Iron(1+), chloro[dimethyl 9,9-dihydroxy-3-methyl-2,4-di(2-pyridinyl-kN)-7-[(2-pyridinyl-kN)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate-kN3,kN7]-, chloride

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

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
BIOWIN v 4.10
2. MODEL (incl. version number)
BIOWIN v4.10 (EPI Suite v4.0)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COC(=O)C12C[N]34CC5=CC=CC=[N]5[Fe]335(Cl)[N]6=CC=CC=C6C1[N]3(C)C(C1=[N]5C=CC=C1)C(C4)(C(=O)OC)C2(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]
- Defined endpoint:
Environmental fate parameters
Persistence : biodegradation
ready/ not ready biodegradability
biodegradation time frame (primary, ultimate degradation)
- Unambiguous algorithm: prediction based on chemical fragments.
- Defined domain of applicability: Biowin 5 and 6 describe the best the molecule, see attached document for details on applicability domain

5. APPLICABILITY DOMAIN
See in the attached document

6. ADEQUACY OF THE RESULT
The result is considered adequate for the purpose of a registration under REACH. See attached document for details

Data source

Reference

Reference Type:

other: QSAR

Title:

BIOWIN v4.10 (EPI Suite v4.0)

Year:

2010

Bibliographic source:

US Environmental Protection Agency

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Boethling, R.S., Lynch. D.G., Thom, G.C. 2003. Predicting Ready Biodegradability of Premanufacture Notice Chemicals. Environ. Toxicol. Chem. 22:837-844

Test material

Test material information

Constituent 1

Reference substance name:

1,5-dimethyl 3-methyl-9-oxo-2,4-bis(pyridin-2-yl)-7-[(pyridin-2-yl)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate dichloroiron hydrate

EC Number:

610-388-9

Cas Number:

478945-46-9

Molecular formula:

C28H31N5O6FeCl2

IUPAC Name:

1,5-dimethyl 3-methyl-9-oxo-2,4-bis(pyridin-2-yl)-7-[(pyridin-2-yl)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate dichloroiron hydrate

Test material form:

solid: particulate/powder

Specific details on test material used for the study:

SMILES: COC(=O)C12C[N]34CC5=CC=CC=[N]5[Fe]335(Cl)[N]6=CC=CC=C6C1[N]3(C)C(C1=[N]5C=CC=C1)C(C4)(C(=O)OC)C2(O)O.
[Cl-] was deleted otherwise, the model considers the molecule as a mixture.

Results and discussion

% Degradation

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Remarks:

Prediction for the test material falls within the different criteria of the applicability domain.

Interpretation of results:

not readily biodegradable

Conclusions:

Biowin 4.10 predicts the test material to be not readily biodegradable.

Executive summary:

Biowin 4.10 was used to predict the ready biodegradation potential of the test material.

Biowin 5 and 6 submodels described the best the molecule. The different criteria of the applicability domain were checked and the prediction was found to be reliable since the predictions from all the submodels were consistent. The test material is predicted to be not readily biodegradable.