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EC number: 268-387-0 | CAS number: 68083-38-5
- 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
Skin Sensitization:
The skin sensitization potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was predicted to be not sensitizing to the skin of female 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 was done using OECD QSAR toolbox v3.4
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Specific details on test material used for the study:
- - Name of test material: m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid
- IUPAC name: 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
- Molecular formula: C10H11N3O3S
- Molecular weight: 253.281 g/mole
- Smiles: O=S(=O)(O)c1cccc(N2N=C(CC2=N)C)c1
- Inchl: 1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)
- Substance type: Organic
- Physical state: Solid - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- female
- Details on test animals and environmental conditions:
- no data available
- Route:
- intradermal and epicutaneous
- Vehicle:
- not specified
- Adequacy of induction:
- not specified
- No.:
- #1
- 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
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- no signs of dermal sensitization observed
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: not sensitizing
- Conclusions:
- 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was predicted to be not sensitizing to the skin of female guinea pigs.
- Executive summary:
The skin sensitization potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was predicted to be not sensitizing to the skin of female guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes highest mode value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and "k" )
and "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 "z" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aromatic compound OR
Heterocyclic compound OR Sulfonic acid OR Sulfonic acid derivative by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic
Nitrogen, one aromatic attach [-N] OR Aromatic Carbon [C] OR Azomethine,
aliphatic attach [-N=C] OR Hydrazine [>N-N<] OR Hydroxy, sulfur attach
[-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or
tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Suflur
{v+4} or {v+6} OR Sulfinic acid [-S(=O)OH] OR Sulfonate, aromatic attach
[-SO2-O] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Amidine OR Aryl OR Overlapping
groups OR Sulfonic acid OR Unsaturated heterocyclic amine OR Unsaturated
heterocyclic fragment by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amidine OR Aryl OR Sulfonic acid
OR Unsaturated heterocyclic amine OR Unsaturated heterocyclic fragment
by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinone methides OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> Alpha, Beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> Alpha, Beta-Unsaturated Aldehydes OR Radical OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines OR Radical >> ROS formation after GSH depletion
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR Radical
>> ROS formation after GSH depletion >> Quinone methides OR SN1 OR SN1
>> Nucleophilic attack after nitrenium ion formation OR 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: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> P450 Mediated Activation of Heterocyclic Ring Systems OR
Michael addition >> P450 Mediated Activation of Heterocyclic Ring
Systems >> Furans OR Michael addition >> P450 Mediated Activation to
Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated
Activation to Quinones and Quinone-type Chemicals >> Arenes OR SN1 OR
SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >>
Aromatic azo by DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group OR
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides OR AN2 OR AN2 >> Michael-type
addition to activated double bonds in vinyl pyridines OR AN2 >>
Michael-type addition to activated double bonds in vinyl pyridines >>
Ethenyl Pyridines OR AN2 >> Nucleophilic addition at polarized
N-functional double bond OR AN2 >> Nucleophilic addition at polarized
N-functional double bond >> Arenesulfonamides OR Michael addition OR
Michael addition >> Michael addition on polarised Alkenes OR Michael
addition >> Michael addition on polarised Alkenes >> Polarised Alkene -
alkenyl pyridines, pyrazines, pyrimidines or triazines by Protein
binding by OASIS v1.4
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "l"
Similarity
boundary:Target:
CC1CC(=N)N(c2cccc(S(O)(=O)=O)c2)N=1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Amine oxides (Less susceptible) No Rank
by Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Benzene/ Naphthalene sulfonic
acids (Less susceptible) Rank C by Repeated dose (HESS)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkene OR Alkyl by Organic
Functional groups
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Cycloalkene by Organic
Functional groups
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Amidine AND Aryl AND Sulfonic
acid AND Unsaturated heterocyclic amine AND Unsaturated heterocyclic
fragment by Organic Functional groups
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Saturated heterocyclic amine by
Organic Functional groups
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Metals (1a) by DART scheme v.1.0
Domain
logical expression index: "y"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.33
Domain
logical expression index: "z"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -0.156
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin Sensitization:
In different studies,3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidhas been investigated for potential for dermal sensitization to a greater or lesser extent. The studies are based on in vivo experiments in rabbits along with predicted data for target chemical and its structurally similar read across substances, 4Aminobenzenesulfonic acid[CAS: 121-57-3] and Phenylbenzimidazole Sulfonic Acid[CAS: 27503-21-7].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
The skin sensitization potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor. 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was predicted to be not sensitizing to the skin of female guinea pigs.
This is supported by the experimental study performed by D. A. Basketter et.al (Contact Dermatitis, Volume 27, Issue 4, April 1992, Pages 209–213) for the structurally similar read across substance, 4Aminobenzenesulfonic acid[CAS: 121-57-3].Preliminary irritation tests were carried out to determine concentrations of sulphanilic acid suitable for induction of sensitization and for sensitization challenge. Dunkin-Hartley Guinea pigs weighing approximately 350 grams, 10 in the test group and 4 in the control group were used for the assay. 25% Sulphanilic acid was applied twice weekly for 2 weeks using 24 hours occlusive patches to the shoulder area of test animals to induce dermal reactions. 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 non-irritant concentration (25%). 25% in 0.9% NaCl/PEG400 (50/50, v/v) was applied to the shoulder region of the test animals and observed for erythema. Challenge sites were scored for erythema (scale 0-3) at 24 and 48 hours.
0% guinea pigs were sensitized when evaluated after the challenge exposure. Sulphanilic Acid failed to induce any evidence of sensitization at higher concentrations in the cumulative contact enhancement test (CCET). Therefore, Sulphanilic Acid (121 -57 -3) was considered to be not sensitizing.
The above results are further supported by the experimental study summarized in OPINION ON PHENYLBENZIMIDAZOLE SULFONIC ACID AND ITS SALTS- SCCP/1056/06; for the structurally similar read across substance, Phenylbenzimidazole Sulfonic Acid[CAS: 27503-21-7]. 20 Dunkin Hartley guinea pigs in test group and 10 Dunkin Hartley guinea pigs in negative controls were used. Guinea pigs were induced with intradermal injections of 0.1ml Freund’s complete adjuvant in water, Phenylbenzimidazole Sulfonic Acid 1% w/v in arachis oil, and Freund’s + Phenylbenzimidazole Sulfonic Acid 1% w/v in arachis oil (1:1) into three separate sites.After 1 week, a single topical application of0.2 – 0.3 ml Phenylbenzimidazole Sulfonic Acid 50% w/w in arachis oilunder occlusion for 48 hours was applied. On day 21 animals were challenged with 0.1-0.2 ml Phenylbenzimidazole Sulfonic Acid 25 and 10% w/w in arachis oil.
Since there was no evidence of any skin reaction, Ensulizole/Phenylbenzimidazole Sulfonic Acid (CAS No: -27503-81-7) can be concluded as not sensitizing to guinea pigs.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidwas not sensitizing to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Not Classified”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Available data for 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid indicates that it is not likely to cause any dermal sensitization to skin.
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be considered to be not sensitizer to skin and can be classified under the category “Not Classified” as per CLP regulation.
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