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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
The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- data is from OECD QSAR toolbox v3.3 and the QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below
- Principles of method if other than guideline:
- Prediction was done using OECD QSAR toolbox v3.3.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- Not specified
- Specific details on test material used for the study:
- - Name of test material: disodium benzene-1,3-disulphonate
- Molecular formula: C6H6O6S2.2Na
- 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 - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available.
- Route:
- other: No data available.
- Route:
- other: No data available.
- No. of animals per dose:
- No data available.
- Details on study design:
- No data available.
- Positive control substance(s):
- not specified
- Statistics:
- No data available.
- Reading:
- 1st reading
- Group:
- test chemical
- No. with + reactions:
- 0
- Clinical observations:
- No skin sensitization effect were observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Non sensitizer
- Conclusions:
- The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.
- Executive summary:
The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "S M W N"
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 "g" )
and "h" )
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and ("r"
and (
not "s")
)
)
and ("t"
and (
not "u")
)
)
and ("v"
and (
not "w")
)
)
and ("x"
and (
not "y")
)
)
and ("z"
and (
not "aa")
)
)
and ("ab"
and (
not "ac")
)
)
and ("ad"
and (
not "ae")
)
)
and "af" )
and "ag" )
and ("ah"
and "ai" )
)
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 Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "g"
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: "h"
Similarity
boundary:Target:
O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "i"
Similarity
boundary:Target:
O=S(=O)(c1cccc(S(=O)(=O)O{-}.[Na]{+})c1)O{-}.[Na]{+}
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkyl sulfates OR
Amidopropylbetaine OR Aryl substituted peroxy esters OR Dialkyl
peroxides OR m,p - Cresols OR Multifunctional acrylates OR Primary
amines by OECD HPV Chemical Categories
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Stable form by Tautomers unstable
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Conjugated keto(scy) - 1,5-H
shift OR Enol form OR Hydroxyazo form (fused rings) - 1,5-H shift OR
Keto form (5-membered heteroarenes) - 1,3-H shift OR Ketohydrazone form
- 1,5-H shift OR Thiolactim form by Tautomers unstable
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as High (Class III) by Toxic hazard
classification by Cramer (original) ONLY
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) >> 2-Chloroacetamides (SN2) OR Moderately
reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH)
>> Substituted 1-Alken-3-ones (MA) by Protein binding potency
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Alkali Earth AND Non-Metals by
Groups of elements
Domain
logical expression index: "s"
Referential
boundary: The
target chemical should be classified as Halogens by Groups of elements
Domain
logical expression index: "t"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation at a carbonyl with a leaving group OR Acylation >> Direct
acylation at a carbonyl with a leaving group >> Phenyl acetates OR
Acylation >> Ring opening acylation at a carbonyl OR Acylation >> Ring
opening acylation at a carbonyl >> Anhydrides OR Pro-Michael Addition OR
Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition
>> Pro-quinone and related >> Phenylenediamines OR Pro-Schiff base
formation OR Pro-Schiff base formation >> Pro-cross linking Schiff base
OR Pro-Schiff base formation >> Pro-cross linking Schiff base >>
Hexamine OR Schiff base formation OR Schiff base formation >> Ureas OR
Schiff base formation >> Ureas >> Thioureas OR SN2 OR SN2 >> Ring
opening SN2 OR SN2 >> Ring opening SN2 >> Epoxides by Respiratory
sensitisation
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.3
Domain
logical expression index: "w"
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 >> Direct acylation involving a leaving
group >> Diacyl peroxides, anhydrides (sulphur analogues of diacyl
peroxides) OR Acylation >> Ester aminolysis OR Acylation >> Ester
aminolysis >> Dithiocarbamates OR Acylation >> Ester aminolysis or
thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated
aryl esters OR Michael Addition OR Michael Addition >>
alpha,beta-Unsaturated carbonyl compounds OR Michael Addition >>
alpha,beta-Unsaturated carbonyl compounds >> Lactones 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 >> Nucleophilic substitution at sp3 carbon atom
OR SN2 >> Nucleophilic substitution at sp3 carbon atom >>
(Thio)Phosphates 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 alerts for skin sensitization by OASIS
v1.3
Domain
logical expression index: "x"
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: "y"
Referential
boundary: The
target chemical should be classified as AN2 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 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 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: "z"
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: "aa"
Referential
boundary: The
target chemical should be classified as 1,3-dialkoxy-benzene OR
alpha,beta-unsaturated carbonyls OR Aromatic diazo OR Nitro-aromatic OR
No alert found OR Oxolane OR Primary aromatic amine, hydroxyl amine and
its derived esters by in vivo mutagenicity (Micronucleus) alerts by ISS
Domain
logical expression index: "ab"
Referential
boundary: The
target chemical should be classified as No alert found by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "ac"
Referential
boundary: The
target chemical should be classified as Alkyl hydroperoxides by in vitro
mutagenicity (Ames test) alerts by ISS
Domain
logical expression index: "ad"
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: "ae"
Referential
boundary: The
target chemical should be classified as Organic sulphonic salts by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "af"
Referential
boundary: The
target chemical should be classified as Very fast by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "ag"
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: "ah"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -5.88
Domain
logical expression index: "ai"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.92
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, Disodium benzene-1,3-disulfonate (831-59-4) has been investigated for potential for dermal sensitization to a greater or lesser extent. The study are based on in vivo experiments in guinea pig for target chemical Disodium benzene-1,3-disulfonate (831-59-4) and its structurally similar read across substancesZinc bis(4-hydroxybenzenesulfonate (127-82-2) . The predicted data using the OECD QSAR toolbox has also been compared with the experimental data of read across.
The skin sensitization potential of Disodium benzene-1,3-disulfonate (831-59-4) was estimated by SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium benzene-1,3-disulfonate (831-59-4) was predicted to be non sensitizing to the skin of guinea pig.
Supported by experimental data conducted by Cosmetic Ingredient Review panel (JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY, 1986) on structurally similar read across substance Zinc bis(4-hydroxybenzenesulfonate (127-82-2) onGuineapigs.The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on skin sensitization from the analogue substance. Zinc bis(4-hydroxybenzenesulfonate (127-82-2)was assessed for its possible contact allergenic potential. For this purpose Buehler test was performed on a group of 20 Hartley albino guinea pigs. In induction exposure 0.5 ml dose of a 16% (w/v) of test material and ethanol as a vehicle was applied to the clipped back skin of the test animals. Three exposures of 6 h each comprised the induction phase. After a 2-wee of rest period, a challenge patch was applied to the site using a 16% (w/v) solution of the test material in acetone. The test sites were scored 24 and 48 h after application of the challenge patch. No sensitization reactions were reported. Therefore Zinc bis(4-hydroxybenzenesulfonate (127-82-2) was considered to be non sensitizing in Hartley albino guinea pigs by Buehler test.
Thus based on the above predictions on Disodium benzene-1,3-disulfonate (831-59-4) as well as its read across substances and applying weight of evidence, it can be concluded that Disodium benzene-1,3-disulfonat is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Disodium benzene-1,3-disulfonate (831-59-4) can be considered as not classified for skin sensitization effects.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
Thus comparing the above annotations with the criteria of CLP regulation, Disodium benzene-1,3-disulfonate (831-59-4) can be considered as not classified for skin sensitization effects.
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