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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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening tests
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Principles of method if other than guideline:
- The prediction was done by using OECD QSAR tool box v3.3
- 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 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Microorganisms
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- other: BOD
- Key result
- Parameter:
- other: % degradation by BOD
- Value:
- 0
- Sampling time:
- 28 d
- Remarks on result:
- other: other details not available
- Details on results:
- Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter in 28 days.
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid is not readily biodegradable.
- Executive summary:
Biodegradability of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid is not readily biodegradable.
Reference
The
prediction was based on dataset comprised from the following
descriptors: BOD
Estimation method: Takes average 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 (
not "l")
)
)
and "m" )
and "n" )
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and "v" )
)
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 >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes 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 >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide
Derivatives OR Non-covalent interaction >> DNA intercalation >> Quinones
and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via
ROS formation (indirect) OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >>
Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl
Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >>
Quinones and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines 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 carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds
OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR
SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
Fused-Ring Primary Aromatic Amines 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 SN1 >> Nucleophilic attack after nitrosonium cation
formation OR SN1 >> Nucleophilic attack after nitrosonium cation
formation >> N-Nitroso Compounds 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 Acylation OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR 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 of Heterocyclic Ring Systems >>
Thiophenes-Michael addition 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 >> Nitrenium Ion
formation OR SN1 >> Nitrenium Ion formation >> Primary (unsaturated)
heterocyclic amine OR SN1 >> Nitrenium Ion formation >> Primary aromatic
amine OR SN2 OR SN2 >> P450 Mediated Epoxidation OR SN2 >> P450 Mediated
Epoxidation >> Thiophenes-SN2 by DNA binding by OECD
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 Non binder, impaired OH or NH2
group OR Non binder, MW>500 OR Non binder, non cyclic structure OR
Strong binder, NH2 group by Estrogen Receptor Binding
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.4
Domain
logical expression index: "l"
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 addition
to activated double bonds OR AN2 >> Michael addition to activated double
bonds >> alpha,beta-Unsaturated Carbonyls and Related Compounds 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 conjugated systems
with electron withdrawing group OR Michael addition >> Michael addition
on conjugated systems with electron withdrawing group >>
N-Sulfonylazomethynes OR Michael addition >> Michael addition on
polarised Alkenes OR Michael addition >> Michael addition on polarised
Alkenes >> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines
or triazines OR Michael addition >> Michael type addition on quinone
type chemicals OR Michael addition >> Michael type addition on quinone
type chemicals >> Pyranones, Pyridones (and related nitrogen chemicals)
by Protein binding by OASIS v1.4
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Class 5 (Not possible to
classify according to these rules) by Acute aquatic toxicity
classification by Verhaar (Modified) ONLY
Domain
logical expression index: "n"
Similarity
boundary:Target:
CC1CC(=N)N(c2cccc(S(O)(=O)=O)c2)N=1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
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 Aliphatic amines (Mucous
membrane irritation) Rank C by Repeated dose (HESS)
Domain
logical expression index: "q"
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: "r"
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: "s"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND
Heterocyclic compound AND Sulfonic acid AND Sulfonic acid derivative by
Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Anion OR Cation OR No functional
group found OR Sulfinic acid derivative by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "u"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 227
Da
Domain
logical expression index: "v"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 357
Da
Description of key information
Biodegradability of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid is not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Predicted data for the target compound 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5)and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the biodegradation end point which are summarized as below:
In first weight o f evidence study the biodegradability of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemicals with log Kow as primary descriptor. Percent degradation of test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid was determined to be 0.0% by considering BOD as parameter and microorganisms as inoculum in 28 days. On the basis of percent biodegradability it is concluded that test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid is not readily biodegradable.
Next predicted data study was done by using the Estimation Programs Interface Suite (EPI suite, 2017) to estimated the biodegradation potential of the test compound m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid (CAS no. 68083 -38 -5) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical m-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid is expected to be not readily biodegradable.
Another study was experimental study done from authoritative database (J CHECK, 2017) in this study the biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance 3 -aminobenzenesulfonic acid (CAS no. 121 -47 -1). Concentration of inoculum i.e, sludge used was 30 mg/l and initial test substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance 3 -aminobenzene sulfonic acid was determined to be 1.1 and <0% by BOD, O2 consumption, TOC removal, test material analysis and UV-Vis parameter in 28 days. Thus, based on percentage degradation, 3 -aminobenzenesulfonic acid is considered to be not readily biodegradable in nature.
Last study was also experimental study done from same source as mentioned above (J CHECK, 2017) in this study the Biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance Sulfanilic acid. Concentration of inoculum i.e, sludge used was 100 mg/l and initial test substance conc. used in the study was 30 mg/l. The percentage degradation of read across substance was determined to be 3% by BOD, 4% by TOC removal and 1% by HPLC in 28 days. Thus, the substance Sulfanilic acid is not expected to be readily biodegradable in water.
On the basis of results of above mentioned studies for target chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid (CAS no. 68083 -38 -5)( from OECD QSAR tool boxv3.3 and EPI suite) and supporting weight of evidence study ( from J Check, 2017). It is concluded that the test chemical 3-(5-imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid can be expected to be not readily biodegradable.
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