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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 Irritation:
The dermal irritation potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the skin of New Zealand White rabbits.
Based on the estimated result; 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be considered irritating to skin and can be classified under the category “Category 2” as per CLP.
Eye Irritation:
The ocular irritation potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the eyes of rabbits.
Based on the estimated results, 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be considered irritating to eyes 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
- 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 toolobox 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
- 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:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- no data available
- Type of coverage:
- occlusive
- Preparation of test site:
- abraded
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 0.5ml
- Duration of treatment / exposure:
- 24 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:
- Signs of irritation observed
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Conclusions:
- 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the skin of New Zealand White rabbits.
- Executive summary:
The dermal irritation potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the skin of New Zealand White rabbits.
Based on the estimated result; 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be considered irritating to skin and can be classified under the category “Category 2” as per CLP.
Reference
Estimation
method: Takes mode value from the 5 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 (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and (
not "ae")
)
)
and ("af"
and (
not "ag")
)
)
and ("ah"
and (
not "ai")
)
)
and ("aj"
and (
not "ak")
)
)
and ("al"
and (
not "am")
)
)
and ("an"
and (
not "ao")
)
)
and ("ap"
and (
not "aq")
)
)
and ("ar"
and (
not "as")
)
)
and ("at"
and (
not "au")
)
)
and ("av"
and (
not "aw")
)
)
and ("ax"
and "ay" )
)
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 Non-covalent
interaction OR Non-covalent interaction >> DNA intercalation OR
Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives 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
>> Alkylation after metabolically formed carbenium ion species OR SN1 >>
Alkylation after metabolically formed carbenium ion species >>
Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR
SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >>
Nucleophilic attack after nitrenium ion formation >> Single-Ring
Substituted Primary Aromatic Amines OR SN2 OR SN2 >> Alkylation, direct
acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides
and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct
acting epoxides and related after P450-mediated metabolic activation OR
SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon
and Naphthalenediimide Derivatives OR SN2 >> Direct acting epoxides
formed after metabolic activation OR SN2 >> Direct acting epoxides
formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2
at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives 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 Michael
addition >> P450 Mediated Activation to Quinones and Quinone-type
Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic
hydrocarbons-Michael addition OR SN1 OR SN1 >> Iminium Ion Formation OR
SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >>
Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic
azo OR SN1 >> Nitrenium Ion formation >> Primary aromatic amine by DNA
binding by OECD
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Aldehydes OR Aromatic amines OR
Esters of organic sulfonic or sulfuric esters OR Ketones OR Sulfonic
acids or their salts by Skin irritation/corrosion Inclusion rules by BfR
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"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Transition Metals by Groups of
elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Rare Earth by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Group CN Vapour Pressure < 0.001
Pa by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Group C Vapour Pressure < 0.0001
Pa OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as (N/A) by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ab"
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: "ac"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ad"
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: "ae"
Referential
boundary: The
target chemical should be classified as Alcohol OR Alkene by Organic
Functional groups
Domain
logical expression index: "af"
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: "ag"
Referential
boundary: The
target chemical should be classified as Alkyl by Organic Functional
groups
Domain
logical expression index: "ah"
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: "ai"
Referential
boundary: The
target chemical should be classified as Benzimidazole OR Benzothiazole/
Benzoisothiazole by Organic Functional groups
Domain
logical expression index: "aj"
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: "ak"
Referential
boundary: The
target chemical should be classified as Cycloalkene by Organic
Functional groups
Domain
logical expression index: "al"
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: "am"
Referential
boundary: The
target chemical should be classified as Fused saturated heterocycles by
Organic Functional groups
Domain
logical expression index: "an"
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: "ao"
Referential
boundary: The
target chemical should be classified as Naphtalene by Organic Functional
groups
Domain
logical expression index: "ap"
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: "aq"
Referential
boundary: The
target chemical should be classified as Thioalcohol OR Triazine by
Organic Functional groups
Domain
logical expression index: "ar"
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: "as"
Referential
boundary: The
target chemical should be classified as Surfactants - Anionic by Organic
Functional groups
Domain
logical expression index: "at"
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: "au"
Referential
boundary: The
target chemical should be classified as Sulfonamide by Organic
Functional groups
Domain
logical expression index: "av"
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: "aw"
Referential
boundary: The
target chemical should be classified as No functional group found by
Organic Functional groups
Domain
logical expression index: "ax"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.41
Domain
logical expression index: "ay"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.64
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (corrosive)
Eye irritation
Link to relevant study records
- 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 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
- 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:
- rabbit
- Strain:
- not specified
- Details on test animals or tissues and environmental conditions:
- no data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- 50 mg
- Duration of treatment / exposure:
- 24 hours
- Observation period (in vivo):
- 72 hours
- Duration of post- treatment incubation (in vitro):
- no data available
- Number of animals or in vitro replicates:
- 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:
- signs of irritation observed
- Interpretation of results:
- Category 2 (irritating to eyes) based on GHS criteria
- Conclusions:
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the eyes of rabbits.- Executive summary:
The ocular irritation potential of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor.
3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was estimated to be irritating to the eyes of rabbits.
Based on the estimated results, 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be considered irritating to eyes and can be classified under the category “Category 2” as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 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 ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and "t" )
and "u" )
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and (
not "ae")
)
)
and ("af"
and (
not "ag")
)
)
and ("ah"
and (
not "ai")
)
)
and ("aj"
and (
not "ak")
)
)
and ("al"
and (
not "am")
)
)
and ("an"
and (
not "ao")
)
)
and ("ap"
and (
not "aq")
)
)
and ("ar"
and (
not "as")
)
)
and ("at"
and (
not "au")
)
)
and "av" )
and ("aw"
and (
not "ax")
)
)
and ("ay"
and "az" )
)
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 Inclusion rules not met by Skin
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Aldehydes OR Aromatic amines OR
Epoxides(=oxiranes) OR Esters of organic sulfonic or sulfuric esters OR
Ketones OR Sulfonic acids or their salts by Skin irritation/corrosion
Inclusion rules by BfR
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Organic sulphonic salts OR
Substituted indoles OR Subststituted pyrazoles OR Thiazoles and
thiazolidines by Eye irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
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 Alkaline Earth OR Halogens by
Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Metalloids by Groups of elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Rare Earth by Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Transition Metals by Groups of
elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 15
- Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical
elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Group 15 - Phosphorus P by
Chemical elements
Domain
logical expression index: "t"
Similarity
boundary:Target:
CC1CC(=N)N(c2cccc(S(O)(=O)=O)c2)N=1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Similarity
boundary:Target:
CC1CC(=N)N(c2cccc(S(O)(=O)=O)c2)N=1
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Valproic acid (Hepatotoxicity)
Alert by Repeated dose (HESS)
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Thiocarbamates/Sulfides
(Hepatotoxicity) No rank by Repeated dose (HESS)
Domain
logical expression index: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as Amineptine (Hepatotoxicity)
Alert OR Aromatic hydrocarbons (Liver enzyme induction) Rank C by
Repeated dose (HESS)
Domain
logical expression index: "ab"
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: "ac"
Referential
boundary: The
target chemical should be classified as Group CN Vapour Pressure < 0.001
Pa by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ad"
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: "ae"
Referential
boundary: The
target chemical should be classified as Group C Vapour Pressure < 0.0001
Pa OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "af"
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: "ag"
Referential
boundary: The
target chemical should be classified as Exclusion rules not met by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ah"
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: "ai"
Referential
boundary: The
target chemical should be classified as (N/A) by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v.1.2
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as AN2 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 v.1.2
Domain
logical expression index: "al"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "am"
Referential
boundary: The
target chemical should be classified as Aromatic Amine Type Compounds by
Oncologic Primary Classification
Domain
logical expression index: "an"
Referential
boundary: The
target chemical should be classified as Hydrazine by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "ao"
Referential
boundary: The
target chemical should be classified as alpha,beta-unsaturated aliphatic
alkoxy group by in vitro mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "ap"
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: "aq"
Referential
boundary: The
target chemical should be classified as Group C Aqueous Solubility <
0.0005 g/L by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ar"
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: "as"
Referential
boundary: The
target chemical should be classified as Toluene and small alkyl toluene
derivatives (8a) by DART scheme v.1.0
Domain
logical expression index: "at"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND -CH2- [cyclic]
AND Methyl [-CH3] AND Sulfonic acid / salt -> aromatic attach by
Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "au"
Referential
boundary: The
target chemical should be classified as Aliphatic ether [C-O-C] OR
Aromatic-CH by Biodegradation fragments (BioWIN MITI)
Domain
logical expression index: "av"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "aw"
Referential
boundary: The
target chemical should be classified as Aromatic-H AND Benzene AND -CH2-
[cyclic] AND Methyl [-CH3] AND Sulfonic acid / salt -> aromatic attach
by Bioaccumulation - metabolism alerts
Domain
logical expression index: "ax"
Referential
boundary: The
target chemical should be classified as N-Alkane (linear) ... < C22 by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "ay"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -3.18
Domain
logical expression index: "az"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.614
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (irreversible damage)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin Irritation:
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 irritation 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 p-toluenesulphonic acid[CAS: 104-15-4].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the skin irritation potential was estimated for3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid.3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidwas estimated to be irritating to the skin of New Zealand White rabbits.
This is supported by the experimental study summarized in GESTIS Substance Database (Information System in Hazardous Substance of the Berufsgenossenscheftn), 2016; for the structurally similar read across substance, 4Aminobenzenesulfonic acid [CAS: 121-57 -3]. 500mg of test sample was applied on rabbit skin and the rabbits were observed for signs of irritation till 24 hours.Since the rabbits produced slight irritation reactions within 24 hours, 4-Aminobenzenesulfonic acid (CAS No: 121573) was considered as irritating on rabbit skin.
The above results are supported by the experimental study summarized in U.S. Environmental Protection Agency; High Production Volume (HPV) Challenge; p-Toluenesulfonic acid (p-TSA), 2017; for the structurally similar read across substance, p-toluenesulphonic acid[CAS: 104-15-4]. The study was performed as per OECD 404 Guidelines. 500 mg wetted with 0.1 ml 0.9% saline was applied to an area of 6.25sqcm of skin of New Zealand White rabbit under semi-occlusive conditions for 4 hours. The treated sites were washed with water after the exposure period. The test sites were observed and scored according to Draize method 30-60 minutes, 24, 48 and 72 hours, and 7 days after exposure for 4 hours exposure only.
The average erythema and edema scores (24-72 hours) were 3.7 and 2 respectively. Dry, fissured skin, eschar formation, brown discolouration; scar formation and open wound after 7 days were some effects observed in rabbits. These effects were not reversible within 7 days. Hence, 4-methyl benzenesulphonic acid was considered to be corrosive to rabbit skin.
Based on the available data for the target as well as read across substances and applying the weight of evidence approach,2-methyl-4-nitroanilinewas not irritating to skin.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 2”.
Eye Irritation:
In different studies,3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidhas been investigated for potential for ocular irritation 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 p-toluenesulphonic acid[CAS: 104-15-4].The predicted data using the OECD QSAR toolbox has also been compared with the experimental data.
In a prediction done by SSS (2017) using the OECD QSAR toolbox v3.4 with log kow as the primary descriptor, the eye irritation potential was estimated for3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid.3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acidwas estimated to be irritating to the eyes of rabbits.
This is supported by the experimental study summarized in US Environmental Protection Agency Office of Pollution Prevention and Toxics (OPPT), 2013; for the structurally similar read across substance, p-toluenesulphonic acid[CAS: 104-15-4].The study was performed as per OECD 405 Guidelines.
Undiluted 4-methyl benzenesulphonic acid was instilled in the eyes of 9 rabbits for 5,10 or 30 seconds (3 animals for each duration). The rabbits were observed till 14 days for signs of irritation. The ocular reactions were scored with maximum score being 110.The overall irritation scores were 83.6, 110,110 for the 5,10 and 30 second exposures respectively. The effects observed were not fully reversible within 14 days.
Based on the scores and observations, 4-methyl benzenesulphonic acid can be considered to be corrosive to rabbit eyes.
These results are further supported by the experimental study summarized in Chemosphere, Vol. 28, No. 12, pp. 2203.2236, 1994; for the structurally similar read across substance, 4Aminobenzenesulfonic acid [CAS: 121-57-3].100 mg of the test chemical was instilled into the eyes of rabbits and effects were observed for 24 hours. Moderate irritation effects were observed after 24 hours of instillation of the test chemical. Therefore, sulphanilic acid was considered to be moderately irritating to eyes.
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 irritating to eyes.Comparing the above annotations with the criteria of CLP regulation, test chemical can be classified under the category “Category 2”.
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 likely to cause irritation or corrosion to skin and eyes.
Hence, 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be classified under the category “Category 2” as per CLP regulation.
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