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EC number: 220-051-4 | CAS number: 2618-96-4
- 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
Genetic toxicity in vitro
Description of key information
Prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) . The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. N-(phenylsulfonyl)benzenesulfonamide was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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 3.4 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.4, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - Name of test material : N-(phenylsulphonyl)benzenesulphonamide
- Common name : N-(benzenesulfonyl)benzenesulfonamide
- Molecular formula : C12H11NO4S2
- Molecular weight : 297.354 g/mol
- Smiles notation : O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
- InChl : 1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H
- Substance type: Organic
- Physical state: Solid - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable.
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction is done considering a dose dependent increase in the number of revrtants/plate
- Statistics:
- not specified
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) . The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. N-(phenylsulfonyl)benzenesulfonamide was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and "k" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Nucleophilic
addition at polarized N-functional double bond AND AN2 >> Nucleophilic
addition at polarized N-functional double bond >> Arenesulfonamides by
Protein binding by OASIS v1.4
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Nucleophilic
addition at polarized N-functional double bond AND AN2 >> Nucleophilic
addition at polarized N-functional double bond >> Arenesulfonamides by
Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Amides by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.4
Domain
logical expression index: "e"
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 >> Michael-type addition, quinoid
structures >> Quinones and Trihydroxybenzenes OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> Hydroxamic Acids OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR AN2 >> Michael-type conjugate addition
to activated alkene derivatives OR AN2 >> Michael-type conjugate
addition to activated alkene derivatives >> Alpha-Beta Conjugated Alkene
Derivatives with Geminal Electron-Withdrawing Groups OR AN2 >>
Nucleophilic addition reaction with cycloisomerization OR AN2 >>
Nucleophilic addition reaction with cycloisomerization >> Hydrazine
Derivatives OR AN2 >> Nucleophilic addition to metabolically formed
thioketenes OR AN2 >> Nucleophilic addition to metabolically formed
thioketenes >> Haloalkene Cysteine S-Conjugates OR AN2 >> Schiff base
formation OR AN2 >> Schiff base formation >> Polarized Haloalkene
Derivatives OR AN2 >> Schiff base formation by aldehyde formed after
metabolic activation OR AN2 >> Schiff base formation by aldehyde formed
after metabolic activation >> Geminal Polyhaloalkane Derivatives OR AN2
>> Shiff base formation after aldehyde release OR AN2 >> Shiff base
formation after aldehyde release >> Specific Acetate Esters OR AN2 >>
Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation OR AN2 >> Thioacylation via nucleophilic addition
after cysteine-mediated thioketene formation >> Polarized Haloalkene
Derivatives OR Non-covalent interaction OR Non-covalent interaction >>
DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR
Non-covalent interaction >> DNA intercalation >> Aminoacridine DNA
Intercalators OR Non-covalent interaction >> DNA intercalation >>
Bleomycin and Structurally Related Compounds OR Non-covalent interaction
>> DNA intercalation >> DNA Intercalators with Carboxamide and
Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA
intercalation >> Fused-Ring Nitroaromatics 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
Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to
structural analogy with nucleoside bases OR Non-specific >>
Incorporation into DNA/RNA, due to structural analogy with nucleoside
bases >> Specific Imine and Thione Derivatives OR Radical OR Radical
>> Generation of ROS by glutathione depletion (indirect) OR Radical >>
Generation of ROS by glutathione depletion (indirect) >> Haloalkanes
Containing Heteroatom OR Radical >> Radical mechanism by ROS formation
OR Radical >> Radical mechanism by ROS formation (indirect) or direct
radical attack on DNA OR Radical >> Radical mechanism by ROS formation
(indirect) or direct radical attack on DNA >> Organic Peroxy Compounds
OR Radical >> Radical mechanism by ROS formation >> Five-Membered
Aromatic Nitroheterocycles OR Radical >> Radical mechanism by ROS
formation >> Quinoxaline-Type 1,4-Dioxides OR Radical >> Radical
mechanism via ROS formation (indirect) OR Radical >> Radical mechanism
via ROS formation (indirect) >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> Bleomycin and Structurally Related Compounds OR Radical >>
Radical mechanism via ROS formation (indirect) >> C-Nitroso Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Conjugated
Nitro Compounds OR Radical >> Radical mechanism via ROS formation
(indirect) >> Fused-Ring Nitroaromatics OR Radical >> Radical mechanism
via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines OR
Radical >> Radical mechanism via ROS formation (indirect) >> Geminal
Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Nitrobiphenyls and
Bridged Nitrobiphenyls OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR
Radical >> Radical mechanism via ROS formation (indirect) >>
p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS
formation (indirect) >> p-Substituted Mononitrobenzenes 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
>> Radical mechanism via ROS formation (indirect) >> Specific Imine and
Thione Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) >> Thiols 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 carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> N-Nitroso Compounds
OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific
Acetate Esters OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or
carbenium ion formation >> Nitroarenes with Other Active Groups 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 >> N-Hydroxylamines 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 SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >> Nitro
Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution
after glutathione-induced nitrenium ion formation OR SN1 >> Nucleophilic
substitution after glutathione-induced nitrenium ion formation >>
C-Nitroso Compounds OR SN1 >> Nucleophilic substitution on diazonium ion
OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific Imine
and Thione Derivatives OR SN1 >> SN1 reaction at nitrogen-atom bound to
a good leaving group or on nitrenium ion OR SN1 >> SN1 reaction at
nitrogen-atom bound to a good leaving group or on nitrenium ion >>
N-Acyloxy(Alkoxy) Arenamides OR SN1 >> SN1 reaction at nitrogen-atom
bound to a good leaving group or on nitrenium ion >>
N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides OR SN2 OR SN2 >> Acylation OR
SN2 >> Acylation >> Hydroxamic Acids OR SN2 >> Acylation >>
N-Hydroxylamines OR SN2 >> Acylation >> Specific Acetate Esters OR SN2
>> Acylation involving a leaving group after metabolic activation OR SN2
>> Acylation involving a leaving group after metabolic activation >>
Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >>
Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates
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 cyclization OR SN2 >> Alkylation, direct acting epoxides and
related after cyclization >> Nitrogen and Sulfur Mustards 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 >> Polarized Haloalkene
Derivatives 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 >> Haloalkanes Containing
Heteroatom OR SN2 >> Direct acting epoxides formed after metabolic
activation OR SN2 >> Direct acting epoxides formed after metabolic
activation >> Quinoline Derivatives OR SN2 >> Direct nucleophilic attack
on diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium
cation >> Hydrazine Derivatives OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom
>> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution
at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Nucleophilic
substitution at sp3 carbon atom after thiol (glutathione) conjugation OR
SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol
(glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2
>> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon
atom >> Quinoline Derivatives OR SN2 >> SN2 at sp3 and activated sp2
carbon atom OR SN2 >> SN2 at sp3 and activated sp2 carbon atom >>
Polarized Haloalkene Derivatives OR SN2 >> SN2 at sulfur atom OR SN2 >>
SN2 at sulfur atom >> Sulfonyl Halides OR SN2 >> SN2 attack on activated
carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or
Csp2 >> Nitroarenes with Other Active Groups OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group OR SN2 >> SN2 reaction at
nitrogen-atom bound to a good leaving group >> N-Acetoxyamines OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group or nitrenium
ion OR SN2 >> SN2 reaction at nitrogen-atom bound to a good leaving
group or nitrenium ion >> N-Acyloxy(Alkoxy) Arenamides OR SN2 >> SN2
reaction at nitrogen-atom bound to a good leaving group or nitrenium ion
>> N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides by DNA binding by OASIS v.1.4
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "g"
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 >>
Benzylamines-Acylation OR Acylation >> P450 Mediated Activation to
Isocyanates or Isothiocyanates >> Formamides OR Acylation >> P450
Mediated Activation to Isocyanates or Isothiocyanates >> Sulfonylureas
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 to Quinones and Quinone-type Chemicals OR
Michael addition >> P450 Mediated Activation to Quinones and
Quinone-type Chemicals >> 5-alkoxyindoles OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl
phenols 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 >> Hydroquinones OR
Schiff base formers OR Schiff base formers >> Chemicals Activated by
P450 to Glyoxal OR Schiff base formers >> Chemicals Activated by P450
to Glyoxal >> Ethanolamines (including morpholine) OR Schiff base
formers >> Chemicals Activated by P450 to Mono-aldehydes OR Schiff base
formers >> Chemicals Activated by P450 to Mono-aldehydes >> Thiazoles 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 >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Primary
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Primary aromatic amine OR SN1 >> Nitrenium Ion formation >> Secondary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic
amine OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo
OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3
Carbon atom >> Aliphatic halides by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Acylation involving an activated (glucuronidated) sulfonamide group AND
Acylation >> Acylation involving an activated (glucuronidated)
sulfonamide group >> Arenesulfonamides AND AN2 AND AN2 >> Nucleophilic
addition at polarized N-functional double bond AND AN2 >> Nucleophilic
addition at polarized N-functional double bond >> Arenesulfonamides by
Protein binding by OASIS v1.4
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation >> Acylation involving
an activated (glucuronidated) carboxamide group OR Acylation >>
Acylation involving an activated (glucuronidated) carboxamide group >>
Carboxylic Acid Amides OR Acylation >> Acylation involving an activated
(glucuronidated) ester group OR Acylation >> Acylation involving an
activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR
Acylation >> Direct acylation involving a leaving group OR Acylation >>
Direct acylation involving a leaving group >> Azlactones and unsaturated
lactone derivatives OR Acylation >> Direct acylation involving a
leaving group >> Carbamates OR Acylation >> Direct acylation involving
a leaving group >> Carboxylic Acid Amides OR Acylation >> Direct
acylation involving a leaving group >> N-Carbonylsulfonamides OR
Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides
OR Acylation >> Ester aminolysis >> Dithiocarbamates OR Acylation >>
Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or
thiolysis >> Activated aryl esters OR Acylation >> Ester aminolysis or
thiolysis >> Carbamates 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
addition to activated double bonds in heterocyclic ring systems OR AN2
>> Michael addition to activated double bonds in heterocyclic ring
systems >> Pyrazolone and Pyrazolidine Derivatives OR AN2 >> Michael
type addition to activated double bond of pyrimidine bases OR AN2 >>
Michael type addition to activated double bond of pyrimidine bases >>
Pyrimidines and Purines OR AN2 >> Michael-type addition to quinoid
structures OR AN2 >> Michael-type addition to quinoid structures >>
Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid
structures >> N-Substituted Aromatic Amines OR AN2 >> Michael-type
addition to quinoid structures >> Substituted Phenols 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 AN2 >> Schiff base
formation with carbonyl compounds (AN2) OR AN2 >> Schiff base formation
with carbonyl compounds (AN2) >> Pyrazolone and Pyrazolidine Derivatives
OR AN2 >> Schiff base formation with carbonyl group of pyrimidine and
purine bases OR AN2 >> Schiff base formation with carbonyl group of
pyrimidine and purine bases >> Pyrimidines and Purines 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 >>
alpha,beta-Carbonyl compounds with polarized double bonds OR Michael
addition >> Michael addition on conjugated systems with electron
withdrawing group >> Conjugated systems with electron withdrawing groups
OR No alert found 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 >> Direct acting Schiff base formers
OR Schiff base formation >> Direct acting Schiff base formers >>
1,2-Dicarbonyls and 1,3-Dicarbonyls OR Schiff base formation >> Schiff
base on pyrazolones and pyrazolidinones OR Schiff base formation >>
Schiff base on pyrazolones and pyrazolidinones >> Pyrazolones and
Pyrazolidinones 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 SN2 OR SN2 >> Nucleophilic substitution
at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon
atom >> alpha-Activated haloalkanes OR SNAr OR SNAr >> Nucleophilic
aromatic substitution on activated aryl and heteroaryl compounds OR SNAr
>> Nucleophilic aromatic substitution on activated aryl and heteroaryl
compounds >> Activated aryl and heteroaryl compounds 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: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.234
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.65
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of 2-chloro-4-nitrophenol (619-08-9). The studies are as mentioned below
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) . The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. N-(phenylsulfonyl)benzenesulfonamide was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, chromosomal aberration was predicted for N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) .The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system N-(phenylsulfonyl)benzenesulfonamide (2618-96-4) was predicted to not induce chromosomal aberrations in Chinese hamster ovary (CHO) cell line in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by National Institute of Technology and Evaluation (Japan chemicals collaborative knowledge database , 2017)to determine the mutagenic nature of P-Toluenesulfonamide (70-55-3). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Genetic toxicity in vitro study was assessed for p-Toluenesulfonamide . For this purpose bacterial reverse mutation assay was performed according to Guidelines for Screening Mutagenicity Testing of Chemicals(Japan).The test material was exposed to Salmonella typhimurium TA100, TA1535, TA98, TA1537, Escherichia coli WP2 uvrA in the presence and absence of metabolic activation S9. The concentration of test material used in the presence and absence of metabolic activation were 0, 312.5, 625, 1250, 2500, 5000µg/plate. No mutagenic effects were observed in all strains, in the presence and absence of metabolic activation. Therefore p-Toluenesulfonamide was considered to be non mutagenic in Salmonella typhimurium TA100, TA1535, TA98, TA1537, Escherichia coli WP2 uvrA by AMES test. Hence the substance cannot be classified as gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by National Institute of Technology and Evaluation (Japan chemicals collaborative knowledge database , 2017)to determine the mutagenic nature of 2-Methylbenzenesulfonamide (88-19-7). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Genetic toxicity in vitro study was assessed for2-Methylbenzenesulfonamide. For this purpose bacterial reverse mutation assay was performed according to Guidelines for Screening Mutagenicity Testing of Chemicals(Japan).The test material was exposed to Salmonella typhimurium TA100, TA1535, TA98, TA1537, Escherichia coli WP2 uvrA in the presence and absence of metabolic activation S9. The concentration of test material used in the presence and absence of metabolic activation were 0, 0,312.5,625, 1250, 2500and 5000µg/plate. No mutagenic effects were observed in all strains, in the presence and absence of metabolic activation. Therefore 2-Methylbenzenesulfonamide was considered to be non mutagenic in Salmonella typhimurium TA100, TA1535, TA98, TA1537, Escherichia coli WP2 uvrA by AMES test. Hence the substance cannot be classified as gene mutant in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence 2-chloro-4-nitrophenol (619-08-9) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Thus based on the above annotation and CLP criteria for the target chemical ,2-chloro-4-nitrophenol (619-08-9) does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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