Registration Dossier
Registration Dossier
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EC number: 700-204-6 | CAS number: 1174627-68-9
Biodegradation in soil
Administrative data
- Endpoint:
- biodegradation in soil: simulation testing
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2021
- 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
ISIDA Predictor. University of Strasbourg, 2020.
2. MODEL (incl. version number)
ISIDA Consensus – Persistence in Soil medium classification model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See test material section and QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF attached.
5. APPLICABILITY DOMAIN
See QPRF attached.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see QMRF).
- The model estimates the biodegradation (see also QPRF).
- See QPRF for reliability assessment.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
- Principles of method if other than guideline:
- Detailed information on the model can be found in
- F. Lunghini, G. Marcou, P. Azam, M.H. Enrici, E. Van Miert and A. Varnek, Publicly available QSPR models for environmental media persistence, SAR QSAR Env. Res., 31 (7) (2020), pp. 493-510
- G. Marcou, D. Horvath, F. Bonachera, and A. Varnek, Laboratoire De Chemoinformatique UMR 7140 CNRS, University of Strasbourg, Strasbourg, FR, 2019. Available at http://infochim.u-strasbg.fr/
- G. Marcou, D. Horvath, V. Solov’Ev, A. Arrault, P. Vayer, and A. Varnek, Interpretability of SAR/QSAR models of any complexity by atomic contributions, Mol. Inf. 31 (2012), pp. 639–642. doi:10.1002/minf.201100136
This model uses fragments as molecular descriptors and multiple algorithms to derive a consensus estimation.
see field 'Justification for type of information'
Test material
- Test material form:
- liquid
- Specific details on test material used for the study:
- CAS 700-204-6
Results and discussion
Half-life / dissipation time of parent compound
- DT50:
- 7 d
Any other information on results incl. tables
Prediction is considered to be of Optimal reliability: the query compound is inside the AD of 13/15 individual models and the convergence of predictions (repartition of votes) is 100.00%.
Applicant's summary and conclusion
- Conclusions:
- The molecule is predicted as non persistent (nP).
Prediction is considered to be of Optimal reliability. - Executive summary:
The software predicted methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate as non Persistent in soil
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