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Description of key information

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:
other: Data from OECD Q(S)AR toolbox v 3.3
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to guideline
Guideline:
other: predicted data
Principles of method if other than guideline:
Prediction was done using OECD QSAR toolbox version 3.3
GLP compliance:
not specified
Species:
rabbit
Strain:
other: HC:NZW
Type of coverage:
semiocclusive
Preparation of test site:
shaved
Vehicle:
water
Controls:
not specified
Amount / concentration applied:
500 mg moistened with water
Duration of treatment / exposure:
4 hours
Observation period:
7 days
Number of animals:
3
Details on study design:
no data
Irritation parameter:
overall irritation score
Basis:
mean
Time point:
other: 7 days
Score:
0
Remarks on result:
other: no irritation observed





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

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aniline AND Aryl AND Fused carbocyclic aromatic AND Naphtalene AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aniline AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group OR Acylation >> Acylation involving an activated (glucuronidated) sulfonamide group >> Arenesulfonamides OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR AN2 >> Michael addition to activated double bonds OR AN2 >> Michael addition to activated double bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems OR AN2 >> Michael addition to activated double bonds in heterocyclic ring systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures  >> N-Substituted Aromatic Amines OR AN2 >> Nucleophilic addition at polarized N-functional double bond OR AN2 >> Nucleophilic addition at polarized N-functional double bond >> Arenesulfonamides OR AN2 >> Schiff base formation with carbonyl compounds (AN2) OR AN2 >> Schiff base formation with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives OR Michael addition OR Michael addition >> Michael addition on polarised Alkenes OR Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones  OR No alert found OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aromatic carbonyl compounds OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones OR Schiff base formation >> Schiff base on pyrazolones and pyrazolidinones >> Pyrazolones and Pyrazolidinones OR SN2 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 by OASIS v1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as High (Class III) AND Low (Class I) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CNS Surface Tension > 62 mN/m AND Group All Melting Point > 200 C AND Group CNS log Kow < 0.5 AND Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Group All log Kow < -3.1 OR Group CN Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight > 380 g/mol OR Group CNS log Kow < -2 by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "n"

Similarity boundary:Target: Nc1cccc2cc(S(O)(=O)=O)ccc12
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.42

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.42

Interpretation of results:
not irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:

The test substance was estimated to be not irritating to skin of rabbits
Executive summary:

The skin irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox version 3.3

The test substance was estimated to be not irritating to skin of rabbits.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not 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:
other: data from OECD Q(S)AR toolbox
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to guideline
Guideline:
other: predicted data
Principles of method if other than guideline:
Data is from OECD Q(S)AR toolbox v 3.3
GLP compliance:
not specified
Species:
rabbit
Strain:
other: HC:NZW
Vehicle:
unchanged (no vehicle)
Controls:
not specified
Amount / concentration applied:
39 mg
Duration of treatment / exposure:
24 hours
Observation period (in vivo):
21 days
Number of animals or in vitro replicates:
3
Irritation parameter:
overall irritation score
Basis:
mean
Time point:
other: 21 days
Score:
0
Remarks on result:
other: no irritation observed





Estimation method: Takes mode value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aniline AND Aryl AND Fused carbocyclic aromatic AND Naphtalene AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aniline AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Amine AND Aromatic compound AND Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Non binder, without OH or NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND Group All Melting Point > 200 C AND Group CNS Melting Point > 200 C AND Group CNS Melting Point > 50 C by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L OR Group All log Kow < -3.1 OR Group CN Aqueous Solubility < 0.1 g/L OR Group CNHal Aqueous Solubility < 0.004 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNS log Kow < -2 OR Group CNS log Kow > 1.5 by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -1.88

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.412

Interpretation of results:
not irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
(5or8)-aminonaphthalene-2-sulphonic acid was considered not irritant to the eyes.
Executive summary:

The eye irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox version 3.3

The test substance was estimated to be not irritating to rabbits eyes.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Additional information

Skin irritation

The skin irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid  (51548-48-2) was estimated using OECD QSAR toolbox version 3.3. The test substance was estimated to be not irritating to skin of rabbits.

In other study by (EUROPEAN COMMISSION – European Chemicals Bureau, 2000) with similar substance (81-11-8) was observed in rabbit. The skin irritation study of, 4’-Diamino-2, 2'-stilbenedisulfonic acid (CAS No: 81-11-8) was performed in rabbits to determine its irritation potential. Since no irritation was noted the test material 4,4'-Diamino-2,2'-stilbenedisulfonic acid was found to be non irritant on rabbits’ skin.

In other study by (BG Chemie, 2000) with similar substance (90-51-7) was observed in rabbit. Skin irritation test of 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was conducted in rabbits. 500 mg of test chemical was applied to the inner surface of the ears of 2 rabbits under adhesive dressing of 24 h. After 7 days of observation, no irritation was observed. Hence, the substance 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was considered to be a non irritant.

On the basis of available information for the target as well as read across substance and applying weight of evidence approach, the test substance can be considered as not irritating to the skin.

Eye Irritation:

The eye irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox version 3.3. The test substance was estimated to be not irritating to rabbits eyes.

 

Studies on similar substance (831-52-7) from JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY, 1992, no eye irritation was observed. The ocular irritation potential of 2.5% aqueous Sodium Picramate (buffered to pH 7) was evaluated using three albino rabbits. The test substance (0.1 ml) was instilled into eyes and the lids were held together for 1 s. At 10 s post-instillation, the eyes were rinsed with 20 ml of distilled water. Untreated eyes served as controls. Reactions were scored according to the Illustrated Guide for Grading Eye Irritation Caused by Hazardous Substances (Consumer Product Safety Commission). Scoring was performed 24, 48 and 72 hours post-instillation. A reaction was classified as positive based on either of the following observations: (1) corneal ulceration, other than fine stippling ; (2) corneal opacity, other than a slight dulling of the normal lustre ; (3) inflammation of the iris, other than a slight deepening of the folds or a slight circumcorneal injection of the blood vessels ; (4) production in the conjunctivae (excluding the cornea and iris) of an obvious swelling with partial eversion of the lids or a diffuse crimson-red with individual vessels not easily discernible. Mild conjunctival inflammation was observed in each animal. Sodium Picramate was found to be a non irritant under the test conditions.

 

Studies on similar substance (90-51-7), from BG Chemie, 2000, no eye irritation was observed. Eye irritation test of 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was conducted in rabbits. 50 mg of test chemical was instilled into the conjunctival sac of 2 rabbits. One hour after application, slight reddening was observed, which cleared up completely after 3 days. Hence, the substance 6-Amino-4-hydroxy-2-naphthalene-6-sulfonic acid was considered to be not irritating to rabbit eyes.

Studies on similar substance (87-02-5), Chemosphere, 2000, no eye irritation was observed. In an eye irritation study in rabbits, 50 mg 7-amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) was instilled into the conjunctival sac of 2 animals. New Zealand white rabbits were used for the study. The animals were observed for 7 days. No eye irritation was observed after 7 days.

Hence 7 -amino-4 -hydroxy-2 -naphthalenesulfonic acid can be considered non-irritant to rabbit eyes.

In another study from BG Chemie, 2000 for the CAS 87-02-5, no eye irritation was noted. In an eye irritation study in rabbits, 50 mg 7-amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) was instilled into the conjunctival sac of 2 animals. New Zealand white rabbits were used for the study. The animals were observed for 24 hours. Mild eye irritation was observed after 24 hours. Hence 7-amino-4-hydroxy-2-naphthalenesulfonic acid (I acid) can be considered not irritating to rabbit eyes.

Therefore, on the basis of available information for target chemical and its various read across,(5or8)-aminonaphthalene-2-sulphonic acid can be considered not irritating to rabbit eyes.

 Therefore, on the basis of available information for target chemical and its various read across,(5or8)-aminonaphthalene-2-sulphonic acid can be considered not irritating to rabbit eyes.


Justification for selection of skin irritation / corrosion endpoint:
The skin irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid (51548-48-2) was estimated using OECD QSAR toolbox version 3.3.
The test substance was estimated to be not irritating to skin of rabbits.

Justification for selection of eye irritation endpoint:
The eye irritation potential for (5or8)-aminonaphthalene-2-sulphonic acid was estimated using OECD QSAR toolbox version 3.3
The test substance was estimated to be not irritating to rabbits eyes.

Justification for classification or non-classification

The test substance (5Or8)-aminonaphthalene-2-sulphonic acid was not irritating to both skin and eye ,so it can be classified as non-irritant.