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EC number: 666-751-7 | CAS number: 17178-11-9
- 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 vivo
Administrative data
- Endpoint:
- in vivo mammalian somatic cell study: cytogenicity / erythrocyte micronucleus
- 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:
- 1. SOFTWARE
OASIS TIMES 2.27.19
2. MODEL
In vivo Micronucleus formation v.08.08
3. SMILES:
CCOCCOS(=O)(=O)c1ccc(C)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification"
5. APPLICABILITY DOMAIN
The QPRF is available in "Attached justification"
6. ADEQUACY OF THE RESULT
The QMRF is available in "Attached justification"
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OASIST TIMES 2.27.19
- Model(s) used:
In vivo Micronucleus formation v.08.08
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Type of assay:
- mammalian germ cell cytogenetic assay
Test material
- Reference substance name:
- 2-ethoxyethyl 4-methylbenzene-1-sulfonate
- EC Number:
- 666-751-7
- Cas Number:
- 17178-11-9
- Molecular formula:
- C11H16O4S
- IUPAC Name:
- 2-ethoxyethyl 4-methylbenzene-1-sulfonate
- Test material form:
- liquid
Constituent 1
Results and discussion
Test results
- Key result
- Remarks on result:
- other: Non-mutagenic (based on QSAR/QSPR prediction)
- Additional information on results:
- The substance is predicted to be negative for in-vivo micronucleus.
Any other information on results incl. tables
In vivo Micronucleus. Application of TIMES in vivo Micronucleus model:
TIMES prediction for in vivo Micronucleus model was negative, belonging to model domain in 82%.
Experimental genotoxicity data of the targets and the analogues:
No experimental data has been reported for the in vitro CA (OECD TG 473) and in vivo bone marrow micronucleus (OECD TG 474) tests.
Mechanistic interpretation of the experimental data and the modelling results:
The target chemical belong to Tosylate esters chemical class and have, approximately, the same reactivity as the corresponding alkyl bromides in the nucleophilic substitution (SN2) reactions. The reason for this similarity is that sulfonate anions, like bromide anions, are good leaving groups, since they are weak bases.Tosylate estersare capable of alkylating organic bases. This could be also applied to nucleophilic nitrogen-containing fragments of biological macromolecules such as DNA and proteins.
Hydrolysis of sulfonate esters vs. induction of micronuclei based on experimental data:
Some experimental data have shown that highly hydrophobic sulfonate esters exhibit SN1-type hydrolysis rate in
aqueous medium. The more hydrophobic sulfonateesters with very low hydrolysis rates may act more efficiently as genotoxins by reaching the target biopolymer as intact chemicals.It has been reported that intestinal flora can hydrolyse sulfonate esters. Unique phosphonate monoester hydrolase (PMH) was characterized as sulfonate ester hydrolytic enzyme (sulfonate monoesterase), which belongs to the alkaline phosphatase superfamily. It was shown that alkaline phosphatase enzymes are predominantly located in the intestinal microflora, however, they are also present in kidney and liver tissues.
Read-across analysis for predicting genotoxicity of hydrolysis product: Based on Toolbox read-across prediction it could be concluded that the hydrolysis product, CAS 110-80-5 is predicted negative with respect to in vivo Micronucleus in bone marrow.
For further details, please refer to the attached report.
Applicant's summary and conclusion
- Conclusions:
- The substance is predicted to be negative for in-vivo micronucleus test.
- Executive summary:
The in-vivo genetic toxicity (micronucleus test) of the test item was predicted using the TIMES model (Model version: In vivo Micronucleus formation v.08.08, Platform version: OASIS TIMES 2.27.19), the available experimental data for the targets and structural analogues, the mechanistic interpretation of experimental data and the modeling results and Toolbox application for assessing hydrolysis products. The substance is assumed to be non-genotoxic in vivo, i.e., negative in the in vivo bone marrow micronucleus test (OECD 474) since:
- In vivo enzymatic hydrolysis to the non-genotoxic p-toluenesulfonic acid might occur to a significant extent, mainly, in the intestinal microflora. p-Toluenesulfonic acid has in vitro negative data and is rapidly excreted.
- The in vivo hydrolytic metabolic detoxification of test item is more likely given the relatively compact and short-chain linear ester structure. This prevents the genotoxic effects in the bone marrow tissue.
- The ester product of the enzymatic hydrolysis is proved to be non-genotoxic.
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