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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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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:
- The acute toxicity on Daphnia was estimated by using ACD/Percepta predictor for aquatic toxicity on Water flea (Daphnia magna) and ECOSAR.
- 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 organisms
- Test organisms (species):
- Daphnia magna
Results and discussion
Effect concentrations
- Dose descriptor:
- LC50
- Effect conc.:
- 600.27 mg/L
- Remarks on result:
- other: Consensus
Any other information on results incl. tables
ACD/PerceptaLC50 (mg/L) | ECOSARLC50 (mg/L) | Consensus predictionLC50 (mg/L) |
2700 (Not reliable) | 600.27 (Reliable) | 600.27 (Reliable) |
ACD/Percepta acute aquatic toxicity on Daphnia is provided with a reliability index (RI) parameter which estimates the reliability of the prediction. The reliability index takes into account the similarity of the tested compound with the training set compounds and the consistency of experimental values for similar compounds. Values greater than 0.75 indicate highly reliable predictions, values in the range 0.5-0.75 indicate moderately reliable predictions, values in the range 0.3-0.5 indicate borderline predictions, while for values lower than 0.3 predictions are considered as NOT reliable.
ACD/PerceptaLC50 (mg/L) | ACD/Percepta RI | Reliability assessment |
2700 | 0.21 | NOT RELIABLE |
ACD/Percepta predicted for 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester a LC50 equal to 2700 mg/L, but the prediction is not reliable being the reliability index equal to 0.21. 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 the Table, exhibit very little similarity with respect to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester (similarity index ranging from 0.12 to 0.28), meaning that the target compound is not represented in the training set of the model, which is the reason of the prediction being not reliable.
Hydantoin, 2-thio- LC50 (mg/L) = 20 Similarity: 0.28 |
Sulfathiazole LC50 (mg/L) = 85 Similarity: 0.25 |
Sulfadimethoxine LC50 (mg/L) = 200 Similarity: 0.15 |
Sulfamethazine LC50 (mg/L) = 160 Similarity: 0.15 |
Robenidine LC50 (mg/L) = 0.075 Similarity: 0.12 |
ECOSAR
ECOSAR predicts the aquatic toxicity of chemicals based on their similarity of structure to chemicals for
which the aquatic toxicity has been previously measured. ECOSAR contains a library of class-based QSARs
for predicting aquatic toxicity, overlaid with an expert decision tree for selecting the appropriate chemical
class. The QSARs in ECOSAR are based on a linear mathematical relationship between the predicted log
Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set
chemicals within each class of interest. The reliability of ECOSAR prediction is evaluated in terms of
descriptor range (Kow range). ECOSAR predictions are illustrated in Table
ECOSAR (48 hr)LC50 (mg/L) | Applicability domain | Reliability assessment |
600.27 | Maximum LogKow = 5.0 | RELIABLE |
ECOSAR assigned 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester to the class of esters, thiophenes and amides. According to a precautionary approach, the predicted LC50 value was selected as the lowest LC50 value (thiophenes LC50) among the LC50 values of the three classes. Thus, ECOSAR predicted a LC50 equal to 600.27 mg/L, and the prediction is considered reliable since the target does not exceed the upper logKow value of 5.0 (the consensus logKow value estimated in the present report is equal to 0.62).
Applicant's summary and conclusion
- Conclusions:
- Since ACD/Percepta prediction resulted to be not reliable, based on ECOSAR prediction, the acute aquatic toxicity on Daphnia for the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was predicted of LC50 equal to 600.27 mg/L.
- Executive summary:
Acute aquatic toxicity on Daphnia for the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was estimated by using two predictors: ACD/Percepta and ECOSAR. The two predictors were employed in order to apply a consensus approach to enhance the reliability of the prediction. In the consensus assessment only reliable predictions are to be taken into account. Since ACD/Percepta prediction resulted to be not reliable, based on ECOSAR prediction, the acute aquatic toxicity on Daphnia for the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was predicted of LC50 equal to 600.27 mg/L.
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