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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
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
Reference:
Composition 0
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11)
Test material information:
Composition 1
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
readily biodegradable based on QSAR/QSPR prediction
Details on results:
Biowin1 (Linear Model Prediction): Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Ready Biodegradability Prediction: YES

SMILES : O=C(C(=CC1)CCCCCC)C1

CHEM : 2-Cyclopenten-1-one, 2-hexyl-

MOL FOR: C11 H18 O1

MOL WT : 166.27

 

TYPE

NUM

Biowin1 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Linear C4 terminal chain [CCC-CH3]

0.1084

0.1084

Frag

1

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

0.0068

0.0068

MolWt

*

Molecular Weight Parameter

 

-0.0792

Const

*

Equation Constant

 

0.7475

Results

 

Biowin1 (Linear Biodeg Probability)

 

0.7837

 

TYPE

NUM

Biowin2 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Linear C4 terminal chain [CCC-CH3]

0.18437

1.8437

Frag

1

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

-0.4530

-0.4530

MolWt

*

Molecular Weight Parameter

 

-2.3610

Results

 

Biowin2 (Non-Linear Biodeg Probability)

 

0.8848

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

 

TYPE

NUM

Biowin3 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Linear C4 terminal chain [CCC-CH3]

0.2983

0.2983

Frag

1

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

-0.0225

-0.0225

MolWt

*

Molecular Weight Parameter

 

-0.3674

Const

*

Equation Constant

 

3.1992

Results

 

Biowin3 (Survey Model - Ultimate Biodeg)

 

3.1076

 

TYPE

NUM

Biowin4 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Linear C4 terminal chain [CCC-CH3]

0.2691

0.2691

Frag

1

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

-0.0222

-0.0222

MolWt

*

Molecular Weight Parameter

 

-0.2399

Const

*

Equation Constant

 

3.8477

Results

 

Biowin4 (Survey Model - Primary Biodeg)

 

3.8547

Result Classification (Primary & Ultimate): 5.00 -> hours; 4.00 -> days; 3.00 -> weeks; 2.00 -> months; 1.00 -> longer

 

TYPE

NUM

Biowin5 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

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

0.1177

0.1177

Frag

1

Methyl [-CH3]

0.0004

0.0004

Frag

5

-CH2- [linear]

0.0494

0.2471

Frag

2

-CH2- [cyclic]

0.0197

0.0395

Frag

1

-C=CH [alkenyl hydrogen]

0.0062

0.0062

MolWt

*

Molecular Weight Parameter

 

-0.4946

Const

*

Equation Constant

 

0.7121

Results

 

Biowin5 (MITI Linear Biodeg Probability)

 

0.6284

 

TYPE

NUM

Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

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

0.8334

0.8334

Frag

1

Methyl [-CH3]

0.0194

0.0194

Frag

5

-CH2- [linear]

0.4295

2.1475

Frag

2

-CH2- [cyclic]

0.2365

0.4730

Frag

1

-C=CH [alkenyl hydrogen]

0.0285

0.0285

MolWt

*

Molecular Weight Parameter

 

-4.7999

Results

 

Biowin6 (MITI Non-Linear Biodeg Probability)

 

0.7734

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable

 

Ready Biodegradability Prediction: (YES or NO)

Criteria for the YES or NO prediction: 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 application of Bayesian analysis to ready biodegradation data (see Help). Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.

Description of key information

The test item is considered to be readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable
Type of water:
freshwater

Additional information