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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
Endpoint summary
Administrative data
Description of key information
LD50 was estimated to be 5430 mg/kg bw when rats were orally exposed with disodium benzene-1,3-disulfonate.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 predicted using OECD QSAR toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as below
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- other: not specified
- Limit test:
- no
- Specific details on test material used for the study:
- - Name of the test material: Disodium 1,3-benzenedisulfonate
- IUPAC name: disodium benzene-1,3-disulfonate
- Molecular formula: C6H6O6S2.2Na
- Molecular weight: 282.204 g/mole
- Substance type: Organic
- Smiles: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1.[Na+].[Na+] - Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- not specified
- Route of administration:
- oral: gavage
- Vehicle:
- not specified
- Details on oral exposure:
- not specified
- Doses:
- 5430 mg/kg bw
- No. of animals per sex per dose:
- not specified
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Preliminary study:
- not specified
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 5 430 mg/kg bw
- Based on:
- test mat.
- Remarks on result:
- other: 50 % mortality observed
- Mortality:
- not specified
- Clinical signs:
- other: not specified
- Gross pathology:
- not specified
- Other findings:
- not specified
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- LD50 was estimated to be 5430 mg/kg bw when rats were orally exposed with disodium benzene-1,3-disulfonate.
- Executive summary:
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium benzene-1,3-disulfonate. The LD50 was estimated to be 5430 mg/kg bw when rats were orally exposed with disodium benzene-1,3-disulfonate.
Reference
The
prediction was based on dataset comprised from the following
descriptors: LD50
Estimation method: Takes average value from the 5 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 ("o"
and (
not "p")
)
)
and ("q"
and (
not "r")
)
)
and "s" )
and "t" )
and ("u"
and (
not "v")
)
)
and ("w"
and (
not "x")
)
)
and ("y"
and (
not "z")
)
)
and ("aa"
and (
not "ab")
)
)
and ("ac"
and (
not "ad")
)
)
and ("ae"
and (
not "af")
)
)
and "ag" )
and "ah" )
and ("ai"
and (
not "aj")
)
)
and "ak" )
and ("al"
and "am" )
)
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 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines 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 >> Nucleophilic addition to alpha, beta-unsaturated
carbonyl compounds OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes
OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >>
alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation >>
Dicarbonyl compounds 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 >> Shiff base formation for aldehydes OR AN2 >> Shiff base
formation for aldehydes >> Geminal Polyhaloalkane Derivatives OR AN2 >>
Shiff base formation for aldehydes >> Haloalkane Derivatives with Labile
Halogen 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 Michael addition OR Michael addition
>> Quinone type compounds OR Michael addition >> Quinone type compounds
>> Quinone methides 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 >> Amino
Anthraquinones OR Non-covalent interaction >> DNA intercalation >>
Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA
Intercalators with Carboxamide Side Chain OR Non-covalent interaction >>
DNA intercalation >> Quinones 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 reactive
oxygen species OR Radical >> Generation of reactive oxygen species >>
N,N-Dialkyldithiocarbamate Derivatives OR Radical >> Generation of
reactive oxygen species >> Thiols 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 >> Acridone, Thioxanthone, Xanthone and
Phenazine Derivatives OR Radical >> Radical mechanism by ROS formation
>> Polynitroarenes 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) >> Conjugated Nitro Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) >> Coumarins OR Radical >>
Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> Haloalcohols 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) >> 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 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 >> 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 Derivatives 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
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >>
Nucleophilic attack after metabolic nitrenium ion formation >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after metabolic nitrenium
ion formation >> p-Aminobiphenyl Analogs 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 >> Conjugated Nitro Compounds 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 >> Nitrophenols, Nitrophenyl
Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after
reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
p-Substituted Mononitrobenzenes OR SN1 >> Nucleophilic substitution on
diazonium ions OR SN1 >> Nucleophilic substitution on diazonium ions >>
Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2
>> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a
leaving group OR SN2 >> Acylation involving a leaving group >> Geminal
Polyhaloalkane Derivatives OR SN2 >> Acylation involving a leaving group
>> Haloalkane Derivatives with Labile Halogen 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 by epoxide metabolically
formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically
formed after E2 reaction >> Haloalcohols OR SN2 >> Alkylation by epoxide
metabolically formed after E2 reaction >> Monohaloalkanes 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 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 >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >>
Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkane
Derivatives with Labile Halogen OR SN2 >> Alkylation, nucleophilic
substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> Alkylation,
nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates
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 >> Coumarins 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 >> DNA
alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with
aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >>
Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion
formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic
substitution after carbenium ion formation OR SN2 >> Nucleophilic
substitution after carbenium ion formation >> Monohaloalkanes 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 >> Ring opening SN2 reaction OR SN2 >>
Ring opening SN2 reaction >> Sultones 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 sp3-carbon atom OR SN2 >> SN2 at sp3-carbon
atom >> Alpha-Haloethers 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.1.3
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 >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Alkyl carbamyl halides OR Acylation >> Isocyanates and
Isothiocyanates OR Acylation >> Isocyanates and Isothiocyanates >>
Isocyanates OR Acylation >> Isocyanates and Isothiocyanates >>
Isothiocyanates OR Acylation >> P450 Mediated Activation to Acyl Halides
OR Acylation >> P450 Mediated Activation to Acyl Halides >>
1,1-Dihaloalkanes 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 >> Thioureas 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 >> 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 Michael addition >>
Polarised Azo Compounds OR Michael addition >> Polarised Azo Compounds
>> Azocarbonamides 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 >>
Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Allyl
benzenes 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
(unsaturated) heterocyclic amine OR SN1 >> Nitrenium Ion formation >>
Tertiary aromatic amine OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated
heterocyclic nitro OR SN2 OR SN2 >> P450 Mediated Sulfoxidation OR SN2
>> P450 Mediated Sulfoxidation >> Thioureas-SN2 OR SN2 >> SN2 at an sp3
Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides OR
SN2 >> SN2 at an sp3 Carbon atom >> Phosphates 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 No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Acyl
transfer via nucleophilic addition reaction OR Acylation >> Acyl
transfer via nucleophilic addition reaction >> Carbodiimides OR
Acylation >> Direct acylation involving a leaving group OR Acylation >>
Direct acylation involving a leaving group >> (Thio)Acyl and
(thio)carbamoyl halides and cyanides OR Acylation >> Direct acylation
involving a leaving group >> Anhydrides (sulphur analogues of
anhydrides) 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 >> N-Acylated
heteroaromatic amines OR Acylation >> Direct acylation involving a
leaving group >> N-Acylloxysuccinimides OR Acylation >> Direct
acylation involving a leaving group >> N-Acylsulfonamides 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 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 Ionic interaction >> Substituted guanidines OR Ionic interaction
>> Substituted guanidines >> Guanidines 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 Michael Addition >> Michael
addition on conjugated systems with electron withdrawing group >>
Cyanoalkenes OR Michael Addition >> Polarised Alkenes OR Michael
Addition >> Polarised Alkenes >> Polarised Alkene - alkenyl pyridines,
pyrazines, pyrimidines or triazines OR Michael Addition >> Quinoide
type compounds OR Michael Addition >> Quinoide type compounds >> Quinone
methide(s)/imines; Quinoide oxime structure; Nitroquinones,
Naphthoquinone(s)/imines 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 >> Free radical formation OR Radical
reactions >> Free radical formation >> Hydroperoxides OR Schiff base
formation OR Schiff base formation >> Benzoyl Schiff base formation OR
Schiff base formation >> Benzoyl Schiff base formation >> Benzoyl
phosphine oxides 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 formation with carbonyl compounds OR Schiff base formation >>
Schiff base formation with carbonyl compounds >> Aldehydes 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 >> Nucleophilic substitution on
benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc
carbon atom >> alpha-Activated benzyls OR SN2 >> Nucleophilic
substitution on heteroarene sulfenamides OR SN2 >> Nucleophilic
substitution on heteroarene sulfenamides >> Heteroarene sulfenamides OR
SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3
carbon atom >> Activated alkyl esters and thioesters OR SN2 >> SN2
reaction at a sulfur atom OR SN2 >> SN2 reaction at a sulfur atom >>
Thiocyanates OR SN2 Ionic OR SN2 Ionic >> Nucleophilic substitution at
protein disulfide bonds involving S-nucleophiles OR SN2 Ionic >>
Nucleophilic substitution at protein disulfide bonds involving
S-nucleophiles >> Thiourea compounds 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 by Protein binding
by OASIS v1.3
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
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 >> Acetates OR Michael addition OR Michael
addition >> Quinones and Quinone-type Chemicals OR Michael addition >>
Quinones and Quinone-type Chemicals >> Pyranones (and related nitrogen
chemicals) by Protein binding by OECD
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Alkaline Earth OR Halogens OR
Metalloids OR Metals OR Rare Earth OR Transition Metals OR Unknown
chemical element by Groups of elements
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Group 1 - Alkali Earth
Li,Na,K,Rb,Cs,Fr AND Group 14 - Carbon C AND Group 16 - Oxygen O AND
Group 16 - Sulfur S by Chemical elements
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N OR Group
15 - Phosphorus P OR Group 16 - Selennm Se by Chemical elements
Domain
logical expression index: "s"
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: "t"
Similarity
boundary:Target:
O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael addition
to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition
to alpha, beta-unsaturated acids and esters >> alpha, beta - Unsaturated
Carboxylic Acids and Esters by Protein binding alerts for Chromosomal
aberration by OASIS v1.1
Domain
logical expression index: "w"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Aldehyde Type Compounds OR
Lactone Type Reactive Functional Groups OR Peroxide Type Compounds OR
Phenol Type Compounds by Oncologic Primary Classification
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as H-acceptor-path3-H-acceptor by
in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "z"
Referential
boundary: The
target chemical should be classified as 1-phenoxy-benzene OR No alert
found by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "aa"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND Group All log Kow < -3.1 AND Group All
Melting Point > 200 C by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Exclusion rules not met OR Group
C Melting Point > 55 C by Eye irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Not known precedent reproductive
and developmental toxic potential by DART scheme v.1.0
Domain
logical expression index: "ad"
Referential
boundary: The
target chemical should be classified as Alpha-alkylcarboxylic acid
derivatives (22c) OR Alpha-hydroxy and alkoxyacetic acid derivatives
(22b) OR Known precedent reproductive and developmental toxic potential
OR Metal atoms were identified OR Not covered by current version of the
decision tree by DART scheme v.1.0
Domain
logical expression index: "ae"
Referential
boundary: The
target chemical should be classified as No alert found by
Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Structural alert for
nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids
(Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS
Domain
logical expression index: "ag"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "ah"
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: "ai"
Referential
boundary: The
target chemical should be classified as No Data by Ultimate biodeg
Domain
logical expression index: "aj"
Referential
boundary: The
target chemical should be classified as > 100 days OR 10 to 100 days by
Ultimate biodeg
Domain
logical expression index: "ak"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "al"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -6.17
Domain
logical expression index: "am"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -3.37
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 5 430 mg/kg bw
- Quality of whole database:
- Data is Klimisch 2 and from OECD QSAR toolbox
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity:
In different studies, disodium benzene-1,3-disulfonate has been investigated for acute oral toxicity to a greater or lesser extent. Often are the studies based on in vivo experiments and estimated data in rodents, i.e. most commonly in mice and rats for disodium benzene-1,3-disulfonate. The predicted data using the OECD QSAR toolbox has also been compared with the experimental studies.
In a prediction done by SSS (2017) using the OECD QSAR toolbox with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium benzene-1,3-disulfonate. The LD50 was estimated to be 5430 mg/kg bw when rats were orally exposed with disodium benzene-1,3-disulfonate.
In another prediction done by SSS (2017) using the Danish QSAR with log kow as the primary descriptor, the acute oral toxicity was estimated for disodium benzene-1,3-disulfonate. The LD50 was estimated to be 10000 mg/kg bw for rat and 9600 mg/kg bw for mice when rats and mice were orally exposed with disodium benzene-1,3-disulfonate.
Also it is further supported by experimental study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) on structurally similar read across substance disodium but-2-enedioate (CAS no 371-47-1), rats were treated with disodium but-2-enedioate orally. 50 % mortality was observed in treated rats at 3380 mg/kg bw. Therefore, LD50 was considered to be 3380 mg/kg bw when rat were treated with disodium but-2-enedioate orally.
Further supported by experimental study summarized by U.S. National Library of Medicine (ChemIDplusA TOXNET Database, 2017) on structurally similar read across substance sodium hydroxymethanesulphinate (CAS no 149-44-0), rats were treated with sodium hydroxymethanesulphinate orally. 50 % mortality was observed in treated rats at 2000 mg/kg bw. Therefore, LD50 was considered to be >2000 mg/kg bw when rat were treated with sodium hydroxymethanesulphinate orally.
Thus, based on the above studies and predictions on disodium benzene-1,3-disulfonate and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, disodium benzene-1,3-disulfonate can be “Not classified” as acute oral toxicity.
Justification for classification or non-classification
Based on the above studies and predictions on disodium benzene-1,3-disulfonate and its read across substances and by applying weight of evidence, it can be concluded that LD50 value is greater than 2000 mg/kg bw. Thus, comparing this value with the criteria of CLP regulation, disodium benzene-1,3-disulfonate can be “Not classified” as acute oral toxicity.
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