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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
Key value for chemical safety assessment
Effects on fertility
Description of key information
Toxicity to reproduction
The reproductive toxicity of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and NOAEL was estimated to be 794.84 mg/kg bw. When male and female wistar rats were exposed with 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) orally.
Thus, based on the above predictions and experimental study of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) and its structurally similar read across substance, No Observed Adverse Effect Level (NOAEL) was considered to be 794.84 mg/kg bw Thus, comparing this value with the criteria of CLP regulation 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)cannot be classified as reproductive toxicant.
Link to relevant study records
- Endpoint:
- toxicity to reproduction
- 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:
- equivalent or similar to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.4, 2018
- GLP compliance:
- not specified
- Limit test:
- no
- Justification for study design:
- No data available
- 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:
- rat
- Strain:
- Wistar
- Details on species / strain selection:
- No data available
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: gavage
- Type of inhalation exposure (if applicable):
- other: NOT_SPECIFIED
- Vehicle:
- not specified
- Details on exposure:
- No data available
- Details on mating procedure:
- No data available
- Analytical verification of doses or concentrations:
- not specified
- Duration of treatment / exposure:
- 13 weeks
- Frequency of treatment:
- Daily
- Details on study schedule:
- No data available
- Dose / conc.:
- 794.84 mg/kg bw/day (nominal)
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- No data available
- Positive control:
- No data available
- Parental animals: Observations and examinations:
- No data available
- Oestrous cyclicity (parental animals):
- No data available
- Sperm parameters (parental animals):
- No data available
- Litter observations:
- No data available
- Postmortem examinations (parental animals):
- No data available
- Postmortem examinations (offspring):
- No data available
- Statistics:
- No data available
- Reproductive indices:
- No data available
- Offspring viability indices:
- No data available
- Clinical signs:
- not specified
- Dermal irritation (if dermal study):
- not specified
- Mortality:
- not specified
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Behaviour (functional findings):
- not specified
- Immunological findings:
- not specified
- Organ weight findings including organ / body weight ratios:
- no effects observed
- Histopathological findings: non-neoplastic:
- not specified
- Histopathological findings: neoplastic:
- not specified
- Other effects:
- not specified
- Reproductive function: oestrous cycle:
- not specified
- Reproductive function: sperm measures:
- not specified
- Reproductive performance:
- no effects observed
- Dose descriptor:
- NOAEL
- Effect level:
- 794.84 mg/kg bw/day
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- reproductive performance
- Remarks on result:
- other: overall no effects on reproductive performance
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Clinical signs:
- no effects observed
- Dermal irritation (if dermal study):
- not specified
- Mortality / viability:
- no mortality observed
- Body weight and weight changes:
- not specified
- Food consumption and compound intake (if feeding study):
- not specified
- Food efficiency:
- not specified
- Water consumption and compound intake (if drinking water study):
- not specified
- Ophthalmological findings:
- not specified
- Haematological findings:
- not specified
- Clinical biochemistry findings:
- not specified
- Urinalysis findings:
- not specified
- Sexual maturation:
- not specified
- Organ weight findings including organ / body weight ratios:
- not specified
- Gross pathological findings:
- no effects observed
- Histopathological findings:
- not specified
- Other effects:
- not specified
- Behaviour (functional findings):
- not specified
- Developmental immunotoxicity:
- not specified
- Dose descriptor:
- NOAEL
- Generation:
- F1
- Effect level:
- 794.84 mg/kg bw/day (nominal)
- Based on:
- test mat.
- Sex:
- male/female
- Basis for effect level:
- clinical signs
- mortality
- gross pathology
- Remarks on result:
- other: overall no developmental toxic effects observed
- Critical effects observed:
- not specified
- System:
- other: not specified
- Organ:
- not specified
- Treatment related:
- not specified
- Dose response relationship:
- not specified
- Relevant for humans:
- not specified
- Reproductive effects observed:
- not specified
- Conclusions:
- In reproductive toxicity study, NOAEL was estimated to be 794.84 mg/kg bw. When male and female wistar rats were exposed with 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)orally.
- Executive summary:
The reproductive toxicity of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and NOAEL was estimated to be 794.84 mg/kg bw. When male and female wistar rats were exposed with 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)orally.
Reference
The
prediction was based on dataset comprised from the following
descriptors: NOAEL
Estimation method: Takes average value from the 7 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 (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and "ac" )
and ("ad"
and (
not "ae")
)
)
and ("af"
and "ag" )
)
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 Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Non binder, impaired OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, MW>500 by Estrogen
Receptor Binding
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Weak binder, NH2 group by
Estrogen Receptor Binding
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as 3-Methylcholantrene
(Hepatotoxicity) Alert by Repeated dose (HESS)
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 Aromatic hydrocarbons (Liver
enzyme induction) Rank C 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 Chlorphentermine
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Perhexiline (Hepatotoxicity)
Alert OR Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Similarity
boundary:Target:
CC1CC(=N)N(c2cccc(S(O)(=O)=O)c2)N=1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
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"
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: "v"
Referential
boundary: The
target chemical should be classified as Group C Aqueous Solubility <
0.0001 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "w"
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: "x"
Referential
boundary: The
target chemical should be classified as Subststituted pyrazoles by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "y"
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: "z"
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: "aa"
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: "ab"
Referential
boundary: The
target chemical should be classified as Exclusion rules not met by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as 10 to 100 days by Ultimate biodeg
Domain
logical expression index: "af"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.28
Domain
logical expression index: "ag"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.26
Effect on fertility: via oral route
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- NOAEL
- 794.84 mg/kg bw/day
- Study duration:
- subchronic
- Species:
- rat
- Quality of whole database:
- Data is Klimicsh 2 and from QSAR Toolbox 3.4. (2018)
Effect on fertility: via inhalation route
- Endpoint conclusion:
- no study available
Effect on fertility: via dermal route
- Endpoint conclusion:
- no study available
Additional information
Reproductive toxicity
In different studies 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) has been investigated for reproductive toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in rats for 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5).The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies performed on structurally similar read across substance.
The reproductive toxicity of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)was estimated by SSS (2017) using OECD QSAR toolbox v3.4 with log kow as the primary descriptor and NOAEL was estimated to be 794.84 mg/kg bw. When male and female wistar rats were exposed with 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) orally.
Further supported by experimental study conducted byU. S. Environmental Protection Agency (EPA) Office of Pollution Prevention and Toxic Substances (OPPTS)(U. S. Environmental Protection Agency, Hazard Characterization Document, March, 2015) on structurally similar read across substance Sulfanilic acid (121-57-3). In a Reproduction Toxicity Screening Test, wistar male and female rat were treated with Sulfanilic acid (121-57-3)in the dose concentration of0 (water), 62.5 (50), 250 and 1000 mg/kg-bw orally by gavage in water .12 males and 12 females were placed in each dose group. Males were dosed daily for a minimum of four weeks, including a minimum of two weeks prior to mating and continued throughout the mating period until the study was terminated. Females were dosed two weeks prior to mating, until conception, throughout pregnancy and at least four days after delivery. Females showing no evidence of copulation were re-grouped with proven sires for a second mating phase. All the animals were observed for Survival, general condition, body weights, food and water consumption. At the end of the in-life phase, gross necropsy was performed, with organ mass recorded, tissues and organs preserved and processed histologically. A histopathological examination was conducted on samples from the 1000mg/kg-bw/day dose groups and the vehicle groups. No mortality was observed in treated male and female rats as compared to control. Rats at the1000mg/kg-bw/day dose showed oronasal bleeding during the first week and occasionally throughout the study. No effects were seen on body mass as well as food and water consumption was noted. at gross necropsy, No changes in organ weights of reproductive organs were noted. Noteworthy were the statistically insignificant, mild effects on litter mass of the high dose group and on pre-implantation loss of the 250mg/kg-bw/day and 1000 mg/kg-bw/day dose group. Similarly there was a mild tendency of relatively low total numbers of pups born with increasing test item dosage and a low mean number of live pups per dam at day 4 post-partum. Hence NOAEL was considered to be 1000 mg/kg/day for P generation and LOAEL was considered to be 250 mg/kg bw /day for F1 generation, when male and female wistar rats treated with Sulfanilic acid (121-57-3) orally by gavage.
Further supported by experimental study conducted byHealth and Consumer Protection Directorate General(Opinion on Phenylbenzimidazole Sulfonic Acid and its Salts- Sccp/1056/06)on structurally similar read across substance2-Phenylbenzimidazole-5-sulfonic acid (CAS No.- 27503-81-7). The study was conducted to determine the reproductive toxicity potential of 2-Phenylbenzimidazole-5-sulfonic acid (CAS No.- 27503-81-7) when administered orally to rats. Virgin female rats were used for the study. Two dose groups (25 animals each) were used, one test- (1000 mg/kg bw) and one control group (0 mg/kg bw). They were dosed from day 6-15 post coitum and kept off-dose from day 16-19. There were no signs of toxicity in dams. Animals were sacrificed on day 20 and necropsied. Reproductive parameters were examined [viz.no. of corpora lutea, no. of implantations and resorptions (complete, early and late)]. Foetuses were weighed, inspected macroscopically for external malformations and prepared for inspection for visceral and skeletal malformations (by transverse section and double staining respectively). They did not show any such malformations. Skeletal variations were the same (nature and frequency) in test- and control group. No effect was observed on numbers of corpora lutea, implantation sites, and viable fetuses were found. Therefore, under the condition of this study, the no-observed-adverse-effect level (NOAEL) for dams and foetuses was considered to be 1000 mg/kg bw.
Thus, based on the above predictions and experimental study of 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) and its structurally similar read across substance, No Observed Adverse Effect Level (NOAEL) was considered to be 794.84 mg/kg bw Thus, comparing this value with the criteria of CLP regulation 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5)cannot be classified as reproductive toxicant.
Effects on developmental toxicity
Effect on developmental toxicity: via oral route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via inhalation route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via dermal route
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus, comparing this value with the criteria of CLP regulation 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (68083-38-5) cannot be classified as reproductive toxicant.
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.