Reaction mass of potassium;sodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetate;copper and potassium;sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;copper

Genetic toxicity: in vitro

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

Test material information

Constituent 1

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.