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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: Predicted data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 170.447 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5). EC50 mobility value was estimated to be 170.4467 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5) was likely to be not toxic to aquatic invertebrate.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5). EC50 mobility value was estimated to be 170.4467 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5) was likely to be not toxic to aquatic invertebrate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
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 (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and "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 "ak" )
)
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 >> Flavonoids 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 >> Organic Azides OR
Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic
Hydrocarbon and Naphthalenediimide Derivatives OR Radical OR Radical >>
Radical mechanism by ROS formation OR Radical >> Radical mechanism by
ROS formation >> Organic Azides OR Radical >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Flavonoids OR Radical >> Radical mechanism via ROS
formation (indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical
mechanism via ROS formation (indirect) >> Single-Ring Substituted
Primary Aromatic Amines 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
nitrene formation OR SN1 >> Nucleophilic attack after nitrene formation
>> Organic Azides OR SN1 >> Nucleophilic attack after nitrenium ion
formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >>
p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium
ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN2
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 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2
>> Alkylation, nucleophilic substitution at sp3-carbon atom >>
Sulfonates and Sulfates 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 Protein
binding by OASIS v1.4
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds OR AN2
>> Nucleophilic addition to pyridonimine tautomer of aminopyridoindoles
or aminopyridoimidazoles (hypothesized) OR AN2 >> Nucleophilic addition
to pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles
(hypothesized) >> Heterocyclic Aromatic Amines OR Michael addition OR
Michael addition >> Michael addition on alpha,beta-Unsaturated carbonyl
compounds OR Michael addition >> Michael addition on
alpha,beta-Unsaturated carbonyl compounds >> alpha,beta-Aldehydes OR
Michael addition >> Michael addition on conjugated systems with electron
withdrawing group OR Michael addition >> Michael addition on conjugated
systems with electron withdrawing group >> Conjugated systems with
electron withdrawing groups OR Nucleophilic addition OR Nucleophilic
addition >> Addition to carbon-hetero double bonds OR Nucleophilic
addition >> Addition to carbon-hetero double bonds >> Ketones OR Radical
reactions OR Radical reactions >> ROS generation and direct attack of
hydroxyl radical to the C8 position of nucleoside base OR Radical
reactions >> ROS generation and direct attack of hydroxyl radical to the
C8 position of nucleoside base >> Heterocyclic Aromatic Amines OR Schiff
base formation OR Schiff base formation >> Schiff base formation with
carbonyl compounds OR Schiff base formation >> Schiff base formation
with carbonyl compounds >> Aldehydes 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 by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Aliphatic Amines OR Alkoxy
Silanes OR Anilines (amino-meta) by Aquatic toxicity classification by
ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Inorganic Compound by Aquatic
toxicity classification by ECOSAR
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Alkyl substituent on aromatic
ring OR Anthracene by Bioaccumulation - metabolism alerts
Domain
logical expression index: "o"
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: "p"
Referential
boundary: The
target chemical should be classified as Aomatic Sulfur by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "q"
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: "r"
Referential
boundary: The
target chemical should be classified as Unsubstituted aromatic (3 or
less rings) OR Unsubstituted Cycloalkane OR Unsubstituted phenyl group
(C6H5-) by Bioaccumulation - metabolism alerts
Domain
logical expression index: "s"
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: "t"
Referential
boundary: The
target chemical should be classified as Triazine ring (symmetric) by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "u"
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: "v"
Referential
boundary: The
target chemical should be classified as Number of fused 6-carbon
aromatic rings OR Polyaromatic hydrocarbon (4 or more rings) OR Pyridine
ring by Bioaccumulation - metabolism alerts
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as Group 5 - Trans.Metals V,Nb,Ta
by Chemical elements
Domain
logical expression index: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as Group 7 - Trans.Metals Mn,Tc,Re
by Chemical elements
Domain
logical expression index: "ab"
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: "ac"
Referential
boundary: The
target chemical should be classified as Alkene by Organic Functional
groups
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 Alkyl OR Allyl by Organic
Functional groups
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Chromates by OECD HPV Chemical
Categories
Domain
logical expression index: "ah"
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: "ai"
Referential
boundary: The
target chemical should be classified as Metal atoms were identified by
DART scheme v.1.0
Domain
logical expression index: "aj"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.34
Domain
logical expression index: "ak"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.24
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5). EC50 mobility value was estimated to be 170.4467 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5) was likely to be not toxic to aquatic invertebrate.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 170.447 mg/L
Additional information
Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) towards invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to aquatic invertebrate was predicted 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5). EC50 mobility value was estimated to be 170.4467 mg/l for Daphnia magna for 48 hrs duration. It was concluded that 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS: 68083-38-5) was likely to be not toxic to aquatic invertebrate.
The above predicted data of target chemical is supported by the experimental study of structurally similar read across 6-aminonaphthalene- 2-sulphonic acid (CAS No. 93-00-5) from the experimental UERL lab report 2017, suggests that the Daphnia sp., Acute Immobilization Test according to OECD Guideline 202 was conducted for 6-aminonaphthalene-2-sulphonic acid (CAS No.93-00-5) to assess the toxic effects of the test compound on the test Daphnids. Beaker containing 20ml of media with 10 Daphinds. A semi-static procedure was used for the study. The nominal concentration selected for the experiment was 100 mg/L and test Daphnids were exposed to this concentration for 48hours. The Effective concentrations EC50 was found to be >100 mg/L.
Thus, according to the CLP Criteria for aquatic classification of thesubstance, it is concluded that 6-aminonaphthalene- 2-sulphonic acid (CAS No. 93-00-5) does not exhibit toxicity to aquatic invertebrate (daphnia magna) andtherefore it cannot be classified as hazardous substance.
EC50 (48 hours) Experimental = >100 mg/L.
Another supporting experimental study for the structurally similar read across Sulfanilic acid (121-57-3) from the publication chemosphere 1994, also suggests that the To study the effects of 4-aminobenzenesulfonic acid on aquatic invertebrate test was carried out for 24 hr.
The effective concentration EC50 value for short term toxicity to aquatic invertebrates for Sulfanilic acid(121-57-3) in 24 hrs is109.13 mg/l. It can be concluded from the value that the Sulphanilic acid is not toxic to the aquatic invertebrate.Based on the result, Sulfanilic acid (121-57-3) was considered as :not classified" as per the CLP regulations.
Thus based on the effect concentrations which is in the range >100 mg/l to 170.442 mg/l give the conclusion that test substance m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.
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.