Registration Dossier

Environmental fate & pathways

Biodegradation in water and sediment: simulation tests

Currently viewing:

Administrative data

Endpoint:
biodegradation in water and sediment: simulation testing, other
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
The substance is not fully compliant with the applicability domain of the model. However, this calculation is used as supporting information and is considered acceptable for this purpose. It is adequately documented and justified. For more detail see field `overall remarks, attachments´.
Justification for type of information:
1. SOFTWARE
Vega version 1.1.4

2. MODEL (incl. version number)
Persistence in water Model version 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Data source

Reference
Title:
Vega v1.1.4
Year:
2017
Bibliographic source:
Persistence in sediment model version 1.0.0

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Vega v1.1.4
- Model(s) used: Persistence in water Model version 1.0.0

Full reference and details of the used formulas can be found in:
A. Manganaro, F. Pizzo, A. Lombardo, A. Pogliaghi, E. Benfenati, “Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm”, Chemosphere (2015), accepted paper.
Gouin, T., Cousins, I., Mackay, D., “Comparison of two methods for obtaining degradation halflives”, Chemosphere 56, 2004, 531-535, Gramatica, P., Papa, E., “Screening and ranking of POPs for Global Half-Life: QSAR approaches for prioritization based on molecular structure”, Environ. Sci. Technol. 41, 2007, 2833-9
Linders J.B.H.J., Jansma J.W., Mensink B.J.W.G., Otermann K., “Pesticedes: Beneaction or Pandora’s box? A synopsis of the environmental aspects or 351 pesticides.” RIVM Report 679101014, 1994

- Model description: see field 'Justification for non-standard information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

Test material

Constituent 1
Chemical structure
Reference substance name:
Butanone oxime
EC Number:
202-496-6
EC Name:
Butanone oxime
Cas Number:
96-29-7
Molecular formula:
C4H9NO
IUPAC Name:
butan-2-one oxime
Radiolabelling:
no

Results and discussion

% Degradation
Remarks on result:
other: Prediction is "not persistent - nP".
Transformation products:
not specified

Any other information on results incl. tables

For detailed information on the results please refer to the attached report.

Applicant's summary and conclusion

Validity criteria
Validity criteria fulfilled:
not applicable