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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
Description of key information
Skin irritation
The dermal irritation potential of target chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was assessedin various experimental studies which were conducted on rabbits and rats for target chemicalN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substancesN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substancesDiphenyl acetonitrile (CAS No. 86-29-3), Benzenesulphonohydrazide (CAS No: 80-17-1) and 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is unable to cause skin irritation and thus considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation
An ocular irritation potential of target chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was assessedin various experimental studies which were conducted on rabbits for target chemicalN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substancesBenzenesulphonohydrazide (CAS No: 80-17-1) and 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5). The predicted data usingQSAR toolboxhas also been compared with the experimental data.Based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is unable to cause eye damage and thus can be considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): N-(benzenesulfonyl)benzenesulfonamide
- Common name: N-(phenylsulphonyl)benzenesulphonamide
- 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 - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or test system and environmental conditions:
- No data available
- Type of coverage:
- occlusive
- Preparation of test site:
- clipped
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- 4 hours
- Observation period:
- 72 hours
- Number of animals:
- 3
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No skin irritation was observed.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4)can be considered to be not irritating to skin.
- Executive summary:
The dermal irritation potential of N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated to be not irritating to the skin of New Zealand White rabbits. Based on the estimated result N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4)can be considered to be not irritating to skin and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes 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 (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
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 >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine 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
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines OR Non-covalent interaction >> DNA intercalation >>
N-Hydroxyethyl Lactams 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 >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones 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) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids 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 SN1
OR SN1 >> Nucleophilic attack after carbenium ion formation 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 >> Amino Anthraquinones
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 >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitro Azoarenes 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 >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on
diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >>
Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation 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 >>
Direct acylation involving a leaving group OR SN2 >> Direct acylation
involving a leaving group >> Acyl Halides 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 >> 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 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 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 >> Formamides
OR 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 >> 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 Glyoxal >> Ethylenediamines
(including piperazine) 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 >> Tertiary aromatic amine OR SN1 >> Nitrenium Ion
formation >> Unsaturated heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
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 Very
strong binder, OH group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo
OR SN2 >> SN2 reaction at sp3 carbon atom >> alpha-Halocarbonyls by
Protein binding by OECD
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as Group 17 - Halogens F OR Group
17 - Halogens F,Cl,Br,I,At by Chemical elements
Domain
logical expression index: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.975
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.34
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.4 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): N-(benzenesulfonyl)benzenesulfonamide
- Common name: N-(phenylsulphonyl)benzenesulphonamide
- 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 - Species:
- rabbit
- Strain:
- New Zealand White
- Details on test animals or tissues and environmental conditions:
- No data available
- Vehicle:
- not specified
- Controls:
- not specified
- Amount / concentration applied:
- No data available
- Duration of treatment / exposure:
- single application
- Observation period (in vivo):
- 72 hours
- Number of animals or in vitro replicates:
- 3
- Details on study design:
- No data available
- Irritation parameter:
- overall irritation score
- Basis:
- mean
- Time point:
- 72 h
- Reversibility:
- not specified
- Remarks on result:
- no indication of irritation
- Irritant / corrosive response data:
- No eye irritation was observed in treated group.
- Interpretation of results:
- other: not irritating
- Conclusions:
- The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) can be considered to be not irritating to eye.
- Executive summary:
The ocular irritation potential of N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated using OECD QSAR toolbox version 3.4 with logPow as the primary descriptor. The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) was estimated to be not irritating into the eyes of New Zealand White rabbits. Based on the estimated result N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) can be considered to be not irritating to eye and can be classified under the category ˋ Not Classified’ as per CLP regulation.
Reference
Estimation
method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and "j" )
and "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and "q" )
)
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 >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic
addition reaction with cycloisomerization OR AN2 >> Nucleophilic
addition reaction with cycloisomerization >> Hydrazine 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
Non-covalent interaction OR Non-covalent interaction >> DNA
intercalation OR Non-covalent interaction >> DNA intercalation >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain OR
Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary
Aromatic Amines OR Non-covalent interaction >> DNA intercalation >>
N-Hydroxyethyl Lactams 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 >> Radical mechanism via ROS
formation (indirect) OR Radical >> Radical mechanism via ROS formation
(indirect) >> Amino Anthraquinones 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) >> Nitro Azoarenes OR Radical >>
Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other
Active Groups OR Radical >> Radical mechanism via ROS formation
(indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids 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 SN1
OR SN1 >> Nucleophilic attack after carbenium ion formation 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 >> Amino Anthraquinones
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 >> Single-Ring Substituted Primary Aromatic Amines OR SN1
>> Nucleophilic attack after reduction and nitrenium ion formation OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitro Azoarenes 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 >>
Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on
diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >>
Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation 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 >>
Direct acylation involving a leaving group OR SN2 >> Direct acylation
involving a leaving group >> Acyl Halides 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 >> 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 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 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 >> Formamides
OR 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 >> 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 >> Ethylenediamines (including piperazine) 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 >> Tertiary
aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo by DNA binding by OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "i"
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 Very
strong binder, OH group by Estrogen Receptor Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (extension) ONLY
Domain
logical expression index: "l"
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: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group CN Lipid
Solubility < 0.4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400
g/kg OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN Molecular
Weight > 290 g/mol OR Group CNS log Kow > 1.5 by Eye
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aryl by Organic Functional groups
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Sulfone by Organic Functional
groups
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.879
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.01
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Respiratory irritation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Skin irritation:
Various studieshas been investigated for the test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) to observe the potential for dermal irritation to a greater or lesser extent. The studies are based on in vivo experiments in rabbits and rats for target chemicalN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substancesDiphenyl acetonitrile (CAS No. 86-29-3), Benzenesulphonohydrazide (CAS No: 80-17-1) and 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the skin irritation potential was estimated for test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) .The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is estimated to be not irritating to skin of New Zealand White rabbits.
This result was supported by the experimental study conducted in an OECD GLP laboratory (Sustainability Support Services (Europe) AB has the letter of access) for the structurally similar read across substance Diphenyl acetonitrile (CAS No. 86-29-3) in Sprague Dawley rats. The study was performed as per OECD Guidelines 402 and complying to the GLP procedures.. Ten rats (5 male and 5 female) were used for conducting dermal irritation/ corrosion study. The animals were kept in their cages for at least 5 days prior to administration for acclimatization to the laboratory condition and after acclimatization period, animals were randomly selected. Approximately 24 hours before application, the hair of each rat was closely clipped from the trunk (dorsal surface and sides from scapular to pelvic area) with an electric clipper, so as to expose at least 10% of the body surface area. The test item was applied directly onto the exposed skin of the animal, taking care to spread the test item evenly over the entire area of approximately 10% of the total body surface area or as much of the area as can reasonably be covered. The test item was held in contact with the skin using a porous gauze dressing and non- irritating tape around the animal to cover the exposure site for first 24 hours exposure period. Elizabethan collar was placed on each animal for first 24 hours after application of the test item. These collars prevent ingestion of test item. Following 24 hours of exposure, the wrapping was removed and the test site wiped free of excess test item. Distilled water was used to remove residual test item. The test item Diphenyl acetonitrile (CAS No. 86-29-3) was applied to shorn skin of 5 male and 5 female animals at 2000 mg/kg body weight. Administration of the test item at 2000 mg/kg did not result in any skin reaction at the site of application during the study period of 14 days. Also, the erythema and edema score of rats was calculated as 0. Administration of the test item did not result in any signs of toxicity and mortality during the study period of 14 days. Animals exhibited normal body weight gain through the study period of 14 days. Gross pathological examination did not reveal any abnormalities attributable to the treatment. Hence, it was concluded that Diphenyl acetonitrile (CAS No. 86-29-3) was Non-Irritating to the skin of Sprague Dawley rats under the experimental conditions tested and Classified as “Category- Not Classified” as per CLP Classification.
The next skin irritation study was carried out by IFA GESTIS (IFA GESTIS, GESTIS SUBSTANCE Database, 2017) for read across chemical Benzenesulphonohydrazide (CAS No: 80-17-1) in rabbits.TheBenzenesulphonohydrazidewas applied onto the skin of each rabbit fixed with a plaster dressing for 24 hours and observed for skin reactions.No irritation was registered including the post-observation period of 7 days. Therefore the chemicalBenzenesulphonohydrazide (CAS No: 80-17-1) was considered to be not irritating to the eye of rabbits.
The above results were further supported by the experimental study conducted by OPINION ON PHENYLBENZIMIDAZOLE SUFONIC ACID AND ITS SALTS {OPINION ON PHENYLBENZIMIDAZOLE SUFONIC ACID AND ITS SALTS- HEALTH AND CONSUMER PROTECTION GENERAL- SCCP/1056/ 19 December 2006} on New Zealand rabbits for read across chemical 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5). The 0.5ml of 30% aqueous solution applied to Left side of back of 6 rabbits on intact and abraded skin (3 rabbits/ site) for 24 hours under occlusive condition and observed for skin reaction. No abnormalities were recorded over a 7 day observation period. Hence the chemical 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5) was considered to be not irritating to the skin of New Zealand rabbit.
Thus based on the available data for the target and read across substances and applying the weight of evidence approach, it can be concluded that chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is unable to cause skin irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Eye irritation:
In different studies,the test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) has been investigated for potential for ocular irritationto a greater or lesser extent. The studies are based on in vivo experiments in rabbits for target chemicalBenzenesulphonohydrazide (CAS No: 80-17-1) and 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the eye irritation potential was estimated for test chemicalN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) .The chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is estimated to be not irritating to eye of New Zealand White rabbits.
The IFA GESTIS (IFA GESTIS, GESTIS SUBSTANCE Database, 2017) conducted an eye irritation study for read across chemical Benzenesulphonohydrazide (CAS No: 80-17-1) in rabbits.When 500 mg ofBenzenesulphonohydrazidechemical was installed into the conjunctival sac of each rabbit, no irritation was observed in treated rabbits within 7 days. Therefore the chemicalBenzenesulphonohydrazide (CAS No: 80-17-1) was considered to be not irritating to the eye of rabbits.
The above results were further supported by the experimental study conducted by OPINION ON PHENYLBENZIMIDAZOLE SUFONIC ACID AND ITS SALTS {OPINION ON PHENYLBENZIMIDAZOLE SUFONIC ACID AND ITS SALTS- HEALTH AND CONSUMER PROTECTION GENERAL- SCCP/1056/ 19 December 2006} on New Zealand rabbits for read across chemical 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5). About 0.1ml of 30% aqueous solution was instilled into conjunctival sac of left eye while the other untreated right eye served as control.No abnormalities were recorded over a 7 day observation period. Hence the chemical 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5) was considered to be not irritating to the eyes of New Zealand rabbits.
Thus on the basis of available data for thetarget chemicalN-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substancesBenzenesulphonohydrazide (CAS No: 80-17-1) and 1H-Benzimidazole-5-sulphonic acid, 2 Phenyl-, monosodiumsalt (CAS No: 5997-53-5),it can be concluded thatchemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) is unable to cause eye irritation and considered as not irritating. Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Not Classified”.
Justification for classification or non-classification
The skin and eye irritation potential of test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) and its structurally similar read across substanceswere observed in various studies. The results obtained from these studies indicate that the chemical 4-aminobenzene-1,2-dicarbonitrile is unlikely to cause skin and eye irritation. Hence N-(benzenesulfonyl)benzenesulfonamide (CAS No: 2618-96-4) can be classified under the category “Not Classified” for skin and eye as per CLP.
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