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Diss Factsheets
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EC number: 600-780-8 | CAS number: 106820-63-7
- 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
Carcinogenicity
Administrative data
- Endpoint:
- carcinogenicity
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2014
Materials and methods
- Principles of method if other than guideline:
- Carcinogenicity on rat (male, female and composite) was estimated by using two predictors: Leadscope
Model Applier and ACD/Percepta. - GLP compliance:
- no
Test material
- Reference substance name:
- methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
- EC Number:
- 600-780-8
- Cas Number:
- 106820-63-7
- Molecular formula:
- C9H11NO6S2
- IUPAC Name:
- methyl 3-[(2-methoxy-2-oxoethyl)sulfamoyl]thiophene-2-carboxylate
Constituent 1
Test animals
- Species:
- rat
- Sex:
- male/female
Results and discussion
Any other information on results incl. tables
Model | Leadscope | ACD/Percepta | Consensus prediction |
Rat male | - | - | - |
Rat female | - | UNDEFINEDBorderline reliable | LIKELY NEGATIVE Borderline reliable |
Rat composite | - | - | - |
Leadscope Model Applier
Leadscope did not provide any prediction for the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester since it resulted to be out of the model applicability domain.
ACD/Percepta did not provide any prediction for carcinogenicity on rat male and composite for the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester since it resulted to be out of the applicability domain the models, while it provided an undefined prediction for carcinogenicity on female. The prediction reliability is estimated with the reliability index (RI), which takes into account the similarity of the tested compound with the training set compounds and the consistency of experimental values for similar compounds. It ranges from 0 to 1: if the RI is less than 0.3 the prediction has to be considered not reliable while if RI is more than 0.5 the prediction is considered reliable. ACD/Percepta prediction result of carcinogenicity on rat female is illustrated in the Table:
ACD/Percepta prediction call | ACD/Percepta positive probability | ACD/Percepta RI | Reliability assessment |
UNDEFINED | 0.17 | 0.31 | BORDERLINE |
ACD/Percepta prediction for 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester resulted to be undefined, meaning that it cannot be can be reliably classified on the basis of the positive probability (0.17) and the reliability index value (0.31).
Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results for the corresponding compounds. The structural similarity is evaluated by a fragmental approach. The information on the structurally similar compounds in the training set is used to further assess the reliability of the prediction, since it illustrates how the test compound, i.e. 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester, is represented in the training set. The five mostly similar compounds from the training set, illustrated in Table 25, exhibit moderate similarity with respect to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester (similarity index ranging from 0.64 to 0.69), meaning that the target compound is only moderately represented in the training set of the model. It has also to be noted that the five training set chemicals mostly similar to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester exhibit consistent experimental test results, being all of them negative. Thus, taking into account the little positive probability value and the negative experimental test results of the five training chemicals mostly similar to the target, it is concluded that 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is likely to be negative, although the prediction is of borderline reliability.
FUROSEMIDE Result: NEGATIVE Similarity: 0.69 |
BENSULIDE Result: NEGATIVE Similarity: 0.67 |
BUMETANIDE Result: NEGATIVE Similarity: 0.65 |
ASULAM Result: NEGATIVE Similarity: 0.65 |
SOTERENOL Result: NEGATIVESimilarity: 0.64 |
Applicant's summary and conclusion
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.