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EC number: 201-811-4 | CAS number: 88-22-2
- 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 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 2-amino-3,5-dimethylbenzene-1-sulfonic acid was predicted to be non sensitizing to the skin of male and female Pirbright - Hartley guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- 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 v3.4 and the 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: 2-amino-3,5-dimethylbenzene-1-sulfonic acid
- Molecular formula: C8H11NO3S
- Molecular weight: 201.245 g/mol
- Smiles notation: O=S(=O)(O)c1c(N)c(cc(C)c1)C
- InChl: 1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- Pirbright-Hartley
- Sex:
- female
- Details on test animals and environmental conditions:
- no data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Adequacy of challenge:
- not specified
- No. of animals per dose:
- 10
- Details on study design:
- no data available
- Challenge controls:
- no data available
- Positive control substance(s):
- not specified
- Positive control results:
- no data available
- Other effects / acceptance of results:
- no data available
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- no data available
- Clinical observations:
- no data available
- Remarks on result:
- no indication of skin sensitisation
- Cellular proliferation data / Observations:
- no data available
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- 2-amino-3,5-dimethylbenzene-1-sulfonic acid was predicted to be non sensitizing to the skin of male and female Pirbright - Hartley guinea pigs.
- Executive summary:
The skin sensitization potential of 2-amino-3,5-dimethylbenzene-1-sulfonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 2-amino-3,5-dimethylbenzene-1-sulfonic acid was predicted to be non sensitizing to the skin of male and female Pirbright - Hartley guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 9 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and "l" )
and "m" )
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
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 Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic
Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion
formation AND SN1 >> Nucleophilic attack after nitrenium ion formation
>> Single-Ring Substituted Primary Aromatic Amines by DNA binding by
OASIS v.1.4
Domain
logical expression index: "c"
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: "d"
Referential
boundary: The
target chemical should be classified as Aromatic amines OR Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acid moiety OR Anilines
(Hindered) by Aquatic toxicity classification by ECOSAR ONLY
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 Aromatic amines AND Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA alerts for
AMES by OASIS v.1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Radical OR Radical >> Radical
mechanism via ROS formation (indirect) 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) >> Single-Ring Substituted
Primary Aromatic Amines OR SN1 OR SN1 >> Nucleophilic attack after
nitrenium ion formation OR SN1 >> Nucleophilic attack after 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 by DNA alerts for AMES by OASIS v.1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "l"
Similarity
boundary:Target:
Cc1cc(C)cc(S(O)(=O)=O)c1N
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Similarity
boundary:Target:
Cc1cc(C)cc(S(O)(=O)=O)c1N
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "n"
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 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: "o"
Referential
boundary: The
target chemical should be classified as Group CNHal Aqueous Solubility <
0.1 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.15
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.89
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Various studieshas been investigated for the test chemical2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2)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 chemical2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2) and its structurally similar read across substances Sulphanilic Acid(CAS no:121-57-3)andMethallyl sulfonate (CAS No:-1561-92-8).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 Sodium hydrogen 8-aminonaphthalene-1,6-disulfonate was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. Sodium hydrogen 8-aminonaphthalene-1,6-disulfonate was predicted to be non sensitizing to the skin of male and female Hartley guinea pigs.
The D. A. Basketter, E. W. Scholes, M. Cumberbatch, C. D. Evans, I. Kimber (1992) conducted the cumulative contact enhancement test (CCET) to study the sensitization potential ofstructurally similar read across substanceSulphanilic Acid(CAS no:121-57-3). To induce sensitization a group of 10 guinea pig were albino Dunkin-Hartley strain and weighed approximately 350 g at the start of testing were treated twice weekly for 2 weeks using 24 hrs occluded patches containing 25% sulphanilic acid in vehicle 0.9% PEG 400 (50/50, w/w) over the shoulder region. Immediately before the third application, the test and 4 control guinea pigs were injected with Freund's complete adjuvant in the shoulder region at the site to be patched. Test and control animals were challenged after a 12 days rest period by open application at the maximum nonirritant concentration (25%). Challenge sites were scored for erythema (scale 0-3) at 24- h and 48 h. Sulphanilic Acid did not produce any positive reaction and failedto induce any evidence of sensitization at higher concentrations in the cumulative contact enhancement test (CCET). Therefore Sulphanilic Acid (CAS no: 121-57-3) was considered to be non sensitizing.
The above results were further supported by maximization test conducted byEUROPEAN COMMISSION – European Chemicals Bureau (2000) on ofstructurally similar read acrosschemicalMethallyl sulfonate(CAS No:-1561-92-8) in 20 guinea pigs. The guinea pigs did not produce any sensitization reactions. Thus Methallyl sulfonate(CAS No:-1561-92-8) was considered to be non sensitizing to the guinea pigs.
Thus on the basis of available data for thetarget chemical2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2) and its structurally similar read across substancesSulphanilic Acid(CAS no:121-57-3)and Methallyl sulfonate (CAS No:-1561-92-8),it can be concluded thatchemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2) 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 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2) and its structurally similar read across substancesSulphanilic Acid(CAS no:121-57-3)and Methallyl sulfonate (CAS No:-1561-92-8)were observed in various studies. From the results obtained from these studies it is concluded that the chemical 2-amino-3,5-dimethylbenzene-1-sulfonic acid (CAS No: 88-22-2) is not likely to cause skin sensitization and hence can be classified as non skin sensitizer.
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