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EC number: 247-557-8 | CAS number: 26264-06-2
- 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

Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: QSAR method for chemicals properties assessment. Relevant for in vitro (Ames test) mutagenicity endpoints.
Data source
Reference
- Reference Type:
- other: QSAR model
- Title:
- In vitro mutagenicity (Ames test) alerts by ISS
- Author:
- Romualdo Benigni, Cecilia Bossa
- Year:
- 2 013
- Bibliographic source:
- Institute for Health and Consumer Protection, Joint Research Centre - European Commission, Ispra, Italy; Istituto Superiore di Sanità (ISS), Rome, Italy
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ToxTree: Benigni/Bossa rules for carcinogenicity and mutagenicity
- Principles of method if other than guideline:
- This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs). The SAs for mutagenicity are molecular functional groups or substructures known to be linked to the mutagenic activity of chemicals. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential mutagenicity of the chemical. The present list of SAs is a subset of the original Toxtree list, obtained by eliminating the SAs for nongenotoxic carcinogenicity.
- GLP compliance:
- no
- Remarks:
- not applicable. QSAR model in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs) relevant for in vitro (Ames test) mutagenicity endpoints.
- Type of assay:
- other: QSAR model
Test material
- Reference substance name:
- Calcium dodecylbenzenesulphonate
- EC Number:
- 247-557-8
- EC Name:
- Calcium dodecylbenzenesulphonate
- Cas Number:
- 26264-06-2
- Molecular formula:
- C36H58CaO6S2
- IUPAC Name:
- calcium bis(2-undecylbenzene-1-sulfonate)
- Details on test material:
- -Name of test material (as cited in study report:Calcium dodecylbenzenesulphonate
CAS Number: 26264-06-2
SMILES: : CCCCCCCCCCCCc1ccc(S(=O)(=O)O[Ca]OS(=O)(=O)c2ccc(CCCCCCCCCCCC)cc2)cc1
CHEM : Benzenesulfonic acid, dodecyl-, calcium salt
MOL FOR: C36 H58 O6 S2 Ca1
MOL WT : 691.06
Remarks: Anionic surfactant – alkyl benzene sulfonates; effective alkyl chain length = C12
Constituent 1
Method
- Target gene:
- This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs).
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 100
- Test concentrations with justification for top dose:
- QSAR model in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs) relevant for in vitro (Ames test) mutagenicity endpoints.
Controls
- Untreated negative controls:
- other: QSAR model
- Negative solvent / vehicle controls:
- other: QSAR model
- True negative controls:
- other: QSAR model
- Positive controls:
- other: QSAR model
- Details on test system and experimental conditions:
- This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree.
- Evaluation criteria:
- This profiler is based on the Mutagenicity/Carcinogenicity module of the software Toxtree. It works as a decision tree for estimating in vitro (Ames test) mutagenicity, based on a list of 30 structural alerts (SAs). The SAs for mutagenicity are molecular functional groups or substructures known to be linked to the mutagenic activity of chemicals. As one or more SAs embedded in a molecular structure are recognised, the system flags the potential mutagenicity of the chemical. The present list of SAs is a subset of the original Toxtree list, obtained by eliminating the SAs for nongenotoxic carcinogenicity.
Results and discussion
Test results
- Key result
- Species / strain:
- S. typhimurium TA 100
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- no cytotoxicity
- Vehicle controls validity:
- other: QSAR model
- Untreated negative controls validity:
- other: QSAR model
- Additional information on results:
- Benigni/Bossa rules for carcinogenicity and mutagenicity:
- Structural Alert for genotoxic carcinogenicity NO
- Potential S. typhiunium TA100 mutagen based on QSAR NO
- Negative for genotoxic carcinogenicity YES
Any other information on results incl. tables
1.6. Profiling results:
DNA binding by OECD
No alert found
Est rogen Receptor Binding
Non binder, MW>500
OECD HPV Chemical Categories
Not categorized
Protein binding by OECD
No alert found
Protein binding potency
Not possible to classify according to these rules (GSH)
Superfragments
No superfragment
Toxic hazard classification by Cramer (original)
High (Class III)
US-EPA New Chemical Categories
Not categorized
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results :negative
No alert found.The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS.
The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS and therefore Calcium dodecylbenzenesulphonate does not cause in vitro mutagenicity (Ames test) - Executive summary:
The query structure is not recognized among the in vitro mutagenicity (Ames test) alerts by ISS and therefore Calcium dodecylbenzenesulphonate does not cause in vitro mutagenicity (Ames test).
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