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EC number: 212-606-4 | CAS number: 831-59-4
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 201 (Alga, Growth Inhibition Test)
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : disodium benzene-1,3-disulphonate
- Molecular formula : C6-H6-O6-S2.2Na
- Molecular weight : 282.204 g/mol
- Smiles notation : S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1.[Na+].[Na+]
- InChl : 1S/C6H6O6S2.2Na/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12;;/h1-4H,(H,7,8,9)(H,10,11,12);;/q;2*+1/p-2
- Substance type: Organic
- Physical state: Solid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 402.468 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The median Effective concentration (EC50) value for disodium benzene-1,3-disulfonate on Desmodesmus subspicatus in a 72 hour study was estimated to be 402.46 mg/L on the basis of effects on growth rate.
- Executive summary:
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance disodium benzene-1,3-disulfonate (CAS no. 831-59-4). EC50 value was estimated to be 402.46 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium benzene-1,3 -disulfonate is considered to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 8 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((((("a"
or "b" or "c" or "d" or "e" )
and ("f"
and (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and "r" )
and "s" )
and "t" )
and ("u"
and (
not "v")
)
)
and "w" )
and ("x"
and (
not "y")
)
)
and "z" )
and ("aa"
and "ab" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl AND Sulfonic acid by
Organic Functional groups
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl AND Overlapping groups AND
Sulfonic acid by Organic Functional groups (nested)
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic Carbon [C] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O]
by Organic functional groups (US EPA)
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anion AND Aromatic compound AND
Cation AND Sulfonic acid derivative by Organic functional groups,
Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Michael-type addition on alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on
alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered
Lactones 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 >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR
Non-covalent interaction >> DNA intercalation >> DNA Intercalators with
Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation
>> Quinones OR Radical OR Radical >> Generation of reactive oxygen
species OR Radical >> Generation of reactive oxygen species >> Thiols 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 >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism via ROS formation
(indirect) OR Radical >> Radical mechanism via ROS formation (indirect)
>> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS
formation (indirect) >> Quinones OR Radical >> Radical mechanism via ROS
formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines
OR Radical >> ROS formation after GSH depletion (indirect) OR Radical >>
ROS formation after GSH depletion (indirect) >> Quinoneimines OR SN1 OR
SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >>
Nucleophilic attack after carbenium ion formation >> Specific Acetate
Esters OR SN1 >> Nucleophilic attack after metabolic nitrenium ion
formation OR SN1 >> Nucleophilic attack after metabolic 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 SN2 OR SN2 >> Acylation OR SN2 >> Acylation
>> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides
and related OR SN2 >> Alkylation, direct acting epoxides and related >>
Epoxides and Aziridines OR SN2 >> Alkylation, ring opening SN2 reaction
OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and
Five-Membered Lactones OR SN2 >> Direct acting epoxides formed after
metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation
>> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic
substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> SN2
at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >>
Quinoline Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >>
Isocyanates and Isothiocyanates OR Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates OR Acylation >> P450 Mediated Activation
to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated
Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation
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
Michael addition >> Polarised Alkenes-Michael addition OR Michael
addition >> Polarised Alkenes-Michael addition >> Alpha, beta-
unsaturated amides OR Michael addition >> Polarised Alkenes-Michael
addition >> Alpha, beta- unsaturated esters OR Michael addition >>
Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated ketones
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 OR SN2 OR SN2 >> SN2 at an sp3
Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Phosphonic esters by
DNA binding by OECD
Domain
logical expression index: "j"
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: "k"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Activated haloarenes OR High reactive >> alpha,beta-carbonyl
compounds with polarized multiple bonds OR Low reactive OR Low reactive
>> N-substituted aromatic amides OR Low reactive >> Sulfanilic acid
derivatives OR Moderate reactive OR Moderate reactive >> Activated
1,3,5-triazine derivatives by DPRA Cysteine peptide depletion
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "m"
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 >> Azlactones and unsaturated lactone
derivatives OR Acylation >> Direct acylation involving a leaving group
>> Carbamates OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Amides OR Ionic interaction OR Ionic interaction >>
Electrostatic interaction of tetraalkylamonium ion with protein
carboxylates OR Ionic interaction >> Electrostatic interaction of
tetraalkylamonium ion with protein carboxylates >> Tetraalkylammonium
ions 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 >> Cyanoalkenes OR Nucleophilic addition OR Nucleophilic addition
>> Addition to carbon-hetero double bonds OR Nucleophilic addition >>
Addition to carbon-hetero double bonds >> Ketones OR SN2 OR SN2 >>
Interchange reaction with sulphur containing compounds OR SN2 >>
Interchange reaction with sulphur containing compounds >> Thiols and
disulfide compounds OR SN2 >> Nucleophilic substitution at sp3 carbon
atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl
halides OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
alpha-Activated haloalkanes OR SN2 >> SN2 Reaction at a sp3 carbon atom
OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters
and thioesters by Protein binding by OASIS v1.3
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "o"
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 by Protein binding by OECD
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules (GSH) by Protein binding potency
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Moderately reactive (GSH) OR
Moderately reactive (GSH) >> Alkyl 2-alkenoates (MA) by Protein binding
potency
Domain
logical expression index: "r"
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: "s"
Referential
boundary: The
target chemical should be classified as Reactive unspecified by Acute
aquatic toxicity MOA by OASIS ONLY
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Aromatic diazo (Genotox) OR
Benzenesulfonic ethers, methylation (Nongenotox) OR Metals, oxidative
stress (Nongenotox) OR o-phenylphenol (Nongenotox) OR Structural alert
for genotoxic carcinogenicity OR Structural alert for nongenotoxic
carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metals OR Transition Metals by Groups of elements
Domain
logical expression index: "z"
Similarity
boundary:Target:
O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "aa"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.19
Domain
logical expression index: "ab"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -3.64
Description of key information
Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substancedisodium benzene-1,3-disulfonate (CAS no. 831-59-4). EC50 value was estimated to be 402.46 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium benzene-1,3 -disulfonate is likely to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 402.46 mg/L
Additional information
Predicted data for the target chemical disodium benzene-1,3-disulfonate(CAS No. 831-59-4) and various weight of evidence study for its read across substance were reviewed to summarize the following information:
Short term toxicity on aquatic algae and cyanobacteria of target chemical disodium benzene-1,3-disulfonate(CAS No. 831-59-4) is predicted using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances (2017). EC50 value was estimated to be 402.46 mg/l for Desmodesmus subspicatus for 72 h duration. Based on this value it can be concluded that the substance disodium benzene-1,3 -disulfonate is likely to be non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
In a weight of evidencestudy from authoritative database (ECOTOX, 2017) of the read across chemical Benzenesulphonic acid (CAS no. 98 -11 -3), short term toxicity to Navicula seminulum (Pennate diatom) study was carried out for 96 hrs. The study was based on the effects of the read across compound Benzenesulphonic acid on Navicula seminulum in a static fresh water system at a temperature of 28°C and hardness of 77 mg/l as CaCO3 respectively. Navicula seminulum (Pennate diatom) was used as a test organism. Based on effect on population of the test organism Navicula seminulum, the 96 hr EC50 value was determined to be 19500 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance Benzenesulphonic acid is likely to be non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
Another short term toxicity to Selenastrum capricornutum (green algae) study was carried out for 72 hrs (HPVIS, 2016). The study was performed according to OECD Guideline 201 (Alga, Growth Inhibition Test). The study was based on the effects of the read across compound Benzenesulphonic acid (CAS no. 98 -11 -3) on Selenastrum capricornutum in a static fresh water system under a continuous illumination with a light intensity within the range of 73 to 101 uE/m2/s, at a temperature of 22.5 - 23°C, pH of 8.3 ± 0.2 and hardness of 24 mg/l as CaCO3 respectively. Selenastrum capricornutum was used as a test organism. Pretreatment was given to the test organism for 3 days under test conditions. Test chemical concentration used for the study was 0, 4.6, 10, 22, 46, 100 and 220 mg/L (nominal concentration) and 0 (not detected), 4.3, 10.1, 21.9, 44.8, 101, 224 and 233 mg/l (measured concentration), respectively. A stock solution of 220 mg/L was prepared in test medium, applying 56 minutes of magnetic stirring. Lower test concentrations were prepared by subsequent dilutions of the stock in test medium. Analytical determinations were carried out using HPLC (RP, UV detection at 263 nm). Potassium dichromate was used as a reference substance in the study. All tests were performed in triplicates except the blank control was performed in 6 replicates. Inhibition of cell growth and reduction of growth rate was measured at 0 hr and 72 hr. Based on effect on cell growth inhibition and growth rate reduction of the test organism Selenastrum capricornutum, the 72 hr NOEC value was determined to be 46 mg/l and on the basis of effect on cell growth inhibition and growth rate reduction, the 72 hr EC50 value was determined to be 70 and 73 mg/l, respectively. Thus, based on the EC50 value, it can be concluded that the substance Benzenesulphonic acid can be considered as toxic to aquatic organisms. Since the chemical is readily biodegradable in nature, chemical Benzenesulphonic acid can be considered as non-toxic to aquatic organisms and thus can be considered to be not classified as per the CLP classification criteria.
Thus, based on the overall reported results for target chemical disodium benzene-1,3-disulfonate (OECD QSAR toolbox version 3.3, 2017) and for its read across substance (from authoritative database ECOTOX, 2017 and secondary source HPVIS, 2016), it can be concluded that the test substance disodium benzene-1,3-disulfonate can be considered as non-toxic to aquatic environment and can be considered to be not classified as per the CLP classification criteria.
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