Registration Dossier

Environmental fate & pathways

Biodegradation in water: screening tests

Currently viewing:

Administrative data

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
May 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Estimated using method recommended by REACH Guidance e.g. EPI v3.20.
Justification for type of information:
1. SOFTWARE
Episuite v3.20
2. MODEL (incl. version number)
Biowin v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES CODE: O=C(OC(=O)c1c(c(c(c2Br)Br)Br)Br)c12
CAS No: 632-79-1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The BIOWIN model is regarded as an industry standard QSAR for the assessment of ready biodegradability and is published by a national regualtory authority.
- Defined endpoint: Ready Biodegradability
- Unambiguous algorithm:
Ready Biodegradability Prediction: (YES or NO)
The criteria for the YES or NO prediction are as follows: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable).
This method is based on the application of Bayesian analysis to ready biodegradation data for US Premanufacture Notification (PMN) chemicals, derived collectively from all six OECD301 test methods plus OECD310. The approach is fully described in Boethling et al. (2004).
The linear and nonlinear MITI models (Biowin5 and 6) also predict ready biodegradability, but for degradation in the OECD301C test only, and based exclusively on data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database (http://www.cerij.or.jp/ceri_en/otoiawase/otoiawase_menu.html).
For further details please refer to the user manual included with the software.

- Defined domain of applicability:
Several models exist within the BioWin software. Domains of applicability specific to each model can be referenced in full from the user manual accessible within the software.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Several models exist within the BioWin software; each is considered to have an accuracy rating of at least 70%.

5. APPLICABILITY DOMAIN
The structure of the substance falls within the structural domain of the software fragment models in that the structure of the substance can be wholly defined as a series of fragments within the models.
6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purposes of hazard and risk assessment and also classification and labelling. There is a high degree of confidence in the applicability and accuracy of the model and the result of the prediction indicates a “worst case” result for this end point meaning that assessments of the properties of the substance will follow the precautionary principle.

Data source

Reference
Reference Type:
other: software program
Title:
BIOWIN v4.10 Module of EPI v3.20
Author:
Anonymous
Year:
2007
Bibliographic source:
U.S. Environmental Protection Agency, Washington, DC, U.S.A.

Materials and methods

Principles of method if other than guideline:
Prediction of ready biodegradation by BIOWIN v4.10, a module in EPI v3.20. Model uses molecular fragments to predict biodegradation potential. Prediction based on chemical structure.
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Oxygen conditions:
other: not applicable
Inoculum or test system:
other: not applicable
Duration of test (contact time):
28 d

Results and discussion

% Degradation
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Details on results:
see below

Any other information on results incl. tables

see below

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Interpretation of results:
other: Prediction: does not biodegrade readily
Conclusions:
TBPA is not expected to be readily biodegradable. This prediction is consistent with the lack of evidence for biodegradation seen in a soil study. TBPA is expected to undergo rapid hydrolysis to TBPA-acid, which is not expected to be readily biodegradable..
Executive summary:

TBPA is not expected to be readily biodegradable. This prediction is consistent with the lack of evidence for biodegradation seen in a soil study. TBPA is expected to undergo eventual hydrolysis to TBPA-acid, which is not expected to be readily biodegradable.