Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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
Key value for chemical safety assessment
Genetic toxicity in vitro
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Disodium 1,3-benzenedisulfonate (IUPAC name: disodium benzene-1,3-disulfonate). The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Disodium 1,3-benzenedisulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Prediction is done using OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2017
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- 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/mol
- Substance type: Organic
- Smiles: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])ccc1.[Na+].[Na+] - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- No data
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation system
- Test concentrations with justification for top dose:
- No data
- Vehicle / solvent:
- No data
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Positive control substance:
- not specified
- Details on test system and experimental conditions:
- No data
- Rationale for test conditions:
- No data
- Evaluation criteria:
- The prediction was done considering a dose dependent increase in the number of revertants per plate
- Statistics:
- No data
- Species / strain:
- S. typhimurium, other: TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Additional information on results:
- No data
- Conclusions:
- Disodium 1,3-benzenedisulfonate with 1,2-propanediol was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, is not likely to classify as a gene mutant in vitro.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Disodium 1,3-benzenedisulfonate (IUPAC name: disodium benzene-1,3-disulfonate). The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Disodium 1,3-benzenedisulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, is not likely to classify as a gene mutant in vitro.
Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 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 "k" )
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and "x" )
and "y" )
and ("z"
and (
not "aa")
)
)
and "ab" )
and ("ac"
and "ad" )
)
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 >> Flavonoids 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 >> Formation of adducts similar to Schiff bases
OR AN2 >> Formation of adducts similar to Schiff bases >> Alkylnitrites
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 >> Nucleophilic
addition to metabolically formed thioketenes OR AN2 >> Nucleophilic
addition to metabolically formed thioketenes >> Haloalkene Cysteine
S-Conjugates OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation >> Dicarbonyl compounds OR AN2 >> Schiff base formation >>
Halofuranones 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 >> Haloalkenes with
Electron-Withdrawing Groups 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 >> Aminoacridine DNA
Intercalators 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 >> Fused-Ring Nitroaromatics OR Non-covalent
interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines
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
>> DNA base deamination after radical decomposition OR Radical >> DNA
base deamination after radical decomposition >> Alkylnitrites 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 attack after one-electron
reduction of diazonium cation OR Radical >> Radical attack after
one-electron reduction of diazonium cation >> Arenediazonium Salts 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) >> Anthrones OR Radical >> Radical mechanism via
ROS formation (indirect) >> C-Nitroso Compounds OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins
OR Radical >> Radical mechanism via ROS formation (indirect) >> Diazenes
OR Radical >> Radical mechanism via ROS formation (indirect) >>
Flavonoids OR Radical >> Radical mechanism via ROS formation (indirect)
>> Fused-Ring Nitroaromatics OR Radical >> Radical mechanism via ROS
formation (indirect) >> Fused-Ring Primary Aromatic Amines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane
Derivatives OR Radical >> Radical mechanism via ROS formation (indirect)
>> 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) >> Nitroalkanes 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 >> DNA
bases alkylation by carbenium ion formed OR SN1 >> DNA bases alkylation
by carbenium ion formed >> Diazoalkanes OR SN1 >> Nitrosation OR SN1 >>
Nitrosation >> Alkylnitrites OR SN1 >> Nucleophilic attack after
carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium
ion formation >> Acyclic Triazenes OR SN1 >> Nucleophilic attack after
carbenium ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Pyrrolizidine Derivatives 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
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 nitrenium and/or carbenium
ion formation OR SN1 >> Nucleophilic attack after nitrenium and/or
carbenium ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic
attack after reduction and nitrenium ion formation OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Conjugated Nitro Compounds OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Fused-Ring Nitroaromatics OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >> Nitro
Azoarenes OR SN1 >> Nucleophilic attack after reduction and nitrenium
ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack
after reduction and nitrenium ion formation >> Nitroarenes with Other
Active Groups OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR
SN1 >> Nucleophilic attack after reduction and nitrenium ion formation
>> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >>
Nucleophilic attack after reduction and nitrenium ion formation >>
Polynitroarenes OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation >> p-Substituted Mononitrobenzenes OR SN1 >>
Nucleophilic substitution after glutathione-induced nitrenium ion
formation OR SN1 >> Nucleophilic substitution after glutathione-induced
nitrenium ion formation >> C-Nitroso Compounds OR SN1 >> Nucleophilic
substitution on diazonium 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 >> Haloalkenes with
Electron-Withdrawing Groups 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 >> Direct nucleophilic
attack on diazonium cation OR SN2 >> Direct nucleophilic attack on
diazonium cation >> Arenediazonium Salts 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 after
nitrite formation OR SN2 >> Nucleophilic substitution after nitrite
formation >> Nitroalkanes 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 >> Halofuranones 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 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 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 Moderate binder, NH2 group OR
Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR
Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder,
NH2 group OR Strong binder, OH group OR Very strong binder, OH group OR
Weak binder, NH2 group OR Weak binder, OH group by Estrogen Receptor
Binding
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "k"
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: "l"
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 Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All log Kow <
-3.1 OR (!Undefined)Group All log Kow > 9 OR (!Undefined)Group All
Melting Point > 200 C OR (!Undefined)Group C Surface Tension > 62 mN/m
OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group
CNHal Lipid Solubility < 4 g/kg OR (!Undefined)Group CNHal Lipid
Solubility < 400 g/kg OR (!Undefined)Group CNS Surface Tension > 62 mN/m
OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol
OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal log Kow > 4.5 OR
Group CHal Melting Point > 65 C OR Group CHal Molecular Weight > 280
g/mol OR Group CHal Molecular Weight > 370 g/mol OR Group CN Aqueous
Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR
Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN Melting
Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN
Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.001 g/L
OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8
OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular
Weight > 380 g/mol OR Group CNS log Kow < 0.5 OR Group CNS Melting Point
> 120 C OR Group CNS Melting Point > 50 C by Skin irritation/corrosion
Exclusion rules by BfR
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Ac-SN2 OR Ac-SN2 >> Ester
aminolysis or thiolysis OR Ac-SN2 >> Ester aminolysis or thiolysis >>
Carbamates OR AN2 OR AN2 >> Michael addition to activated double bonds
OR AN2 >> Michael addition to activated double bonds >> alpha, beta -
Unsaturated Carbonyls and Related Compounds OR AN2 >> Michael addition
to alpha, beta-unsaturated acids and esters OR AN2 >> Michael addition
to alpha, beta-unsaturated acids and esters >> alpha, beta - Unsaturated
Carboxylic Acids and Esters OR AN2 >> Nucleophilic addition to
pyridonimine tautomer of aminopyridoindoles or aminopyridoimidazoles OR
AN2 >> Nucleophilic addition to pyridonimine tautomer of
aminopyridoindoles or aminopyridoimidazoles >> Heterocyclic Aromatic
Amines OR Ar OR Ar >> Radical-type addition to imino tautomer of
acridines OR Ar >> Radical-type addition to imino tautomer of acridines
>> Benzoquinolines and Acridines OR Radical mechanism OR Radical
mechanism >> ROS generation and direct attack of hydroxyl radical to the
C8 position of nucleoside base OR Radical mechanism >> ROS generation
and direct attack of hydroxyl radical to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SE reaction (CYP450-activated
heterocyclic amines) OR SE reaction (CYP450-activated heterocyclic
amines) >> Direct attack of arylnitrenium cation to the C8 position of
nucleoside base OR SE reaction (CYP450-activated heterocyclic amines) >>
Direct attack of arylnitrenium cation to the C8 position of nucleoside
base >> Heterocyclic Aromatic Amines OR SN2 OR SN2 >> Alkylation,
nucleophilic subsitution at sp3-Carbon atom OR SN2 >> Alkylation,
nucleophilic subsitution at sp3-Carbon atom >> Alpha-Activated
Haloalkanes OR SN2 >> Ring opening nucleophilic subsitution involving
proteins and arene oxide derivatives OR SN2 >> Ring opening nucleophilic
subsitution involving proteins and arene oxide derivatives >>
Benzoquinolines and Acridines OR SNAr OR SNAr >> Nucleophilic
subsitution on activated Csp2-atoms in quinolines OR SNAr >>
Nucleophilic subsitution on activated Csp2-atoms in quinolines >>
Benzoquinolines and Acridines OR SR reaction (peroxidase-activated
heterocyclic amines) OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base OR SR reaction (peroxidase-activated heterocyclic
amines) >> Direct attack of arylnitrenium radical to the C8 position of
nucleoside base >> Heterocyclic Aromatic Amines by Protein binding
alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not classified by Oncologic
Primary Classification
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Acyl and Benzoyl Type Compounds
OR Alpha, beta-Haloether Reactive Functional Groups OR Aromatic Amine
Type Compounds OR Arylazo Type Compounds OR Carbamate Type Compounds OR
Halogenated Aromatic Hydrocarbon Type Compounds OR Nitroalkane and
Nitroalkene Type Compounds OR Organophosphorus Type Compounds OR
Reactive Ketone Reactive Functional Groups by Oncologic Primary
Classification
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by Keratinocyte gene expression
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as High gene expression OR High
gene expression >> N-Acylamides by Keratinocyte gene expression
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as Inclusion rules not met by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Derivatives of alpha amino
benzene OR Organic sulphonic salts by Eye irritation/corrosion Inclusion
rules by BfR
Domain
logical expression index: "v"
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: "w"
Referential
boundary: The
target chemical should be classified as Metal atoms were identified OR
Metals (1a) OR Not covered by current version of the decision tree by
DART scheme v.1.0
Domain
logical expression index: "x"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "y"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (with extensions) ONLY
Domain
logical expression index: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as Moderately reactive (GSH) OR
Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) by Protein
binding potency
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "ac"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -5.92
Domain
logical expression index: "ad"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -2.29
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Gene mutation in vitro:
Prediction model based estimation and data from read across chemicals have been reviewed to determine the mutagenic nature of
Disodium 1,3-benzenedisulfonate. The studies are as mentioned below
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, gene mutation was predicted for Disodium 1,3-benzenedisulfonate (IUPAC name: disodium benzene-1,3-disulfonate). The study assumed the use of Salmonella typhimurium strainsTA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. Disodium 1,3-benzenedisulfonate was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, is not likely to classify as a gene mutant in vitro.
Gene mutation toxicity was predicted for Disodium 1,3-benzenedisulfonate using the battery approach from Danish QSAR database (2017). The study assumed the use of Salmonella typhimurium bacteria in the Ames test. The end point for gene mutation has been modeled in the Danish QSAR using the three software systems Leadscope, CASE Ultra and SciQSAR. Based on predictions from these three systems, a fourth and overall battery prediction is made. The battery prediction is made using the so called Battery algorithm. With the battery approach it is in many cases possible to reduce “noise” from the individual model estimates and thereby improve accuracy and/or broaden the applicability domain. Disodium 1,3-benzenedisulfonate was assumed to not induce mutation in Salmonella typhimurium by the Ames assay performed and hence the chemical is predicted to not classify as a gene mutant in vitro.
Gene mutation toxicity study was performed by Cameron et al (Mutation Research, 1987) to evaluate mutagenicity of structurally and functionally similar read across chemical C.I. Acid blue 74 (RA CAS no 860 -22 -0; IUPAC name: disodium 3,3'-dioxo-1,1',3,3'-tetrahydro-2,2'-biindole-5,5'-disulfonate ) by the standard plate-incorporation assay.The study was performed using S.typhimurium strain TA1535, TA1537, TA1538, TA98 and TA100. All strain were tested at dose levels of 0, 3333, 1000, 6666 and 10000 µg/plate both with and without metabolic activation (Aroclor 1254-induced male Fischer). Positive control and solvent control as used. There was no dose-related increase in the number of revertants above spontaneous solvent controls, with a 2-fold increase for strains TA1535, TA1538, TA98 and TA100, and a 3-fold increase for TA1537. Hence, the substance C.I. Acid blue 74 is considered to be not mutagenic in Salmonella typhimurium strain TA1535, TA1537, TA1538, TA98 and TA100 with and without metabolic activation.
Zeiger et al ( Environmental and Molecular Mutagenesis, 1988) performed gene mutation toxicity study for structurally and functionally similar read across chemical. Acid orange 10 (RA CAS no 1936 -15 -8, IUPAC name: 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate) was studied for its ability to induce mutations in strains of Salmonella typhimurium. The test compound was dissolved in water and was tested at concentration of 0, 100, 333, 1000, 3333, 10000 µg/plate using Salmonella typhimurium TA100, TA1535, TA97 and TA98 in the presence and absence of 10 % and 30 % rat and hamster liver S9 metabolic activation system. Preincubation assay was performed with a preicubation for 20 mins. The plates were observed for histidine independence after 2 days incubation period. Concurrent solvent and positive controls were included in the study. Acid orange 10is not mutagenic to the Salmonella typhimurium TA100, TA1535, TA97 and TA98 in the presence and absence of rat and hamster liver S9 metabolic activation system.
Based on the data available for the target chemical and its read across, Disodium 1,3-benzenedisulfonate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Based on the data available for the target chemical and its read across, Disodium 1,3-benzenedisulfonate does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.