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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 807-692-0 | CAS number: 54234-73-0
- 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
Eye irritation
Administrative data
- Endpoint:
- eye irritation
- Remarks:
- other: in silico predictions
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- Estimated by using ACD/Percepta QSAR model and Toxtree decision rule system.
- GLP compliance:
- no
Test material
- Reference substance name:
- Potassium 2-hydroxy-5-nitrobenzoate
- EC Number:
- 807-692-0
- Cas Number:
- 54234-73-0
- Molecular formula:
- C7 H4 O5 N K
- IUPAC Name:
- Potassium 2-hydroxy-5-nitrobenzoate
- Details on test material:
- In silico predictions for salt substances, require the removal of the counter ion and the subsequent neutralization. This procedure is needed to calculate the descriptors used to make the predictions. The procedure of removing the counter ion and subsequent neutralization was discussed and confirmed by several experts, both academic and regulators (European Agency for chemicals, ECHA) and is therefore the procedure commonly used for the in silico predictions of salt substances. Thus, for modelling purposes, the chemical structures of benzoic acid, 2-hydroxy-5-nitro-,potassium salt (1:1) has been processed by removal of the counter ion and subsequent neutralization.
Constituent 1
Results and discussion
Any other information on results incl. tables
The prediction results of eye irritation are illustrated in the Table:
ACD/Percepta prediction | Toxtree prediction | Consensus prediction |
EYE IRRITANT Reliable | NOT EYE IRRITANT | EYE IRRITANT Reliable |
ACD/Percepta model for eye irritation estimates the potential of a chemical to cause eye irritation in a standard rabbit Draize test. It calculates the probability for a chemical to cause moderate or above irritation to eye of rabbit at a standard dose of 100 and 500 mg, respectively. It lists all the rules that are applicable and are used in the calculation, it highlights the structural fragments corresponding to the listed rules on the molecule of interest and it provides a list of up to five most similar structures from the training set with the experimental values of their standard Draize test result and references.
ACD/Percepta Probability to cause moderate or stronger rabbit eye irritation | ACD/Percepta prediction | Reliability assessment |
0.97 | EYE IRRITANT | RELIABLE |
ACD/Percepta predicted 2-hydroxy-5-nitrobenzoic acid as eye irritant, with a probability to cause eye irritation equal to 0.97, since it identified two structural alerts: 1) carboxyacids without basic groups; 2) Phenol derivatives of McGowanVolume < 1.51. Compounds containing carboxyacids without basic groups in the molecule are usually irritating to the rabbit's eye and 70 such compounds out of the 80 in ACD/Percepta database (88%) exhibit moderate or stronger rabbit eye irritation. Phenol derivatives of McGowanVolume < 1.51 are highly probable rabbit eye irritants and 53 such compounds out of the 60 in the database (88%) exhibit moderate or stronger rabbit eye irritation.
Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with experimental eye irritation data. The structural similarity is evaluated by a fragmental approach. The information on the structurally similar compounds in the training set is used to further assess the reliability of the prediction, since it illustrates how the test compound, i.e. 2-hydroxy-5-nitrobenzoic acid, is represented in the training set. The five mostly similar compounds from the training set, illustrated in Table, exhibit consistent experimental data, being all of them irritants. Thus, the prediction was considered reliable.
2-NitrophenolResult: Slightly irritatingDescription: European Chemicals Bureau New Chemicals Database |
2-Chloro-4-nitrobenzoic acidResult: Highly irritatingDescription: Registry of Toxic Effects of Chemicals Substances |
p-Nitrobenzoic acidResult: IrritatingDescription: European Chemicals Bureau New Chemicals Database |
o-Cresol, 4,6-dinitro-Result: IrritatingDescription: Registry of Toxic Effects of Chemicals Substances |
AcifluorfenResult: Highly IrritatingDescription: Tomlin, C.D.S. (ed.). The Pesticide Manual – World Compendium. 10th ed. Surrey, UK: The |
Toxtree exclusion rules | Toxtree inclusion rules | Toxtree prediction |
All Melting Point > 200°C | - | NOT EYE IRRITANT |
Applicant's summary and conclusion
- Interpretation of results:
- irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- The eye irritation potential of the target chemical was predicted employing two different in silico approaches: the QSAR statistical model as provided by ACD/Percepta and the decision rule system provided by Toxtree. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. Since Toxtree prediction is not supported by a detailed assessment of its reliability and following a precautionary approach, based on ACD/Percepta prediction, it was concluded that the target 2-hydroxy-5-nitrobenzoic acid is EYE IRRITANT, and the prediction is reliable.
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.