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EC number: 226-237-1 | CAS number: 5332-24-1
- 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
Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category “Not Classified” as per CLP regulation.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material : 3-Bromoquinoline
- Molecular formula : C9H6BrN
- Molecular weight : 208.057 g/mol
- Smiles notation : c12c(ncc(c1)Br)cccc2
- InChl : 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- Substance type: Organic
- Physical state: Liquid - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of induction:
- not specified
- No.:
- #1
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Concentration / amount:
- No data available
- Day(s)/duration:
- No data available
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 20
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Reading:
- 1st reading
- Hours after challenge:
- 72
- Group:
- test chemical
- Dose level:
- No data available
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization was observed.
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- No skin sensitization was observed.
- Interpretation of results:
- other: not sensitising
- Conclusions:
- The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs and can be classified under the category “Not Classified”as per CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 10 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" )
and "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and "ad" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN2 AND SN2 >> Direct acting
epoxides formed after metabolic activation AND SN2 >> Direct acting
epoxides formed after metabolic activation >> Quinoline Derivatives AND
SN2 >> SN2 at an activated carbon atom AND SN2 >> SN2 at an activated
carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Class 2 (less inert compounds)
by Acute aquatic toxicity classification by Verhaar (Modified)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Halopyrdines by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Activated N-heterocycles OR
Aldehydes by Skin irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Aromatic amines by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Ketones by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Group C Melting Point > 55 C by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CNS Surface
Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group All Melting Point > 200 C
by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Group CHal Melting Point > 65 C
OR Group CHal Molecular Weight > 280 g/mol by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CNHal Lipid Solubility < 4
g/kg AND (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Group CNHal Aqueous Solubility <
0.001 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Aromatic heterocyclic halide AND
Aryl AND Aryl halide AND Fused carbocyclic aromatic AND Fused
heterocyclic aromatic AND Pyridine AND Quinoline/ Isoquinoline by
Organic Functional groups
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as Alkyl halide by Organic
Functional groups
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as Aromatic heterocyclic halide AND
Aryl AND Aryl halide AND Fused carbocyclic aromatic AND Fused
heterocyclic aromatic AND Pyridine AND Quinoline/ Isoquinoline by
Organic Functional groups
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Heterocyclic Phenol by Organic
Functional groups
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.45
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.09
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization:
Various studieshas been investigated for the test chemical3-bromoquinoline (CAS No: 5332-24-1)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemical3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substances1-Chloro-4-nitrobenzene (CAS no: 100-00-5) and 1,3-dichloro-5-nitrobenzene (CAS no: 618–62–2).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be not sensitizing to the skin of Dunkin-Hartley guinea pigs. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) failed to induce skin sanitization effects and hence is considered to be not sensitizing to Dunkin-Hartley guinea pigs.
The HSDB {U.S. National Library of Medicine National Institutes of Health, Health & Human Services; 2017} conducted the Mouse ear swelling test was performed on five mice of read across chemical 1-Chloro-4-nitrobenzene (CAS no: 100-00-5) that supports the above mentioned result. During the test, the backs of 5 mice were shaved with electric clippers before induction was performed by applying 0.2 mL of a 0.05 M solution of the compound in acetone on day 1. Challenge application was performed with 20 uL of non-irritant 0.016 M solution to the surface of one ear of each mouse on day 5. Reactions were read after a further 24, 48 and 72 hours by comparison of the thickness of the ears between test mice and controls.Since no known effects were observed, the chemical1-Chloro-4-nitrobenzene (CAS no: 100-00-5) was considered to be not sensitizing to the skin of mice.
The above results were further supported by the Guinea pig maximisation test of read across chemical 1,3-dichloro-5-nitrobenzene (CAS no: 618–62–2) reported by EUROPEAN COMMISSION – European Chemicals Bureau {IUCLID Dataset ; EUROPEAN COMMISSION – European Chemicals Bureau; 18–FEB–2000} in albino Dunkin–Hartley Guinea pig according to the method of Magnusson and Kligman published by the EEC Annexes V and VI of the Directive 84/449 and the OECD Guideline n° 406 for the control of chemicals. During induction, the rabbits were treated with two intradermal injections of the test substance in a 5 % (W/W) solution in sterile Codex liquid paraffin, the 50/50 (V/V) mixture : test compound in a 10 % (W/W) solution in sterile Codex liquid parrafin + 50 % (V/V) solution of Freund’s complete adjuvant in isotonic injectable solution, i.e. a final 5 % concentration of the test substance. The injection of the test substance in a 5 % solution provoked a weak to moderate irritation. This was followed by topical application in which the test animals were treated with the chemical in a 5 % (W/W) dilution with sterile Codex liquid parrafin and at the dose of 0.50 ml per animal for 48 hours under occlusive condition. For the challenge exposure, the occlusive topical application for 24 hours was carried out with the test substance in a 1 % (W/W) solution with sterile Codex liquid parrafin at the dose of 0.50 ml per guinea–pig (Non–Irritant Maximum Concentration : N.I.M.C.). The test substance did not cause any reaction of cutaneous sensitization in the 19 treated guinea–pigs, no typical cutaneous abnormality, and different from the preliminary study, was noted in the 10 control guinea–pigs. Therefore the chemical 1,3-dichloro-5-nitrobenzene (CAS no: 618–62–2) was considered to be not sensitizing to the guinea pigs’ skin.
Thus on the basis of available data for thetarget chemical3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substances1-Chloro-4-nitrobenzene (CAS no: 100-00-5) and 1,3-dichloro-5-nitrobenzene (CAS no: 618–62–2),it can be concluded thatchemical 3-bromoquinoline (CAS No: 5332-24-1) is unable to cause skin sensitization and considered as non-skin sensitizer. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance 3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substances1-Chloro-4-nitrobenzene (CAS no: 100-00-5) and 1,3-dichloro-5-nitrobenzene (CAS no: 618–62–2) were observed in various studies. From the results obtained from these studies it is concluded that the chemical 3-bromoquinoline (CAS No: 5332-24-1) is not likely to cause skin sensitization and hence can be classified as non -skin sensitizer.
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