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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
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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate did 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 is predicted to not likely 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:
- (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 prediction database 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
- 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 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-] - 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):
- No data
- 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 plates were observed for a dose dependent increase in the number of revertants/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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate did 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 is predicted to not likely 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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate did 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 is predicted to not likely 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 10 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 (
not "o")
)
)
and "p" )
and ("q"
and (
not "r")
)
)
and ("s"
and "t" )
)
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 >> 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 >> Shiff base formation after
aldehyde release OR AN2 >> Shiff base formation after aldehyde release
>> Specific Acetate Esters OR Radical 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 SN1 OR SN1 >> Nucleophilic attack
after carbenium ion formation OR SN1 >> Nucleophilic attack after
carbenium ion formation >> N-Nitroso Compounds OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters 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 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 >> Alkylation, nucleophilic
substitution at sp3-carbon atom 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 >> Nucleophilic
substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at
sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Ring opening SN2
reaction OR SN2 >> Ring opening SN2 reaction >> Sultones 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 >> P450
Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >>
P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides
OR 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 OR SN2 OR
SN2 >> Direct Acting Epoxides and related OR SN2 >> Direct Acting
Epoxides and related >> Sulfuranes 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 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 >>
alpha,beta-Carbonyl compounds with polarized triple bond 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 >> 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 SN1 OR SN1 >> Nucleophilic
substitution (SN1) on alkyl (aryl) mercury cations OR SN1 >>
Nucleophilic substitution (SN1) on alkyl (aryl) mercury cations >>
Mercury compounds OR SN2 OR SN2 >> Ring opening SN2 reaction OR SN2 >>
Ring opening SN2 reaction >> Isothiazolone derivatives 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 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 SN2 OR SN2 >> SN2 reaction at
sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Allyl
acetates and related chemicals by Protein binding by OECD
Domain
logical expression index: "n"
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: "o"
Referential
boundary: The
target chemical should be classified as Highly reactive (GSH) OR Highly
reactive (GSH) >> Furamates (MA) by Protein binding potency
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Not bioavailable by Lipinski
Rule Oasis ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Not categorized by Repeated dose
(HESS)
Domain
logical expression index: "r"
Referential
boundary: The
target chemical should be classified as Aliphatic nitriles
(Hepatotoxicity) Rank B OR Carboxylic acids (Hepatotoxicity) No rank OR
Perhexiline (Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -7.2
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 5.97
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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate. The studies are discussed 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 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate. The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate did 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 is predicted to not likely classify as a gene mutant in vitro.
Seifried et al (Chem. Res. Toxicol., 2006) discussed Ames mutagenicity test for 60 -70% structurally similar read across chemical Sodium lauroyl isethionate (RA CAS no 7381 -01 -3) to evaluate its genetoxic effects when exposed to Salmonella typhimurium strains TA98, TA100, TA1535, TA1537, and TA1538 with dose concentration of 33-1600 µg/plate in plate incorporation assay. Based on the preliminary study conducted, the test compound was used at a five dose level from 33-1600 µg/plate. The plates were incubated for 48 h at 37±2 °C. Five doses of test chemical, together with the appropriate concurrent solvent and positive controls, were tested in triplicate on each tester strain without metabolic activation and also with activation by induced rat and hamster liver S9 preparations. For a test article to be considered positive, it had to induce at least a doubling (TA98, TA100, and TA1535) in the mean number of revertants per plate of at least one tester strain. This increase in the mean revertants per plate had to be accompanied by a dose response to increasing concentrations of the test chemical. Sodium lauroyl isethionate failed to induce mutation in the Salmonella typhirium TA98, TA100, TA1535, TA1537, and TA1538 both in the presence and absence of S9 activation system and hence is not likely to be a gene mutant.
In the same study by Seifried et al (2006), gene mutation study was conducted according to L5178Y TK+/- Mouse Lymphoma Mutagenicity Assay to determine the mutagenic nature of the test compound sodium lauroylisethionate (RA CAS no 7381 -01 -3; IUPAC name: sodium 2-(dodecanoyloxy)ethanesulfonate). The Cells at a concentration of 1.2 X 107cells/mL were exposed for 4 h to a range of concentrations from16-149µg/mL. The cells were then washed, resuspended in growth medium, and incubated at 37°C for 48h to allow recovery and mutant expression. Cells in the cultures were adjusted to 3 X 105/mL at 24 h intervals. They were then cloned (1 X 106cells/plate for mutant selection and 200 cells/plate for viable count determinations) in soft agar medium containing Fischer’s medium, 20% horse serum, 2 mM sodium pyruvate, 0.02% pluronic F-68, and 0.23% granulated agar. Resistance to trifluorothymidine (TFT) was determined by adding TFT (final concentration, 3µg/mL) to the cloning medium for mutant selection. The 100X stock solution of TFT in saline was stored at -70 °C and was thawed immediately before use. Plates were incubated at 37 ( 1 °C in 5% CO2 in air for 10-12 days and then counted with an Artek automated colony Counter. Only colonies larger than ~ 0.2 mm in diameter were counted. Mutant frequencies were expressed as mutants per 106surviving cells. Sodium lauroylisethionate failed to induce a doubling of the mutant frequency both in the presence and absence of S9 activation system and hence is not likely to be gene mutant in vitro.
In another study for 60 -70% structurally similar read across chemical, Ames mutagenicity test was conducted (J check) for Sodium 1-methoxy-1-oxohexadecane-2-sulfonate (RA CAS no 4016 -24 -4; IUPAC name: sodium 1-methoxy-1-oxohexadecane-2-sulfonate) to evaluate its genetoxic effects when exposed to Salmonella typhimurium TA 98, TA 100, TA 1535, TA 1537 and E. coli WP 2 uvr A in preincubation assay. Based on the preliminary study conducted, the test compound was used at dose concentration of 0, 0.625, 1.25, 2.5, 3.13, 5, 6.25, 10, 12.5, 20, 25, 50, 100, 156, 313, 625, 1250, 2500 or 5000 µg/plate. The plates were preincubated for 20 mins and then exposure incubation was for 48 h at 37 °C. Appropriate concurrent solvent and positive controls, were tested in duplicate with three plates / dose on each tester strain without metabolic activation and also with activation. The case where the number of reversed mutant colonies (average value) in the test substance treated plate was more than twice the solvent control value and the dose dependence and the reproducibility of the result were observed was considered positive. Sodium 1-methoxy-1-oxohexadecane-2-sulfonatefailed to induce mutation in the Salmonella typhimuriumTA 98, TA 100, TA 1535, TA 1537 and E. coli WP 2 uvr A both in the presence and absence of S9 activation system and hence is not likely to be a gene mutant.
Based on the information available for target chemical and its read acorss, Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate does not exhibit gene mutation in vitro. Thus, the chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
Justification for classification or non-classification
Based on the information available for target chemical and its read acorss, Disodium 4-oxo-2-sulfonato-5,8,11,14-tetraoxahexacosan-1-oate does not exhibit gene mutation in vitro. Thus, the chemical is not likely to classify as a gene mutant in vitro as per the criteria mentioned in CLP regulation.
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