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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 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 : 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 - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- - Common name: Water flea
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Nominal and measured concentrations:
- Estimated data
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 222.387 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- not specified
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: Other details not known
- Details on results:
- The EC50 was 222.387 mg/l.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the intoxication of daphnia magna due to the exposure of chemical N-(benzenesulfonyl)benzenesulfonamide, the EC50 was 222.387 mg/l.
- 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 six closest read across substances, toxicity on Daphnia magna was predicted for N-(benzenesulfonyl)benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 222.387mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Daphnia magna for 48hrs.
Based on this value it can be concluded that the substance N-(benzenesulfonyl)benzenesulfonamideis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 6 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 "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 >> 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 >> DNA
Intercalators with Carboxamide and Aminoalkylamine Side Chain 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 via
ROS formation (indirect) 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) >>
Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Nitroarenes with Other Active Groups OR Radical
>> Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR
Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring
Substituted Primary Aromatic Amines OR Radical >> Radical mechanism via
ROS formation (indirect) >> Thiols OR SN1 OR SN1 >> Carbenium ion
formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers 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 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 >> 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 >> Polynitroarenes 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 >>
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-carbon atom OR SN2 >> SN2 at sp3-carbon atom >>
Alpha-Haloethers 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 Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> Isothiazolinone derivatives
OR Low reactive OR Low reactive >> N-substituted aromatic amides by DPRA
Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No superfragment by
Superfragments ONLY
Domain
logical expression index: "i"
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: "j"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "k"
Similarity
boundary:Target:
O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Aromatic compound AND Sulfonic
acid derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Heterocyclic compound by Organic
functional groups, Norbert Haider (checkmol)
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 Acrylamide by Organic Functional
groups
Domain
logical expression index: "p"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -1.15
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.83
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Daphnia magna was predicted for N-(benzenesulfonyl)benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 222.387mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Daphnia magna for 48hrs. Based on this value it can be concluded that the substance N-(benzenesulfonyl)benzenesulfonamideis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 222.387 mg/L
Additional information
Various predicted data for the target compound N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) and supporting weight of evidence studies for its closest read across substance with log Kow as the primary descriptor and on the basis of structural and functional similarity were reviewed for the toxicity on the invertebrates end point which are summarized as below:
In a prediction done by SSS (2017), Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Daphnia magna was predicted for N-(benzenesulfonyl)benzenesulfonamide (2618-96-4). The EC50 value was estimated to be 222.387 mg/l when N-(benzenesulfonyl)benzenesulfonamide exposed to Daphnia magna for 48hrs. Based on this value it can be concluded that the substance N-(benzenesulfonyl)benzenesulfonamideis considered to be not toxic to aquatic environment as per the criteria mentioned in CLP regulation.
In second prediction using the prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 721.924 mg/l for N-(benzenesulfonyl)benzenesulfonamide in 48 hrs. Based on this value it can be concluded that the substance is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.
Similarly in a supporting weight of evidence study from Chemosphere, 2009, for read across chemical (59-40-5) study were to determine the toxicity of a chemical. Aim of the study was to determine the effect of chemical 4-amino-N-(quinoxalin-2-yl) benzene-1-sulfonamide (Sulfaquinoxaline) when exposed with the test organism daphnia magna. Test was performed according to the OECD Guideline 202 ‘Daphnia sp., Acute Immobilisation Test’. Test conducted on the nominal 50-500 mg/l concentration. Juvenile daphnids <24-h old were used as a test organism. Chemical was solubilized in ADaM medium. The organisms were derived from a single clone of D. magna Straus cultured and maintained in ADaM medium. Daphnia fed on Scenedesmus dimorphus every other day having 8 × 105cells mL/l. Four groups of 5 young daphnids were exposed to each concentration tested or used as controls. EC50 with 95% confidence limits was estimated by probit analysis using SPSS 16.0 software or by Spearman–Karber method. Based on the immobility of daphnia magna Straus due to the chemical contact 4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide (Sulfaquinoxaline) for 48 hrs, the EC50 was 131 mg/l with 95 % CI was 119-143 mg/l. Thus chemical was consider as nontoxic and can be consider to be not classified as per the CLP classification criteria.
Similarly fourth study was conducted on the read across chemical selected on the basis of structure similarity (68-35-9) from Chemosphere, 2009, Study was conducted to determine the effect of chemical 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (Sulfadiazine) when exposed with the test organism daphnia magna. Test was performed according to the OECD Guideline 202 ‘Daphnia sp., Acute Immobilisation Test’. Test conducted on the nominal 50-500 mg/l concentration. Juvenile daphnids <24-h old were used as a test organism. Chemical was solubilized in ADaM medium. The organisms were derived from a single clone of D. magna Straus cultured and maintained in ADaM medium. Daphnia fed on Scenedesmus dimorphus every other day having 8 × 105cells mL/l. Four groups of 5 young daphnids were exposed to each concentration tested or used as controls. EC50 with 95% confidence limits was estimated by probit analysis using SPSS 16.0 software or by Spearman–Karber method. Based on the immobility of daphnia magna Straus due to the chemical contact 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (Sulfadiazine) for 48 hrs, the EC50 was 212mg/l with 95 % CI was 187-240 mg/l. Thus chemical was consider as nontoxic and can be consider to be not classified as per the CLP classification criteria.
In the fifth weight of evidence study for the same read across chemical 4-amino-N-pyrimidin-2-ylbenzenesulfonamide (Sulfadiazine) (68-35-9) from Chemosphere 2000. Short term toxicity to aquatic invertebrates was performed in Daphnia magna for 48 hrs according to the ISO (1989) and OECD (1996) standard procedures. The daphnia magna was culture in beaker with 20 neonates and maintained in specific test conditions. D. magna was cultured in a fully defined medium M7. Stock solutions were prepared by dissolving the appropriate amount of chemical in M7 medium. The pH of the stock solutions was adjusted to 7.5. The test was performed in static condition with 20 neonates less than 24 hrs. The test containers used were 100-ml glass beakers filled with 25 ml of test solution. The test was performed at 21±0.5°C underdark. The mobility of daphnia was observed at 24 and 48 hrs. After the experiment, the EC 50 value for 4-amino-N-pyrimidin-2-ylbenzenesulfonamide for short term toxicity to aquatic invertebrates was determined to be 221 mg/l. Based on the value, the 4-amino-N-pyrimidin-2-ylbenzenesulfonamide was considered to be not toxic to aquatic invertebrates and can be considered as not classified as per the CLP regulations.
Study for the target chemical was supported by the weight of evidence study for the read across chemical (122-11-2) from peer reviewed journal Environment International, 2007. Short term toxicity to aquatic invertebrates was performed in Daphnia magna for 48 hrs at 199.2–296.8 mg/l concentration range. The test was performed in 6 liter of glass jar and Stock solutions were prepared with dimethyl sulfoxide, from which test solutions were prepared with appropriate dilution medium for each test species. After the 48 hrs, the EC 50 value for Sulfadimethoxine (122-11-2) for short term toxicity to aquatic invertebrates was determined to be 248.0 mg/l for 48 hrs. Based on the value, the Sulfadimethoxine (122-11-2) was considered to not toxic to aquatic invertebrates and can be considered to be not classified as per the CLP regulations.
On the basis of above results for target chemical N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) (from OECD QSAR toolbox version 3.4, and EPIsuite, 2017) and for its read across substance from peer reviewed journal Chemosphere, 2009, Chemosphere, 2000 and Environment International, 2007 it can be concluded that the test substance N-(benzenesulfonyl)benzenesulfonamide (2618-96-4) is not toxic and can be consider to be not classified as toxic as per the CLP classification criteria.
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