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EC number: 242-965-2 | CAS number: 19328-56-4
- 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
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- According to REACH Annex VII column 2, if the melting point is between 200°C and 300°C, a limit value based on measurement or a recognised calculation method is sufficient. In the most recent melting point determination on the purified / dried substance, the test material started to melt at 202°C, decomposition started at 206°C.
1. SOFTWARE
EPIWIN software by US-EPA
2. MODEL (incl. version number)
MPBPVPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N(=O)(=O)c1cc(C(=O)ON(H)(H)(H))ccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The complete test sets of experimental data for (melting point, boiling point and) vapour pressure can be downloaded via the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
5. APPLICABILITY DOMAIN
Estimation accuracy: The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C). The experimental values were taken from the PHYSPROP Database that is part of the EPI Suite. For this test, the CAS numbers were run through MPBPWIN as a standard batch-mode run (using the default VP estimation temperature of 25 deg C) and the batch estimates were compared to PHYSPROP's experimental VP. The plot clearly indicates that the estimation error increases as the vapour pressure (both experimental and estimated) decreases, especially when the vapour pressure decreases below 1x10-6 mm Hg (0.0001333 Pa).
The estimation methodology uses the normal boil point to estimate the liquid-phase vapour pressure. For solids, the melting point is required to convert the liquid-phase vapour pressure to the solid-phase vapour pressure. VP estimation error can be introduced by:
(1) poor Boiling Point estimates or values
(2) poor Melting Point estimates or values (for solids)
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points. For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.
Estimation domain: The intended application domain is organic chemicals. Inorganic and organometallic chemicals generally are outside the domain.
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting vapour pressure as described above in the accuracy section.
6. ADEQUACY OF THE RESULT
The result calculated for the organic substance Ammonium-3-nitrobenzoate seems reasonable. No exact melting point has been determined experimentally, only a range; the test material started to melt at 202°C, decomposition started at 206°C. So, the estimated melting and boiling points have been used for vapour pressure calculation. Further, due to the magnitude of the result it is considered as adequate.
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
- Remarks:
- melting point
Reference
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- no GLP
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 102 (Melting point / Melting Range)
- Version / remarks:
- 27th July 1995
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- capillary method
- Specific details on test material used for the study:
- TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: dried in a desiccator over night - Key result
- Melting / freezing pt.:
- >= 202 °C
- Decomposition:
- yes
- Decomp. temp.:
- >= 206 °C
- Sublimation:
- no
- Conclusions:
- The melting point was aimed to be determined in a scientifically well-conducted study according to OECD TG 102, the results are hence sufficiently reliable. Melting started at 202°C, decomposition started at 206°C, most probably due to ammonia elimination based on the test item's molecular structure.
- Executive summary:
The melting point of the test material ammonium-3-nitrobenzoatewas determined experimentally using the capillary method in a non-GLP test according to OECD guideline 102. The test material started to melt at 202°C, decomposition started at 206°C.
Data source
Reference
- Reference Type:
- other: software application
- Title:
- US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.10 . United States Environmental Protection Agency, Washington, DC, USA ; MPBPWIN™ Version 1.43
- Author:
- U.S. Environmental Protection Agency 1200 Pennsylvania Ave., N.W. (Mail Code 7406M) Washington, DC 20460
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- The computer program MPBPWIN (v1.43) by US-EPA is used for this estimation. It is based on the Antoine, Modified Grain and Mackay method. The Modified Grain method is preferentially adopted.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Type of method:
- other: QSAR calculation
Test material
- Reference substance name:
- Ammonium 3-nitrobenzoate
- EC Number:
- 242-965-2
- EC Name:
- Ammonium 3-nitrobenzoate
- Cas Number:
- 19328-56-4
- Molecular formula:
- C7H5NO4.H3N
- IUPAC Name:
- ammonium 3-nitrobenzoate
- Test material form:
- not specified
- Details on test material:
- SMILES : N(=O)(=O)c1cc(C(=O)ON(H)(H)(H))ccc1
Constituent 1
Results and discussion
Vapour pressureopen allclose all
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method (MPBPWIN v1.43) - most relevant
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Mackay Method (MPBPWIN v1.43)
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Antoine Method (MPBPWIN v1.43)
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the vapour pressure using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable.
- Executive summary:
The vapour pressure of the substance ammonium-3-nitrobenzoate was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). The program calculates the vapour pressure according to three different methods: Antoine, Modified Grain and Mackay. The Modified Grain method is preferentially adopted and therefore the most important one [Lyman, W.J., 1985. In: Environmental Exposure From Chemicals. Volume I., Neely, W.B. and Blau, G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2].
A boiling point of 443.92 °C and an ambient temperature of 25 °C is assumed. The Antoine Method gives a result of 0.000000154 Pa (1.54E-007 Pa), the Mackay Method results in a value of 0.00000491 Pa (4.91E-006 Pa) and according to the Modified Grain Method the substance has a vapour pressure of 0.00000191 Pa (1.91E-006 Pa) .
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