3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2021

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

The model has been trained on experimental data fulfilling regulatory requirements. In particular, the experimental mutagenic activity derives from the Ames assay [4,5]. Experimental negative results were included in the training set of the model only if results were available for all the strains requested by the OECD TG 471 (OECD, 1997) with and without metabolic activation and conducted according to Good Laboratory Practice (GLP).

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2021

Report date:

2021

Materials and methods

Principles of method if other than guideline:

a. Model or submodel name: Knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds implemented in KNIME Analytical Platform (https://www.knime.com/knime-analytics-platform)
b. Model Version: 2016
c. Reference to QMRF: [2]
d. Predicted value (model result): suspected mutagen (2 generated amines; 1 mutagenic amine; 1 non-mutagenic)
e. Predicted value (comments): Disperse Orange 044 is an azo dye that generate two aromatic amine after azo-bond cleavage. One generated amines is predicted as mutagen, the other non-mutagenic, leading to a final suspected mutagenic
f. Input for prediction neutralised SMILES as in 1.5. The Ames test is performed in buffer. Regarding the use of in silico models, the substances used in the laboratory tests, as in the training set, which are originally neutral or as salt, are transformed into the salt of buffer during the experiment, and again are expected to general equivalent results. For this reason, the neutralization done on the structure for modelling purposes is legitimate.

Test material

Test material information

Constituent 1

Reference substance name:

3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]

EC Number:

223-765-4

EC Name:

3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]

Cas Number:

4058-30-4

Molecular formula:

C18H15ClN6O2

IUPAC Name:

3,3'-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]imino]bis[propiononitrile]

Results and discussion

Remarks on result:

ambiguous mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:

The substance is predicted to be suspected mutagenic.