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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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EC number: 700-247-0 | CAS number: 403848-04-4
- 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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion
- Remarks:
- other: QSAR Toolbox prediction based on read-across
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR Toolbox prediction based on read-across
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR report
- Title:
- Unnamed
- Year:
- 2 011
Materials and methods
- Principles of method if other than guideline:
- QSAR Toolbox prediction based on read-across
- GLP compliance:
- no
Test material
- Reference substance name:
- N-ethyl-N-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1λ⁶-thieno[2,3-b]thiopyran-4-yl]acetamide
- EC Number:
- 700-247-0
- Cas Number:
- 403848-04-4
- Molecular formula:
- C12H17NO3S2
- IUPAC Name:
- N-ethyl-N-[(2S,4S)-2-methyl-1,1-dioxo-2H,3H,4H-1λ⁶-thieno[2,3-b]thiopyran-4-yl]acetamide
- Details on test material:
- SMILES: C12=C(C=CS1)C(N(C(C)=O)CC)CC(C)S2(=O)=O
log KoW: 0,827
Constituent 1
Results and discussion
Any other information on results incl. tables
3.1. Category definition: |
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a. Category hypothesis: |
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Empirical and mode of action grouping. |
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b. Applicability domain of the category: |
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The category is described by the following scheme |
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1) Referential boundary: |
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The target chemical should be classified as 1-Sulfinyl-1-thioalkene derivative [C=C(S)S(=O)] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Alkenyl sufide [-S=C] OR Alkyl sulfinylalkyl sulfide [CSCS(=O)] OR Alpha-dithioether [C-S-C-S-C] OR Amide, aliphatic attach [-C(=O)N] OR Amino, aliphatic attach [-N<] OR Aromatic Sulfur OR Carbonyl, aliphatic attach [-C(=O)-] 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) |
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2) Referential boundary: |
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The target chemical should be classified as (!Undefined)Group All Lipid Solubility <0.01g/kg AND (!Undefined)Group CNS Surface Tension > 62 mN/m AND Group All Melting Point > 200 C AND Group CNS Melting Point > 120 C AND Group CNS Melting Point > 50 C by Skin irritation/corrosion Exclusion rules by BfR |
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3) Referential boundary: |
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The target chemical should be classified as (!Undefined)Group All Melting Point > 200 C OR (!Undefined)Group C Melting Point > 55 C OR (!Undefined)Group C Surface Tension > 62 mN/m OR (!Undefined)Group C Vapour Pressure < 0.0001 Pa OR (!Undefined)Group CHal Melting Point > 65 C OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR (!Undefined)Group CN Melting Point > 180 C OR (!Undefined)Group CN Vapour Pressure < 0.001 Pa OR (!Undefined)Group CNHal Lipid Solubility < 4 g/kg OR (!Undefined)Group CNHal Lipid Solubility < 400 g/kg OR (!Undefined)Group CNS Melting Point > 120 C OR (!Undefined)Group CNS Melting Point > 50 C OR Exclusion rules not met OR Group All log Kow < -3.1 OR Group All log Kow > 9 OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting Point > 55 C OR Group C Molecular Weight > 350 g/mol OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal log Kow > 4.5 OR Group CHal Melting Point > 65 C OR Group CHal Molecular Weight > 280 g/mol OR Group CHal Molecular Weight > 370 g/mol OR Group CN Aqueous Solubility < 0.0001 g/L OR Group CN Aqueous Solubility < 0.1 g/L OR Group CN log Kow > 4.5 OR Group CN log Kow > 5.5 OR Group CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR Group CN Molecular Weight > 540 g/mol OR Group CN Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility < 0.001 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal Molecular Weight > 380 g/mol OR Group CNS log Kow < 0.5 OR Group CNS log Kow < -2 OR Group CNS Molecular Weight > 620 g/mol by Skin irritation/corrosion Exclusion rules by BfR |
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4) Referential boundary: |
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The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR |
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5) Referential boundary: |
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The target chemical should be classified as Aldehydes OR Allyl halides,sulfonates OR Disulfides OR Halogenated alkanes OR Phenols by Skin irritation/corrosion Inclusion rules by BfR |
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6) Referential boundary: |
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The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements |
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7) Referential boundary: |
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The target chemical should be classified as Group 1 - Alkali Earth Li,Na,K,Rb,Cs,Fr OR Group 14 - Metalloids Si,Ge OR Group 15 - Phosphorus P OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements |
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8) Similarity boundary: |
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Target: C12=C(C=CS1)C(N(C(C)=O)CC)CC(C)S2(=O)=O |
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9) Parametric boundary: |
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The target chemical should have a value of log Kow which is >= 0.776 |
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10) Parametric boundary: |
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The target chemical should have a value of log Kow which is <=2.56 |
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c. Endpoints covered: |
. |
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Not provided by the user |
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d. Category members: |
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The list of the category members is available in |
Appendix 1 |
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The category shown with respect to the descriptorlog Kow |
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3.2. Category justification: |
. |
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Not provided by the user |
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3.3. Data matrix: |
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The data matrix is available in |
Appendix 2 |
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Section 4 |
- |
Prediction |
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4.1. Defined Endpoint (OECD Principle 1): |
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a. Endpoint (e.g. Acute toxicity to fish): |
. |
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"Primary Irritation Index" |
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b. Dependent variable (e.g. LC50): |
. |
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Log Kow |
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c. Units: |
. |
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Not applicable |
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d. Duration: |
. |
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Not provided by the user |
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e. Species: |
. |
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rabbit |
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4.2. Unambiguous algorithm (OECD Principle 2): |
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a. Prediction approach: |
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Read-across among category members |
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b. Calculation approach: |
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Taking average value from the 5 nearest neighbours |
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c. Model name: |
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Not applicable |
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d. Model version: |
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Not applicable |
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e. Reference to QMRF: |
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Not applicable |
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f. Input for prediction (target chemical): |
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SMILES |
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g. Descriptor and endpoint values for target chemical (if applicable): |
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Descriptor(s) |
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log Kow |
0,827 |
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Endpoint |
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"Primary Irritation Index" |
- |
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h. Predicted value (model result): |
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0,687 |
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i. Predicted value (comments): |
. |
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Not provided by the user |
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4.3. Applicability domain (OECD Principle 3): |
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The target substance falls within applicability domain |
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4.4. Uncertainty of the prediction (OECD Principle 4): |
. |
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1.82E-02 -1.36;(95.0%) |
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4.5. Chemical and biological mechanisms (OECD Principle 5): |
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Profiling results for the target substance: |
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DNA binding by OASIS |
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alpha,beta - unsaturated functional compounds |
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DNA binding by OECD |
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Aliphatic tertiary amines |
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Iminium Ion Formation |
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SN2 at an sp3 Carbon atom |
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Sulfonic esters |
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Estrogen Receptor Binding |
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Without OH or NH2 group |
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OECD HPV Chemical Categories |
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(N/A) |
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Protein binding by OASIS |
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Michael addition on activated vinyl or azomethine groups |
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Superfragments |
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No superfragment |
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Toxic hazard classification by Cramer (original) |
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High (Class III) |
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Toxic hazard classification by Cramer (with extensions) |
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High (Class III) |
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US-EPA New Chemical Categories |
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(N/A) |
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Comments: |
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Not provided by the user |
. |
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Section 5 |
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Adequacy |
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5.1. Regulatory purpose: |
. |
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REACH Regulation. Classification and labelling |
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5.2. Approach for regulatory interpretation of the model result: |
. |
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Not provided by the user |
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5.3. Outcome: |
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Not irritant |
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5.4. Conclusion: |
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Not irritant |
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Endpoint & descriptor values |
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Descriptor(s) |
Endpoint(s) |
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log Kow |
"Primary Irritation Index" |
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- |
- |
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Target chemical |
0,827 |
- |
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Chemical No. 1 |
0,778 |
0,00 |
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Chemical No. 2 |
2,34 |
0,560 |
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Chemical No. 3 |
2,56 |
1,00 |
Data matrix |
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NOTE: |
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Section |
PHYSICO-CHEMICAL PROPERTIES |
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Physico-chemical properties |
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Melting / freezing point |
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°C |
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0 |
Target chemical |
- |
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Chemical No. 1 |
- |
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Chemical No. 2 |
- |
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Chemical No. 3 |
- |
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Section |
PHYSICO-CHEMICAL PROPERTIES |
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Physico-chemical properties |
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Water solubility |
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mg/L |
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0 |
Target chemical |
- |
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Chemical No. 1 |
1,34E+05 |
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Chemical No. 2 |
- |
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Chemical No. 3 |
0,300 |
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- Not irritating
- Executive summary:
QSAR Toolbox prediction based on read-across: Not irritating
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.