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Environmental fate & pathways

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:
2015
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:
2013
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:
2013
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:
2018

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
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

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