2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation

Remarks:

other: in silico predictions

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:

Estimated by employing Toxtree decision rule system.

GLP compliance:

no

Test material

Test material information

Constituent 1

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

Results and discussion

Any other information on results incl. tables

Toxtree predicts the skin sensitization according to decision rules based on the identification of Structural Alerts (SA) for skin sensitization as defined by Enoch SJ et al. (Enoch SJ, Madden JC, Cronin MT, Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach, SAR QSAR Environ Res. 2008; 19(5-6):555-78). As one or more SAs embedded in a molecular structure are recognised, the system flags the potential skin sensitization activity of the chemical. The methodology used to capture this information is based on series of SMARTS (Smiles ARbitary Target Specification) patterns (www.daylight.com) defining the rules. Thus, chemicals which contain a given reactive fragment are then assigned to the reactivity domain that the fragment belongs to. It is important to realize that a chemical may be assigned to one of the electrophilic reactivity domains even if it is a non-sensitizer. The SMARTS rules aim to identify potential electrophilic fragments and therefore identify a potential hazard associated with a compound. However, the best approach is to firstly classify the chemicals into potential reactivity domains and then perform further analysis within the domains in order to be able to predict skin sensitization. Toxtree predicted the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester as not skin sensitizers, since no structural alert was identified. A detailed assessment of the reliability of the prediction is not provided.

Applicant's summary and conclusion

Interpretation of results:

not sensitising

Remarks:

Migrated information Criteria used for interpretation of results: expert judgment

Conclusions:

Toxtree predicted the target 2-Thiophenecarboxylic acid, 3-[[(2-methoxy-2-oxoethyl)amino]sulfonyl]-, methyl ester as not skin sensitizers, since no structural alert was identified.