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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
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:
- 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:
- Gene mutation as microbial in vitro Salmonella was estimated by using four predictors: Leadscope, ACD/Percepta, Vega and Toxtree decision rule system.
- GLP compliance:
- no
- Type of assay:
- bacterial reverse mutation assay
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
Results and discussion
Any other information on results incl. tables
Leadscope | ACD/Percepta | Vega | Toxtree | Consensus prediction |
- |
NEGATIVE Borderline reliable |
POSITIVE Not reliable |
NEGATIVE Not reliable |
NEGATIVE Borderline reliable |
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 genotoxicity prediction
The prediction is provided together with a reliability index, which assesses the degree of confidence of the prediction. The reliability index (RI) takes into account the similarity of the target 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 resulted to be negative, and the prediction is of borderline reliability being the reliability index equal to 0.47.
ACD/Percepta prediction call | ACD/Percepta positive probability | ACD/Percepta RI | Reliability assessment |
NEGATIVE | 0.09 | 0.47 | BORDERLINE |
No hazardous fragment was identified.
Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with experimental Ames 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 11, exhibit moderate similarity with respect to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester (similarity index ranging from 0.51 to 0.53), meaning that the target compound is only moderately represented in the training set of the model. Despite 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, their moderate similarity with respect to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is the main reason of the borderline reliability of the prediction.
N-Ethyl-4 -methylbenzenesulfonamide Result: NEGATIVE Similarity: 0.53 |
Name: Benzenesulfonamide,N-ethyl-2(or 4)-methyl- Result: NEGATIVE Similarity: 0.53 |
Name: o-toluensulfonamide Result: NEGATIVE Similarity: 0.52 |
Name: 4-Methylbenzenesulfonamide Result: NEGATIVE Similarity: 0.52 |
Name: Benzenesulfonamide, 4-amino-N-methyl- Result: NEGATIVE Similarity: 0.51 |
CAESAR QSAR model for mutagenicity implemented in Vega is an integrated model arranged cascading
two models, a trained Support Vector Machine (SVM) classifier, and an additional for false negatives (FNs)
removal based on Structural Alerts (SAs) matching. It assesses the reliability of the mutagenicity prediction
according to a global applicability domain index, which ranges from 0 (not reliable) to 1 (fully reliable)
taking into account many parameters, e.g. descriptor ranges, chemical similarity index, fragments similarity,
etc… An ADI value greater than 0.9 means that the predicted substance is into the applicability domain of
the model; ADI value lower than 0.7 means that the predicted substance is out of the applicability domain of
the model, while an ADI value between 0.7 and 0.9, means that the predicted substance could be out of the
Applicability Domain of the model.
Vega Prediction call | Vega prediction reliability | Reliability assessment |
POSITIVE | AD Index = 0.66 | NOT RELIABLE |
Vega predicted the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl
ester as positive but the prediction is not reliable, being the ADI equal to 0.66, since only moderately similar
compounds with known experimental value in the training set have been found and some of the analogues
have experimental values that disagree with the predicted value (i.e., they have negative experimental
results). The five compounds most similar to 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-
oxoethyl)amino]sulfonyl]-, methyl ester are:
CAS: 59804-37-4 Result: negative Similarity: 0.77 |
CAS: 92 -55 -7 Result: positive Similarity: 0.75 |
CAS: 57-66-9 Result: negative Similarity: 0.74 |
CAS: 23256-30-6 Result: positive Similarity: 0.73 |
CAS: 68162-37-8 Result: positive Similarity: 0.72 |
Toxtree predicts the positive or negative mutagenicity according to decision rules based on the identification
of Structural Alerts (SA) for mutagenicity, i.e. molecular functional groups or substructures known to be
linked to the mutagenicity 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 reliability of Toxtree
mutagenicity prediction was evaluated by the Applicability Domain Index (ADI) implemented in VEGA
platform (ADI > 0.9: into the domain; 0.9 > ADI ≥ 0.7: could be out of the domain; ADI < 0.7: out of the
domain). Toxtree did not identify any structural alert in the target 2-Thiophenecarboxylic acid, 3-[[(2-
methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester leading to the conclusion that 2-Thiophenecarboxylic
acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is negative for genotoxic activity. However,
the prediction is not reliable being the ADI (global Applicability Domain Index) equal to 0.43. In fact, the
following issues were addressed: only moderately similar compounds with known experimental value in the
training set have been found and these molecules have experimental values that disagree with the predicted
value and a prominent number of atom centered fragments of the compound have not been found in the
compounds of the training set or are rare fragments. The five training compounds mostly similar to 2-
Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester are:
CAS: 92-55-7 Result: positive Similarity: 0.75 |
CAS: 57-66-9 Result: negative Similarity: 0.74 |
CAS: 5036-03-3 Result: positive Similarity: 0.72 |
CAS: 58-93-15 Result: negative Similarity: 0.72 |
CAS: 54-31-9 Result: negative Similarity: 0.71 |
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative Borderline reliability
Based on ACD/Percepta prediction, it was concluded that the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is NEGATIVE for microbial in vitro Salmonella, and the prediction is of borderline reliability. - Executive summary:
Gene mutation of the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester was estimated by using four predictors: Leadscope, ACD/Percepta, Vega and Toxtree decision rule system. The four 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. Thus, in the case of 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester, based on ACD/Percepta prediction, it was concluded that the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester is NEGATIVE for microbial in vitro Salmonella, and the prediction is of borderline reliability.
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