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EC number: 212-842-8 | CAS number: 873-55-2
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 version 3.3 and the supporting QMRF report has been attached.
Data source
Reference
- Reference Type:
- other: Predicted data.
- Title:
- [R]: not sensitising; Estimation for Skin Sensitisation for CAS 873-55-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 017
- Bibliographic source:
- OECD QSAR toolbox version 3.3.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: As mentioned below.
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Justification for non-LLNA method:
- Not specified.
Test material
- Reference substance name:
- Sodium benzenesulphinate
- EC Number:
- 212-842-8
- EC Name:
- Sodium benzenesulphinate
- Cas Number:
- 873-55-2
- Molecular formula:
- C6H6O2S.Na
- IUPAC Name:
- sodium benzenesulphinate
- Details on test material:
- SMILES:O=S(c1ccccc1)O{-}.[Na]{+}
Constituent 1
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): sodium benzenesulfinate
- Molecular formula: C6H6O2SNa
- Molecular weight: 164.16 g/mol
- Smiles notation: c1(ccccc1)S(=O)[O-].[Na+]
- InChl: 1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
- Substance type: Organic
- Physical state: Solid
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- No data available.
Study design: in vivo (non-LLNA)
Induction
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
Challenge
- Route:
- epicutaneous, occlusive
- Vehicle:
- not specified
- Day(s)/duration:
- 24 hour
- No. of animals per dose:
- 20 animals
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Positive control substance(s):
- not specified
Study design: in vivo (LLNA)
- Statistics:
- No data available
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- other: Challenge
- Hours after challenge:
- 24
- Group:
- test chemical
- No. with + reactions:
- 0
- Total no. in group:
- 20
- Clinical observations:
- No skin sensitization effect were observed.
- Remarks on result:
- no indication of skin sensitisation
Any other information on results incl. tables
The
prediction was based on dataset comprised from the following
descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and "m" )
and "n" )
and "o" )
and ("p"
and (
not "q")
)
)
and "r" )
and ("s"
and (
not "t")
)
)
and ("u"
and (
not "v")
)
)
and ("w"
and "x" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Aryl OR Overlapping groups OR
Sulfinic acid by Organic Functional groups (nested) ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Aryl OR Overlapping groups OR
Sulfinic acid by Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aromatic Carbon [C] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Suflur {v+4} or {v+6} by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Anion OR Aromatic compound OR
Cation OR Sulfinic acid derivative by Organic functional groups, Norbert
Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 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 Michael
addition OR Michael addition >> Quinone type compounds OR Michael
addition >> Quinone type compounds >> Quinone methides OR Radical OR
Radical >> ROS formation after GSH depletion 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 SN2 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 >> Direct acting epoxides formed after metabolic activation OR SN2
>> Direct acting epoxides formed after metabolic activation >> Quinoline
Derivatives 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: "g"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OECD
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as 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 >> Arenes OR Michael addition >> P450
Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic
(PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition by
DNA binding by OECD
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Michael addition OR Michael
addition >> Polarised Alkenes OR Michael addition >> Polarised Alkenes
>> Polarised alkene - ketones OR Michael addition >> Polarised Alkenes
>> Polarised alkene - pyridines by Protein binding by OECD
Domain
logical expression index: "k"
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: "l"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> 3-Alken-2-ones (MA) by Protein binding potency
Domain
logical expression index: "m"
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: "n"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "o"
Similarity
boundary:Target:
O=S(c1ccccc1)O{-}.[Na]{+}
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B by Repeated dose (HESS)
Domain
logical expression index: "r"
Similarity
boundary:Target:
O=S(c1ccccc1)O{-}.[Na]{+}
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
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: "t"
Referential
boundary: The
target chemical should be classified as Organic sulphonic salts by Eye
irritation/corrosion Inclusion rules by BfR
Domain
logical expression index: "u"
Referential
boundary: The
target chemical should be classified as Not categorized by OECD HPV
Chemical Categories
Domain
logical expression index: "v"
Referential
boundary: The
target chemical should be classified as Amorphous silica silicates OR
Nitrates OR Sodium chlorite/Chlorine dioxide OR Soluble silicates by
OECD HPV Chemical Categories
Domain
logical expression index: "w"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -4.91
Domain
logical expression index: "x"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= -1.73
Applicant's summary and conclusion
- Interpretation of results:
- other: not sensitising
- Conclusions:
- Benzenesulfinate(873-55-2) was observed for its skin sensitizing potential.Benzenesulfinate was considered to be non sensitizing in Dunkin-Hartley guinea pig..
- Executive summary:
The skin sensitization potential of Benzenesulfinate(873-55-2) was estimatedby SSS (2017) using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Benzenesulfinate (873-55-2) was predicted to be non sensitizing to the skin of male and female Dunkin-Hartley guinea pig.
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