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EC number: 255-062-3 | CAS number: 40754-59-4
- 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 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) 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 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley 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 QSAR toolbox 3.3.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3.
- GLP compliance:
- not specified
- Type of study:
- guinea pig maximisation test
- Specific details on test material used for the study:
- - Name of the test material: disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- IUPAC name: disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate
- Molecular formula: C22H42O10S2Na
- Molecular weight: 542.594 g/mol
- Smiles: [Na+].[Na+].C([C@@H](CC(=O)OCCOCCOCCOCCCCCCCCCCCC)S(=O)(=O)[O-])(=O)[O-] - Species:
- guinea pig
- Strain:
- Dunkin-Hartley
- Sex:
- male/female
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source: Centre d'élevage Lebeau, 78950 Gambais,
France- Age at study initiation: no data
- Weight at study initiation: 404 +/- 26 g for males and 410 +/- 20 g for females
- Housing: individually in polycarbonate cages
- Diet (ad libitum): Guinea-pigs sustenance reference 106 diet, UAR, France
- Water (e.g. ad libitum): filtered tap water
- Acclimation period: at least 5 days
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 22 +/- 3
- Humidity (%): 50 +/- 20
- Air changes: non-recycled and filtered
- Photoperiod (hrs dark / hrs light): 12/12 - Route:
- intradermal and epicutaneous
- Vehicle:
- physiological saline
- Concentration / amount:
- 0.5 ml of a 10% solution
- Day(s)/duration:
- 48 hour
- Route:
- epicutaneous, occlusive
- Vehicle:
- physiological saline
- Concentration / amount:
- 0.5 ml of a 10% solution
- Day(s)/duration:
- 48 hour
- No. of animals per dose:
- 10 animals
- Details on study design:
MAIN STUDY
A. INDUCTION EXPOSURE
- No. of exposures: No data available.
- Exposure period: 48 hour
- Test groups: yes
- Control group:
- Site: No data available.
- Frequency of applications: No data available.
- Duration: 48 hours
- Concentrations: 0.5 ml of a 10% solution
B. CHALLENGE EXPOSURE
- No. of exposures: No data available.
- Day(s) of challenge: No data available.
- Exposure period: No data available.
- Test groups: yes
- Control group: No data available.
- Site: Left Flank
- Concentrations: 0.5 ml of a 10% solution
- Evaluation (hr after challenge): 48 hours
- Positive control substance(s):
- yes
- Remarks:
- DCNB
- Statistics:
- No data available.
- Reading:
- 1st reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 0.5 ml of a 10% solution
- No. with + reactions:
- 0
- Total no. in group:
- 10
- Clinical observations:
- No sensitization effect were observed.
- Remarks on result:
- no indication of skin sensitisation
- Interpretation of results:
- other: Negative
- Conclusions:
- The skin sensitization potential of Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley guinea pig.
- Executive summary:
The skin sensitization potential of Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was estimated using OECD QSAR toolbox v3.3 with log kow as the primary descriptor and considering the six closest read across substances. Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley guinea pig.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "S W A 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 (
not "g")
)
)
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and "o" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Anionic Surfactants AND Esters
(Acute toxicity) AND Nonionic Surfactants by US-EPA New Chemical
Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Anion OR Carbonic acid
derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR
Carboxylic acid salt OR Cation OR Dialkylether OR Ether OR Sulfonic acid
derivative by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Carbonyl,
aliphatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR
Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or
=C<] OR Oxygen, aliphatic attach [-O-] OR Suflur {v+4} or {v+6} OR
Sulphonate, aliphatic attach [-SO2-O] by Organic functional groups (US
EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Alkoxy OR Carboxylic acid OR
Carboxylic acid ester OR Ether OR Overlapping groups OR Sulfonic acid by
Organic Functional groups (nested) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Alkoxy OR Carboxylic acid OR
Carboxylic acid ester OR Ether OR Sulfonic acid by Organic Functional
groups ONLY
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 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN2
OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR
SN2 >> Alkylation, direct acting epoxides and related OR SN2 >>
Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2
>> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate
Esters 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 Michael addition 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 by DNA binding by OECD
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> Isothiazolinone derivatives OR Low reactive OR Low reactive >>
Alicyclic ketones by DPRA Cysteine peptide depletion
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for Chromosomal aberration by OASIS v1.1
Domain
logical expression index: "m"
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: "n"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -2.33
Domain
logical expression index: "o"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 0.903
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
- Additional information:
Skin sensitization
In different studies, Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate ( 40754-59-4)has been investigated for potential for dermal sensitization to a greater or lesser extent. The prediction and studies are based on in vivo experiments in guinea for target chemical disodium Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate ( 40754-59-4) and its structurally similar read across substances Acetone (67-64-1)and sodium 2-(dodecyloxy)-2-oxoethanesulfonate(1847-58-1). The predicted data using the OECD QSAR toolbox and DANISH QSAR have also been compared with the experimental data.
The skin sensitization potential of Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) 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 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) was predicted to be non sensitizing to the skin of male and femaleDunkin-Hartley guinea pig.
Another Prediction done by Danish QSAR (2017), to evaluate the skin sensitization potential of Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4).Using Battery algorithm model of Danish QSAR, Allergic Contact Dermatitis for Disodium 4-oxo-2-sulfonato-5, 8, 11, 14-tetraoxahexacosan-1-oate (40754-59-4) estimated to be not sensitizing when applied to human and guinea pig skin.
Further supported by experimental data conducted by Nakamura A et al.(Contact Dermatitis, 1994) )on structurally similar read across substance Acetone (67-64-1)on female Hartley guinea pigs.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. Skin sensitization study for Acetone was conducted on female Hartley guinea pigs by guinea pig Maximization test. A group of 10 female Hartley guinea pigs were used for the skin sensitization test (protocol of Magnusson and Kligman with modified scale for Scoring of skin responses). Induction was performed by intradermal injection and topical application of 100 %acetone. 21 days later the animals were challenged by topical application of 100 μl acetone on the shavedflank of 10 animals. No positive skin sensitization effect was observed in any animal. Therefore Acetone was considered to be non skin sensitizing in female Hartley guinea pigs.
It is further supported by an experimental study conducted by Mary Ann Liebert, (JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY, 1987)on structurally similar read across substance sodium 2-(dodecyloxy)-2-oxoethanesulfonate(1847-58-1)on female Hartley guinea pigs.Skin sensitization test forsodium 2-(dodecyloxy)-2oxoethanesulfonate (1847-58-1) was observed in female guinea pigs by guinea pigs maximization test (modified method of Buehler and Griffith). A 10% aqueous dilution of the cream shampoo was topically administered under occlusive patches in 0.5 ml doses to the shaved backs of 10 healthy female Hartley guinea pig. Three inductive patches were applied at weekly intervals. While challenge patches were applied 2 and 3 weeks after the last inductive patch. The sites were scored after 24 hour after each application. No erythema was observed after any inductive orchallenge patches. Therefore sodium 2-(dodecyloxy)-2oxoethanesulfonate was considered to be not sensitizing in female Hartley guinea pigs.
Thus based on the above predictions on Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate ( 40754-59-4) as well as its read across substances and applying weight of evidence, it can be concluded that Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate is not a skin sensitizer. Thus comparing the above annotations with the criteria of CLP regulation, Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate ( 40754-59-4)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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate ( 40754-59-4)can be considered as not classified for skin sensitization effects.
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