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Toxicological information

Genetic toxicity: in vitro

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Administrative data

Endpoint:
in vitro gene mutation study in bacteria
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
1. SOFTWARE
VEGA v1.4.4

2. MODEL (incl. version number)
Mutagenicity (Ames test) model (CONSENSUS) 1.0.2.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
DTPA = C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)OC(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
See attached QMRF

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
See attached QMRF

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
An in-vitro gene mutation study in bacteria is required for REACH dossiers in the 1-10 tonnage band. This QSAR provides a prediciton for this endpoint.

Data source

Reference
Reference Type:
publication
Title:
An open source multistep model to predict mutagenicity from statistical analysis and relevant structural alerts
Author:
Thomas Ferrari
Giuseppina Gini
Year:
2010
Bibliographic source:
Chemistry Central Journal20104(Suppl 1):S2

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6

Test material

Constituent 1
Chemical structure
Reference substance name:
N-carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid)
EC Number:
200-652-8
EC Name:
N-carboxymethyliminobis(ethylenenitrilo)tetra(acetic acid)
Cas Number:
67-43-6
Molecular formula:
C14H23N3O10
IUPAC Name:
N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine
Specific details on test material used for the study:
SMILES: C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

Results and discussion

Remarks on result:
no mutagenic potential (based on QSAR/QSPR prediction)

Applicant's summary and conclusion

Conclusions:
Based on the CAESAR model for Mutagenicity (Ames test) v2.1.13, DTPA is non-mutagenic.

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