3-bromoquinoline

Endpoint summary

Description of key information

Skin irritation:

The dermal irritation potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating to the skin of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to skin and can be classified under the category “Category 2”as per CLP regulation.

Eye irritation:

The ocular irritation potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating into the eyes of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to eye and can be classified under the category “Category 2”as per CLP regulation.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: 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

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:

rabbit

Strain:

New Zealand White

Details on test animals or test system and environmental conditions:

No data available

Type of coverage:

semiocclusive

Preparation of test site:

shaved

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

4 hours

Observation period:

72 hours

Number of animals:

3

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

72 h

Reversibility:

not specified

Remarks on result:

positive indication of irritation

Irritant / corrosive response data:

Severe skin irritation was observed in treated groups.

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((("a" or "b" or "c" )  and ("d" and ( not "e") )  )  and "f" )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

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 Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Activated N-heterocycles OR Aldehydes OR Aromatic amines OR Ketones OR Phenols OR Primary and secondary aliphatic amines by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 17 - Halogens Br AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 16 - Oxygen O OR Group 16 - Sulfur S OR Group 17 - Halogens Cl OR Group 17 - Halogens F by Chemical elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic heterocyclic halide AND Aryl halide AND Overlapping groups AND Quinoline/ Isoquinoline by Organic Functional groups (nested)

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkyl arenes by Organic Functional groups (nested)

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic heterocyclic halide AND Aryl halide AND Overlapping groups AND Quinoline/ Isoquinoline by Organic Functional groups (nested)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aryl by Organic Functional groups (nested)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Aromatic Nitrogen AND Bromine, aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [-CH3] by Organic functional groups (US EPA)

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.347

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.26

Interpretation of results:

Category 2 (irritant) based on GHS criteria

Conclusions:

The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating to the skin of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to skin.

Executive summary:

The dermal irritation potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating to the skin of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to skin and can be classified under the category“Category 2”as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: 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

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:

rabbit

Strain:

New Zealand White

Details on test animals or tissues and environmental conditions:

No data available

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

No data available

Duration of treatment / exposure:

single application

Observation period (in vivo):

48 hours

Number of animals or in vitro replicates:

3

Details on study design:

No data available

Irritation parameter:

overall irritation score

Basis:

mean

Time point:

48 h

Reversibility:

not specified

Remarks on result:

positive indication of irritation

Irritant / corrosive response data:

sever eye irritation was observed.

Estimation method: Takes mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((((((((((("a" or "b" or "c" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and "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 ( not "ad") )  )  and ("ae" and ( not "af") )  )  and ("ag" and ( not "ah") )  )  and ("ai" and ( not "aj") )  )  and ("ak" and "al" )  )

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 No alert found by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Acylation involving an activated (glucuronidated) carboxamide group OR Ac-SN2 >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amines OR Ac-SN2 >> Acylation involving an activated (glucuronidated) ester group OR Ac-SN2 >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Ac-SN2 >> Direct acylation involving a leaving group OR Ac-SN2 >> Direct acylation involving a leaving group >> Carboxylic Acid Amines OR AN2 OR AN2 >> Michael addition to the quinoid type structures OR AN2 >> Michael addition to the quinoid type structures >> Substituted Anilines OR AN2 >> Michael-type addition to quinoid structures OR AN2 >> Michael-type addition to quinoid structures >> Carboxylic Acid Amines OR AN2 >> Michael-type addition to quinoid structures >> Phenols OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR AN2 >> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic Amines OR Radical mechanism OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base OR Radical mechanism >> ROS generation and direct attack of hydroxyl radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >> Direct attack of arylnitrenium cation to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR SR reaction (peroxidase-activated heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base OR SR reaction (peroxidase-activated heterocyclic amines) >> Direct attack of arylnitrenium radical to the C8 position of nucleoside base >> Heterocyclic Aromatic Amines by Protein binding alerts for Chromosomal aberration by OASIS v1.1

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Sulphonyl halides or cyanides  OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> beta-Lactams  OR Michael Addition OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group OR Michael Addition >> Michael addition on conjugated systems with electron withdrawing group >> Activated electrophilic ethenylarenes  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Epoxides, Aziridines and Sulfuranes  OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding alerts for skin sensitization by OASIS v1.3

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as tert-Butyl by Organic Functional groups

Domain logical expression index: "k"

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: "l"

Referential boundary: The target chemical should be classified as Precursors quinoid compounds by Organic Functional groups

Domain logical expression index: "m"

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: "n"

Referential boundary: The target chemical should be classified as Nitrobenzene by Organic Functional groups

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Aromatic Nitrogen AND Bromine, aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Tertiary Carbon by Organic functional groups (US EPA)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Aromatic Nitrogen AND Bromine, aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Fluorine, olefinic attach [-F] OR Hydroxy, aliphatic attach [-OH] by Organic functional groups (US EPA)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Aromatic Nitrogen AND Bromine, aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Ortho-alkoxy/thio, to one aromatic N OR Ortho-amino pyridine  by Organic functional groups (US EPA)

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] AND Aromatic Nitrogen AND Bromine, aromatic attach [-Br] AND Bromine, olefinic attach [-Br] AND Olefinic carbon [=CH- or =C<] by Organic functional groups (US EPA)

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Oxygen, two olefinic attach [-O-] OR Pyridine, non fused rings  by Organic functional groups (US EPA)

Domain logical expression index: "w"

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: "x"

Referential boundary: The target chemical should be classified as Aniline by Organic Functional groups

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 Aromatic amine 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 Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "ac"

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: "ad"

Referential boundary: The target chemical should be classified as Ether by Organic Functional groups

Domain logical expression index: "ae"

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: "af"

Referential boundary: The target chemical should be classified as Triazine by Organic Functional groups

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 17 - Halogens Br AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "ah"

Referential boundary: The target chemical should be classified as Group 17 - Halogens Cl by Chemical elements

Domain logical expression index: "ai"

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: "aj"

Referential boundary: The target chemical should be classified as Cycloalkane by Organic Functional groups

Domain logical expression index: "ak"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.14

Domain logical expression index: "al"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.42

Interpretation of results:

Category 2 (irritating to eyes) based on GHS criteria

Conclusions:

The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating into the eyes of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to eye.

Executive summary:

The ocular irritation potential of 3-bromoquinoline (CAS No: 5332-24-1) was estimated using OECD QSAR toolbox version 3.3 with logPow as the primary descriptor. The chemical 3-bromoquinoline (CAS No: 5332-24-1) was estimated to be irritating into the eyes of New Zealand White rabbits. Based on the estimated result 3-bromoquinoline (CAS No: 5332-24-1) can be considered to be irritating to eye and can be classified under the category“Category 2”as per CLP regulation.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation:

Various studieshas been investigated for the test chemical3-bromoquinoline (CAS No: 5332-24-1)to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemical3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substancesQuinoline (CAS no: 91-22-5)and1,6-Diaminohexane (CAS no: 124-09-4).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data which are summarized as below;

 

The prediction modelOECD QSAR toolbox version 3.3 with logPow as the primary descriptor, estimated dermal irritation potential for test chemical3-bromoquinoline (CAS No: 5332-24-1). The test substance 3-bromoquinoline (CAS No: 5332-24-1) is estimated to be irritating to skin of New Zealand White Rabbits.

 

The IFA GESTIS (GESTIS SUBSTANCE Database (information system in hazardous substance of the Berufsgenossenscheftn, 2017) conducted skin irritation study of read across substance Quinoline (CAS no: 91-22-5) on rabbits that supports the above mentioned result. The chemical produced slight reddening after 24 hours when applied dermally. The resulted score was 4 out of maximum possible score of 10. Therefore on the basis of observations, the chemical Quinoline (CAS no: 91-22-5)was considered to be mildly irritating to the rabbits skin.

 

Another skin irritation study was reported for same read across substance Quinoline (CAS no: 91-22-5) by INVENTORY MULTI-TIERED ASSESSMENT AND PRIORITISATION (IMAP) – NICNAS { HUMAN HEALTH TIER II ASSESSMENT FOR Quinolines; INVENTORY MULTI-TIERED ASSESSMENT AND PRIORITISATION (IMAP) – NICNAS; 2017} on intact and abraded skin of six rabbits according to the US Code of Federal Regulations (CFR) Title 16, section 1500.41.In this test, 0.5 mL of quinoline was applied on intact and abraded skin for 24 hours under occlusive condition and the animals were observed for 72 hours. The erythema and oedema scores were 0.9/3 and 1.5/3, respectively, for intact and abraded skin after 24 hours. Since the observed effects were not reversible after 72 hours, the chemicalQuinoline (CAS no: 91-22-5)was considered to be irritating to the intact and abraded skin of rabbits.

 

The above results were further supported by the experimental dermal irritation study conducted by U.S. Environmental Protection Agency {High Production Volume (HPV) Challenge Program; 2017} for read across substance 1,6-Diaminohexane (CAS no: 124-09-4) on clipped intact skin of six rabbits to assess its skin irritation potential under occlusive condition.The test material was applied to the clipped intact skin of six rabbits, three as a powder and three as a 25% aqueous solution. The application site was occluded for 25 hours and the dressing was removed after 24 hours. Observations of skin irritation were conducted by the method of Draize at 1, 24, 48, 72, 120, and 168 hours after removal of the covering. All observations of the skin for the three animals exposed to the powder were rated an 8/8 at all the observation times. Animals exposed to the aqueous preparations were scored 2.6/8 (mean of three) at the 1-hour observation and 8/8 at all other observation times. Application of either solid or diluted solution was considered to cause a corrosive effect on the skin of rabbits after a 24-hour exposure period. Thus thetest material1,6-Diaminohexane (CAS no: 124-09-4)was considered to be corrosive as powder or as 25% aqueous solution.

 

Based on the available data for the target substance 3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substancesQuinoline (CAS no: 91-22-5)and1,6-Diaminohexane (CAS no: 124-09-4),it can be concluded thatchemical 3-bromoquinoline (CAS No: 5332-24-1)is able to cause skin irritation and considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2”.

Eye irritation:

In different studies,test chemical3-bromoquinoline (CAS No: 5332-24-1)has been investigated for potential for ocular irritation to a greater or lesser extentThe studies are based on in vivo experiments in rabbits for target chemical3-bromoquinoline (CAS No: 5332-24-1)and its structurally similar read across substances3-hydroxynaphthalene-2-carboxylic acid (CAS No: 92-70-6) and Quinoline (CAS no: 91-22-5).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data which are summarized as below;

 

The prediction modelOECD QSAR toolbox version 3.3 with logPow as the primary descriptor, estimated an eye irritation potential for test chemical3-bromoquinoline (CAS No: 5332-24-1). The test substance 3-bromoquinoline (CAS No: 5332-24-1) is estimated to be irritating to eye of New Zealand White Rabbits.

 

The MAK Collection for Occupational Health and Safety {3-Hydroxy-2-naphthalin-carbonsäure [MAK Value Documentation in German language, 2006]. The MAK Collection for Occupational Health and Safety. 1–9. 2012.} and OECD SIDS{OECD SIDS; SIDS Initial Assessment Report For SIAM 19 Berlin, Germany; 19-22 October 2004} reportedan ocular irritation test of read across substance 3-hydroxynaphthalene-2-carboxylic acid (CAS No: 92-70-6) on rabbits in accordance with OECD Guide-line 405 "Acute Eye Irritation/Corrosion".During the test, about 100mg of (0.1ml) of chemical was moistened with Polyethylene Glycol 400 was installed into the eye of each of three rabbits for 24 hours and later eyes were rinsed. Theeyes were examined after 1, 24, 48, 72 hours and on day 7 and 14 after application according to Driaze method.One hour after application, swelling and conjunctival injections as well as secretion (clear, tinted by the test substance) were observed in all animals. At 24, 48 and 72 hours, conjunctivitis and diffuse corneal opacities were found. One animal showed iritis at 24 and 48 hours. 7 days after the application, corneal vascularization was observed in all animals. The Draize score was 1.1 out of a maximum of 4 for corneal opacity, 0.2 out of 2 for iritis, 1.9 out of 3 for conjunctivitis, and 1.3 out of 4 for conjunctival curling.Therefore on the basis of observations and mean scores, the chemical3-hydroxynaphthalene-2-carboxylic acid (CAS No: 92-70-6)was considered to be irritating to rabbits’ eye with the risk of serious eye damage.

 

The IFA GESTIS (GESTIS SUBSTANCE Database (information system in hazardous substance of the Berufsgenossenscheftn, 2017) conducted an eye irritation study of read across substance Quinoline (CAS no: 91-22-5) on rabbits that supports the above mentioned results. The rabbits produced score of 8 out of maximum possible score of 10 after 24 hours when one drop of chemical was installed into the eyes of each rabbit. Therefore on the basis of observations, the chemical Quinoline (CAS no: 91-22-5)was considered to be moderately irritating to the rabbits eyes.

 

The above results were further supported by another eye irritation study reported for same read across substance Quinoline (CAS no: 91-22-5) by INVENTORY MULTI-TIERED ASSESSMENT AND PRIORITISATION (IMAP) – NICNAS { HUMAN HEALTH TIER II ASSESSMENT FOR Quinolines; INVENTORY MULTI-TIERED ASSESSMENT AND PRIORITISATION (IMAP) – NICNAS; 2017} on six rabbits according to the US CFR Title 16, section 1500.42.In this test, 0.1 mL of quinoline was applied to one eye of each animal for 24 hours and the animals were observed for seven days. The irritation scores at 24–72 hours after application were 0.8/1 for corneal irritation, 0.5/1 for iris irritation, 2/3 for conjunctival redness and 2.2/3 for conjunctival chemosis. Since the observed effects were not reversible within the seven-day observation period, the chemicalQuinoline (CAS no: 91-22-5)was considered to be severely irritating to the eyes of six rabbits.

 

Based on the available data for the target substance 3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substances3-hydroxynaphthalene-2-carboxylic acid (CAS No: 92-70-6) and Quinoline (CAS no: 91-22-5),it can be concluded thatchemical 3-bromoquinoline (CAS No: 5332-24-1)is able to cause eye irritation and considered as irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Category 2”.

 

 

 

Justification for classification or non-classification

The skin and eye irritation potential of test chemical3-bromoquinoline (CAS No: 5332-24-1) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicates that the test chemical 3-bromoquinoline (CAS No: 5332-24-1)is likely to cause skin and eye irritation. Hence3-bromoquinoline (CAS No: 5332-24-1) can be classified under the category “Category 2” for skin and eye as per CLP.