Registration Dossier

Environmental fate & pathways

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
- Calculation based on BIOWIN v4.10, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
- BIOWIN v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Smiles:O=C(O)CC(O)C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- see "Any other information on materials and methods incl tables"
5. APPLICABILITY DOMAIN
- Descriptor domain:
The substance has a molecular weight of 134.09 and is therefore in the molecular weight range of the compounds in the training set.
- Structural and mechanistic domains:
The number of each fragment found in the substance does not exceed the maximum number of this fragment that occurs in any individual compound of the training set.
6. ADEQUACY OF THE RESULT
The substance fits in the applicability domain of the model. The prediction is valid and can be used for classification and risk assessment.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Principles of method if other than guideline:
Calculation based on BIOWIN v4.10, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid

Study design

Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge (adaptation not specified)

Results and discussion

% Degradation
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
readily biodegradable based on QSAR/QSPR prediction
Details on results:
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".

Any other information on results incl. tables

Table 1. Ready biodegradability prediction using BIOWIN v4.1

Biowin1 (Linear Model Prediction) 0.9878 biodegrades fast
Biowin2 (Non-Linear Model Prediction): 0.9709 biodegrades fast
Biowin3 (Ultimate Biodegradation Timeframe): 3.7920 days
Biowin4 (Primary Biodegradation Timeframe): 4.5549

hours-days

Biowin5 (MITI Linear Model Prediction) :

0.8354

readily degradable

Biowin6 (MITI Non-Linear Model Prediction):

0.9053

 readily degradable

Biowin7 (Anaerobic Model Prediction):

1.2025

biodegrades fast

Ready Biodegradability Prediction:

 

yes

The substance fits in the applicability domain of the model as:

- the molecular weight of the test substance (134.09 g/mol) is within molecular weight range of the training set compounds

-the test substance has not more instances of a given fragment than the maximum for all training set compounds

The prediction is further supported by experimental results for DL-malic acid which was determined to be readily biodegradable by the outcome of a Modified MITI Test conducted according to OECD TG 301 C (see J-CHECK database developed by the Japanese authorities of the law, Ministry of Health, Labour and Welfare, Ministry of Economy, Trade and Industry, and Ministry of the Environment).

Therefore, the prediction is considered valid and reliable and can be used for classification and risk assessment.

Applicant's summary and conclusion

Interpretation of results:
readily biodegradable
Conclusions:
The outcome of the seven models used in the BIOWIN program results in the conclusion that the substance is readily degradable.