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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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion
- 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
- Year:
- 2 014
- 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 skin irritation are illustrated in the following Table .
ACD/Percepta prediction | Toxtree prediction | Consensus prediction |
SKIN IRRITANT Reliable | NOT SKIN IRRITANT | SKIN IRRITANT Reliable |
ACD/Percepta model for skin irritation estimates the potential of a chemical to cause skin irritation in a standard rabbit Draize test. It calculates the probability for a chemical to cause moderate or above irritation to skin 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 skin irritation | ACD/Percepta prediction | Reliability assessment |
0.91 | SKIN IRRITANT | RELIABLE |
ACD/Percepta predicted 2-hydroxy-5-nitrobenzoic acid as skin irritant, with a probability to cause skin irritation equal to 0.91, since it identified two structural alerts: 1) monocarboxyacid without basic groups; 2) a small (McGowanVolume < 1.42) compound possessing aromatic hydroxy group and no basic fragments. Compounds containing monocarboxyacids without basic groups in the molecule are highly probable irritants of the rabbit's skin and 50 such compounds out of the 65 in ACD/Percepta database (77%) exhibit moderate or stronger rabbit skin irritation. Compounds containing a small (McGowanVolume < 1.42) compound possessing aromatic hydroxy group and no basic fragments will most likely irritate rabbit's skin and 35 such compounds out of the 44 in ACD/Percepta database (80%) exhibit moderate or stronger rabbit skin irritation.
Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with experimental skin 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.
5-(2,4-Dichlorophenoxy)-2 -nitrobenzoic acid, potassium saltResult: Slightly irritatingDescription: Registry of Toxic Effects of Chemicals Substances |
Acetic acid, (2,4-dichloro-6 -nitrophenyl) esterResult: Slightly irritatingDescription: Registry of Toxic Effects of Chemicals Substances |
2-NitrophenolResult: Slightly irritatingDescription: European Chemicals Bureau New Chemicals Database |
p-Nitrobenzoic acidResult: IrritatingDescription: European Chemicals Bureau New Chemicals Database |
AcifluorfenResult: Moderately IrritatingDescription: Tomlin, C.D.S. (ed.). The Pesticide Manual – World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994 |
Toxtree predicts the skin irritation caused by a chemical according to the EU risk phrases (R34: Causes burns; R35: Causes severe burns; R38: Irritating to skin). Toxtree predicts the skin irritation caused by a chemical based on physicochemical property exclusion rules and structural inclusion rules. Physicochemical exclusion rules depend on: molecular weight, LogP, melting point, water solubility, lipid solubility and surface tension. Toxtree prediction for the target compound is illustrated in the Table .
Toxtree exclusion rules | Toxtree inclusion rules | Toxtree prediction |
All Melting Point > 200°C | - | NOT SKIN IRRITANT |
Toxtree predicted the target 2-hydroxy-5-nitrobenzoic acid as not skin irritant since it fulfils the exclusion rule related to compounds containing all type of atoms and with a melting point > 200°C (EPISuite/MPBPVP experimental 229.5°C). A detailed assessment of the reliability of the prediction is not provided.
Applicant's summary and conclusion
- Interpretation of results:
- irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: expert judgment
- Conclusions:
- The skin 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 SKIN IRRITANT, and the prediction is reliable.
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