 E-03 to 4.13E-03 Pa.
The calculated vapour pressure is 0 Pa.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
As no definitive value can be derived from the available test data, the vapour pressure selected for risk assessment in a worst case approach is 1.0E-06 Pa, which is the lowest value from the EUSES program.
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.