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Diss Factsheets

Administrative data

Description of key information

The skin sensitization potential of 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) was estimated by SSS (QSAR) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the five closest read across substances. 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) was predicted to be non sensitizing to the skin of mouse.

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
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: Predicted data
Principles of method if other than guideline:
Prediction is done using OECD QSAR Toolbox version 3.3 with logKow as the primary descriptor.
GLP compliance:
not specified
Type of study:
other: estimation
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid
- Molecular formula (if other than submission substance): C12H13N3O5S
- Molecular weight (if other than submission substance): 311.314 g/mol
- Substance type: Organic
- Physical state: Solid
- Purity: no data
- Impurities (identity and concentrations): no data
Species:
mouse
Strain:
CBA:J
Sex:
female
Details on test animals and environmental conditions:
No data available
Reading:
1st reading
Group:
test chemical
Dose level:
no data
Clinical observations:
no positive rections to the skin were not observed
Remarks on result:
no indication of skin sensitisation

The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
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 ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and "o" )  )

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 SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA binding by OECD

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA intercalation >> Quinones OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Diazenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers by DNA binding by OASIS v.1.3

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, MW>500 OR Non binder, non cyclic structure 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 alert found by Protein binding by OASIS v1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides 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  by Protein binding by OASIS v1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic Amine Type Compounds by Oncologic Primary Classification

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Not classified by Oncologic Primary Classification

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.97

Interpretation of results:
not sensitising
Conclusions:
2-(4-aminoanilino)-5-nitrobenzenesulphonic acid was estimated to be not sensitizng to the skin of mouse.
Executive summary:

2-(4-aminoanilino)-5-nitrobenzenesulphonic acid was estimated to be not sensitizng to the skin of mouse.

Based on the estimated results, 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid can be considered not sensitizing to skin and can be classified under the category “Not Classified” as per CLP regulation.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not sensitising)
Additional information:

In different studies, 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) has been investigated for potential of skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pig for target chemical 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) and its structurally similar read across substances Dapsone (80-08-0) The predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.

 

The skin sensitization potential of 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) was estimated by SSS (QSAR) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) was predicted to be non-sensitizing to the skin of mouse.

Supported by experimental study conducted by National Technical Reports library (NTRL) 1991) to evaluate the skin sensitizing potential of read Dapsone (80-08-0) in guinea pig. In a preliminary dose-range finding study, four animals (two males and two females) were exposed to one concentration (as received) of Dapsone at four skin sites. Based upon the results of the dose-range finding study, the dose chosen for induction was 100 %.Dapsone was dermally applied to twenty guinea pigs (ten males and ten females for a total of three six-hour insult periods at a 100 % concentration. An additional group of ten guinea pigs (five males and five females) was treated with 1-chloro-2,4-dinitrobenzene at 0.3% concentration for a total of three six-hour insult periods. Fourteen days after the last induction period, all animals were challenged at a naive site. A positive response was elicited in the animals receiving the positive control article, 1-chloro-2,4-dinitrobenzene (DNCB).Redness and edema scores in all animals at 24 and 48 h recorded after each treatment and at 24 and 48 h after the challenge.

No positive responses were observed in guinea pig receiving dapsone at a 100 % concentration at 24 or 48 hours after the challenge. Dapsone did not cause hypersensitivity in quinea piqs. Hence Dapsone is not sensitizer to the skin of Guinea pig.

Thus based on the above predictions on 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2)) as well as its read across and applying weight of evidence, it can be concluded that 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) can be considered as not classified for skin sensitization

Respiratory sensitisation

Endpoint conclusion
Endpoint conclusion:
no study available

Justification for classification or non-classification

Thus comparing the above annotations with the criteria of CLP regulation, 2-(4-aminoanilino)-5-nitrobenzenesulphonic acid (91-29-2) can be considered as not classified for skin sensitization.