Registration Dossier
Registration Dossier
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EC number: 821-826-5 | CAS number: 1472650-01-3
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method. The substance is into the Applicability Domain of the model according to the AD index.
Data source
Referenceopen allclose all
- Reference Type:
- other: User guide implemented in the QSAR tool.
- Title:
- VEGA - Guide to Ready Biodegradability Model version 1.0.9
- Author:
- VEGA User Guide
- Year:
- 2 015
- Bibliographic source:
- User guide implemented in the QSAR tool
- Reference Type:
- publication
- Title:
- In silico models for predicting ready biodegradability under REACH: A comparative study.
- Author:
- Pizzo, F., Lombardo, A., Manganaro, A., Benfenati, E
- Year:
- 2 013
- Bibliographic source:
- Science of the Total Environment (2013), 463-464.
- Reference Type:
- publication
- Title:
- Automatic knowledge extraction from chemicalstructures: the case of mutagenicity prediction.
- Author:
- Ferrari, T., Cattaneo, D., Gini, G., Golbamaki Bakhtyari, N., Manganaro, A., Benfenati, E.
- Year:
- 2 013
- Bibliographic source:
- SAR and QSAR in Environmental Research (2013). http://dx.doi.org/10.1080/1062936X.2013.773376.
- Reference Type:
- other: Estimation of biodegradation
- Title:
- Unnamed
- Year:
- 2 018
Materials and methods
- Principles of method if other than guideline:
- The model is based on the OECD TG 301C - modified MITI -I test data and provides a qualitative evaluation (binary classification) of ready biodegradability properties. It has been developed using Sarpy software, by Istituto di Ricerche Farmacologiche Mario Negri and Politecnico di Milano.
The applicability domain of predictions is assessed using an Applicability Domain Index (ADI) that has values from 0 (worst case) to 1 (best case). The ADI is calculated by grouping several other indices, each one taking into account a particular issue of the applicability domain. Most of the indices are based on the calculation of the most similar compounds found in the training and test set of the model, calculated by a similarity index that consider molecule's fingerprint and structural aspects (count of atoms, rings and relevant fragments). - GLP compliance:
- no
Test material
- Reference substance name:
- 2-(methoxymethyl)-3-methyl-aniline
- EC Number:
- 821-826-5
- Cas Number:
- 1472650-01-3
- Molecular formula:
- C9 H13 N O
- IUPAC Name:
- 2-(methoxymethyl)-3-methyl-aniline
- Test material form:
- liquid
Constituent 1
Results and discussion
% Degradation
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- other: Result: The substance is possible non readily biodegradable. It is intothe Applicability Domain of the model according to the AD index.
Any other information on results incl. tables
Model output:
Experimental value: -
Predicted RB activity: Possible NON Readily Biodegradable
No. alerts for non RB: 0
No. alerts for possible non RB: 1
No. alerts for RB: 0
No. alerts for possible RB: 0
Structural alerts: Possible non RB alert no. 5 (3-methylaniline)
Reliability: the predicted compound is into the Applicability Domain of the model
Remarks:
none
Applicant's summary and conclusion
- Interpretation of results:
- not readily biodegradable
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