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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:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Qualifier:
no guideline followed
Principles of method if other than guideline:
Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11)
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Details on results:
Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Months
Biowin4 (Primary Biodegradation Timeframe): Weeks
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

SMILES : CC(=O)C=C(C)C21CC3(C)CCC1C3(C)CCC2

CHEM :

MOL FOR: C17 H26 O1

MOL WT : 246.40

 

TYPE

NUM

Biowin1 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

-0.1839

-0.5518

Frag

1

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

0.0068

0.0068

MolWt

*

Molecular Weight Parameter

 

-0.1173

Const

*

Equation Constant

 

0.7475

Results

 

Biowin1 (Linear Biodeg Probability)

 

0.0853

 

TYPE

NUM

Biowin2 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

-1.7232

-5.1696

Frag

1

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

-0.4530

-0.4530

MolWt

*

Molecular Weight Parameter

 

-3.4988

Results

 

Biowin2 (Non-Linear Biodeg Probability)

 

0.0022

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

3

Carbon with 4 single bonds & no hydrogens

-0.2121

-0.6364

Frag

1

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

-0.0225

-0.0225

MolWt

*

Molecular Weight Parameter

 

-0.5445

Const

*

Equation Constant

 

3.1992

Results

 

Biowin3 (Survey Model - Ultimate Biodeg)

 

1.9958

 

TYPE

NUM

Biowin4 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

-0.1534

-0.4603

Frag

1

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

-0.0222

-0.0222

MolWt

*

Molecular Weight Parameter

 

-0.3555

Const

*

Equation Constant

 

3.8477

Results

 

Biowin4 (Survey Model - Primary Biodeg)

 

3.0097

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks

(Primary & Ultimate) 2.00 -> months 1.00 -> longer

 

TYPE

NUM

Biowin5 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

0.0676

0.2029

Frag

1

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

0.1177

0.1177

Frag

4

Methyl [-CH3]

0.0004

0.0016

Frag

6

-CH2- [cyclic]

0.0197

0.1184

Frag

1

-CH - [cyclic]

0.0124

0.0124

Frag

1

-C=CH [alkenyl hydrogen]

0.0062

0.0062

MolWt

*

Molecular Weight Parameter

 

-0.7.330

Const

*

Equation Constant

 

0.7121

Results

 

Biowin5 (MITI Linear Biodeg Probability)

 

0.4383

 

TYPE

NUM

Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

0.3990

1.1970

Frag

1

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

0.8334

0.8344

Frag

4

Methyl [-CH3]

0.0194

0.0777

Frag

6

-CH2- [cyclic]

0.2365

1.4191

Frag

1

-CH - [cyclic]

-0.1295

-0.1295

Frag

1

-C=CH [alkenyl hydrogen]

0.0285

0.0285

MolWt

*

Molecular Weight Parameter

 

-7.1131

Results

 

Biowin6 (MITI Non-Linear Biodeg Probability)

 

0.2385

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

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

 

TYPE

NUM

Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

3

Carbon with 4 single bonds & no hydrogens

-0.3342

-1.0027

Frag

1

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

-0.3919

-0.3919

Frag

4

Methyl [-CH3]

-0.0796

-0.3183

Frag

6

-CH2- [cyclic]

-0.1200

-0.7201

Frag

1

-CH - [cyclic]

0.0395

0.0395

Frag

1

-C=CH [alkenyl hydrogen]

-0.0735

-0.0735

Const

*

Equation Constant

 

0.8361

Results

 

Biowin7 (Anaerobic Linear Biodeg Prob)

 

-1.6309

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

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

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 not readily biodegradable in accordance with OECD TG 301D.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed
Type of water:
freshwater

Additional information