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

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

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

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