Registration Dossier

Environmental fate & pathways

Biodegradation in water: screening tests

Administrative data

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method; substance is within applicability domain of the model (based on molecular weight).

Data source

Referenceopen allclose all

Reference Type:
other: EPI Suite calculation
Title:
Unnamed
Year:
2014
Reference Type:
other: Estimation software
Title:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Author:
US EPA
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Principles of method if other than guideline:
Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
The evaluation of the biodegration potential of Reaction products of 3-methylbutanal and 3-methylbut-3-en-1-ol is based on the both main components (CAS given above).

Results and discussion

% Degradationopen allclose all
Remarks on result:
other: Ready biodegradability prediction: Substance is not readily biodegradable.
Remarks on result:
other: Biowin1: Does Not Biodegrade Fast; Biowin2: Does Not Biodegrade; Fast Biowin3: Weeks; Biowin4: Days-Weeks; Biowin5: Does Not Biodegrade Fast; Biowin6: Does Not Biodegrade Fast; Biowin7: Does Not Biodegrade Fast.

Any other information on results incl. tables

BIOWIN v4.10 Results

Biowin1 (Linear Model Prediction) :Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction):Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe):Weeks
Biowin4 (PrimaryBiodegradation Timeframe):Days-Weeks
Biowin5 (MITI Linear Model Prediction) :Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction):Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction):Does Not Biodegrade Fast
Ready Biodegradability Prediction:NO
 

TYPE

NUM

Biowin1 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

-0.3474

-0.3474

MolWt

*

Molecular Weight Parameter

 

- 0.0734

Const

*

Equation Constant

 

0.7475

RESULT

 

Biowin1 (Linear Biodeg Probability)

0.3267

 

 

TYPE

NUM

Biowin2 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

-3.4294

-3.4294

MolWt

*

Molecular Weight Parameter

 

-2.1904

RESULT

 

Biowin2 (Non-Linear Biodeg Probability)

0.0684

 

 

TYPE

NUM

Biowin3 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

-0.0087

-0.0087

MolWt

*

Molecular Weight Parameter

 

-0.3409

Const

*

Equation Constant

 

3.1992

RESULT

 

Biowin3 (Survey Model - Ultimate Biodeg)

2.8496

 

 

TYPE

 NUM

 Biowin4 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

-0.0097

-0.0097

 MolWt

*

Molecular Weight Parameter

 

-0.2226

 Const

*

Equation Constant

 

3.8477

RESULT

 

Biowin4 (Survey Model - Primary Biodeg)

3.6154

 

 

TYPE

 NUM

 Biowin5 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

0.0015

0.0015

 Frag

3

Methyl[-CH3]

0.0004

0.0012

 Frag

1

-CH2-[linear]

0.0494

0.0494

 Frag

1

-CH-[linear]

 -0.0507

-0.0507

 Frag

2

-CH2-[cyclic]

0.0197

0.0395

 Frag

1

-CH -[cyclic]

0.0124

0.0124

 Frag

1

-C=CH[alkenyl hydrogen]

0.0062

0.0062

 MolWt

*

Molecular Weight Parameter

 

-0.4589

 Const

*

Equation Constant

 

0.7121

RESULT

 

Biowin5 (MITI Linear Biodeg Probability)

0.3128

 

 

TYPE

 NUM

 Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic ether[C-O-C]

 -0.1071

-0.1071

 Frag

3

Methyl[-CH3]

0.0194

0.0583

 Frag

1

-CH2-[linear]

0.4295

0.4295

 Frag

1

-CH-[linear]

 -0.0998

-0.0998

 Frag

2

-CH2-[cyclic]

0.2365

0.4730

 Frag

1

-CH -[cyclic]

 -0.1295

-0.1295

 Frag

1

-C=CH[alkenyl hydrogen]

0.0285

0.0285

 MolWt

*

Molecular Weight Parameter

 

-4.4531

RESULT

 

Biowin6 (MITI Non-Linear Biodeg Probability)

0.2185

 

 

Applicant's summary and conclusion

Interpretation of results:
other: not readily biodegradable
Executive summary:

QPRF: BIOWIN v4.10

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

Biodegradability

Dependent variable

Biodegradability

3.2

Algorithm

(OECD Principle 2)

Model or submodel name

BIOWIN

Model version

v. 4.10

Reference to QMRF

QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction

Predicted value (model result)

See “Results and discussion”

Input for prediction

- Chemical structure via CAS number or SMILES

Descriptor values

- Structure fragments

- Molecular weight

3.3

Applicability domain

(OECD principle 3)

Domains (Appendix D, On-Line BIOWIN User’s Guide):

1) Molecular weight

See below (Assessment of estimation domain)

2) Fragments:

See below (Assessment of estimation domain)

3.4

The uncertainty of the prediction

(OECD principle 4)

Parameter

BIOWIN model

1

2

3

4

5

6

Total correct

264 / 295

275 / 295

167 / 200

165 / 200

485 / 589

488 / 589

% correct, total

89.5

93.2

83.5

82.5

82.3

82.9

% correct, fast

97.3 (181 / 186)

97.3 (181 / 186)

93.5 (101 / 108)

84.9 (101 / 119)

79.1 (201 / 254)

80.3 (204 / 254)

3.5

The chemical mechanisms according to the model underpinning the predicted result

(OECD principle 5)

The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.

References

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