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Biodegradation in water: screening tests

Link to relevant study record(s)

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)

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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