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Environmental fate & pathways

Biodegradation in water: screening tests

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Administrative data

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: estimated based on QSAR
Justification for type of information:
QSAR prediction
Cross-reference
Reason / purpose:
reference to same study

Data source

Reference
Reference Type:
other: estimation by QSAR
Title:
Unnamed
Year:
2014

Materials and methods

Principles of method if other than guideline:
BIOWIN: Estimates aerobic and anaerobic biodegradability of organic chemicals using 7 different models. Two of these are the original Biodegradation Probability Program (BPP™). The seventh and newest model estimates anaerobic biodegradation potential.
GLP compliance:
no
Remarks:
other quality assurance

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

% Degradation
Remarks on result:
not measured/tested
Remarks:
based on QSAR

Any other information on results incl. tables

 

Biowin

Result

Interpretation

       1

-2.1425

Does not biodegrade fast

2

0.0000

Does not biodegrade fast

3

1.0998

Recalcitrant

4

3.1860

Weeks

5

0.1964

Not readily biodegradable

6

0.0007

Not readily biodegradable

7

-3.7297

Does not biodegrade fast

 

 


 

Type

Num

Biowin Fragment description

Frag

3

Ester  [-C(=O)-O-C]                     

Frag

1

Amide  [-C(=O)-N or -C(=S)-N]          

Frag

1

Carbon with 4 single bonds & no hydrogens

Frag

1

Aromatic ether [-O-aromatic carbon]

Frag

9

Aliphatic ether [C-O-C]

Frag

1

Ketone  [-C-C(=O)-C-]

 

Applicant's summary and conclusion

Validity criteria fulfilled:
yes
Interpretation of results:
other: not readily biodegradable
Conclusions:
The substance is not biodegradable according to BIOWIN.
Executive summary:

QPRF:BIOWIN v4.10(11 09 2014)

 

1.

Substance

See “Test material identity”

2.

General information

 

2.1

Date of QPRF

See “Data Source (Reference)”

2.2

QPRF author and contact details

See “Data Source (Reference)”

3.

Prediction

3.1

Endpoint
(OECD Principle 1)

Endpoint

Biodegradation

3.2

Algorithm
(OECD Principle 2)

Model or submodel name

BIOWIN

Model version

v. 4.10

Predicted value (model result)

See “Results and discussion”

 

 

 

Input for prediction

- Chemical structure via SMILES code

Descriptor values

- MITI Linear Model Prediction

- Correction factors

3.3

Applicability domain
(OECD principle 3)

Domains:

1) Molecular weight
(range of test data set: 30.02 to 959.2 g/mol; On-Line BIOWIN User’s Guide, Ch. 7 Domain)

Substance within range (948.05 g/mol)

2) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line BIOWIN User’s Guide)

Aliphatic ether is present in higher number than in the training set.Not fulfilled.

However, the results are considered reliable.

3.4

The uncertainty of the prediction
(OECD principle 4)

Biowin 1

Statistical accuracy for training dataset:

n = 295, R2= 0.895

Biowin 2

Statistical accuracy for training dataset:

n = 295, R2= 0.932

Biowin 3

Statistical accuracy for training dataset:

n = 200, R2= 0.72

Biowin 4

Statistical accuracy for training dataset:

n = 200, R2= 0.71

Biowin 5

Statistical accuracy for training dataset:

n = 589, R2= 0.823

Biowin 6

Statistical accuracy for training dataset:

n = 589, R2= 0.829

Biowin 7

Statistical accuracy for training dataset:

n = 169, R2= 0.899

 

3.5

The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)

Biowin 1 and 2: A journal article describing the development and methodology has been published (Howard et al., 1992).

Biowin 3 and 4: These two models estimate the time required for "complete" ultimate and primary biodegradation

Biowin 5 and 6 are a predictive model for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test: i.e. OECD 301C. A journal article giving a complete description of the MITI biodegradation models has been published (Tunkel et al. 2000).

Biowin7 estimates the probability of fast biodegradation under methanogenic anaerobic conditions; specifically, under the conditions of the "serum bottle" anaerobic biodegradation screening test.

More information is included in the online BIOWIN’s user guide.

 

 

References

- US EPA (2012). On-Line BIOWIN User’s Guide.

 

 

Assessment of estimation domain (molecular weight, fragments, correction factors):

 

Appendix D. Fragment Coefficients for biodegradation model

Correction

Factor

Descriptor

Occurrence: max per structure

No. of instances
of each bond
found for the
current substance 

Biowin 1-2/Biowin 3-4/Biowin 5-6/Biowin 7

Ester  [-C(=O)-O-C]                     

3/4/3/3

3

Amide  [-C(=O)-N or -C(=S)-N]          

1/1/2/1

1

Carbon with 4 single bonds & no hydrogens

2/3/9/3

1

Aromatic ether [-O-aromatic carbon]

2/1/2/2

1

Aliphatic ether [C-O-C]

2/5/3/2

9

Ketone  [-C-C(=O)-C-]

2/4/2/1

1