3-methylbutyl butyrate

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Reference 1

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. Software
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL
Biowin v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer.
5. APPLICABILITY DOMAIN
See attached information in the QPRF.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R6

Principles of method if other than guideline:

- Software tool used including version: EPI-Suite v.411
- Model used: BioWin v4.10 including following models
Biowin 1/2: Linear/non-linear Model Prediction
Biowin 3/4: Primary/Ultimate Biodegradation timeframe
Biowin 5/6: MITI Linear/Non-linear Model Prediction
Biowin 7: Anaerobic Model Prediction

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCC(=O)OCCC(C)C

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
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Conclusion: readily biodegradable

BIOWIN v4.10 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

Biowin7 (Anaerobic Model Prediction): Biodegrades Fast

Ready Biodegradability Prediction: YES

 

Biowin1

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	0.1742	0.1742
MolWt	*	Molecular Weight Parameter		-0.0753
Const	*	Equation Constant		0.7475
RESULT	Biowin1 (Linear Biodeg Probability)			0.8464

 

Biowin2

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	4.0795	4.0795
MolWt	*	Molecular Weight Parameter		-2.2470
RESULT	Biowin2 (Non-Linear Biodeg Probability)			0.9922

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

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

 

Biowin3

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	0.1402	0.1402
MolWt	*	Molecular Weight Parameter		-0.3497
Const	*	Equation Constant		3.1992
RESULT	Biowin3 (Survey Model - Ultimate Biodeg)			2.9897

 

Biowin4

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	0.2290	0.2290
MolWt	*	Molecular Weight Parameter		-0.2283
Const	*	Equation Constant		3.8477
RESULT	Biowin4 (Survey Model - Primary Biodeg)			3.8484

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

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

 

Biowin5

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	0.3437	0.3437
Frag	3	Methyl [-CH3]	0.0004	0.0012
Frag	4	-CH2- [linear]	0.0494	0.1977
Frag	1	-CH- [linear]	-0.0507	-0.0507
MolWt	*	Molecular Weight Parameter		-0.4708
Const	*	Equation Constant		0.7121
RESULT	Biowin5 (MITI Linear Biodeg Probability)			0.7333

 

Biowin6

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	2.4462	2.4462
Frag	3	Methyl [-CH3]	0.0194	0.0583
Frag	4	-CH2- [linear]	0.4295	1.7180
Frag	1	-CH- [linear]	-0.0998	-0.0998
MolWt	*	Molecular Weight Parameter		-4.5683
RESULT	iowin6 (MITI Non-Linear Biodeg Probability)			0.8889

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

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

 

Biowin7

TYPE	NUM	FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Ester [-C(=O)-O-C]	0.1719	0.1719
Frag	3	Methyl [-CH3]	-0.0796	-0.2387
Frag	4	-CH2- [linear]	0.0260	0.1040
Frag	1	-CH- [linear]	-0.1659	-0.1659
Const	*	Equation Constant		0.8361
RESULT	Biowin7 (Anaerobic Linear Biodeg Prob)			0.7073

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

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

Interpretation of results:

readily biodegradable

Conclusions:

The predicted result showed that the substance is readily / rapidly biodegradable.

Executive summary:

The substance is predicted to be readily biodegradable based on the results of the seven models contained in the BioWin model v 4.10. All fragments contained in the molecule are presented in the BioWin database.

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Reference 2

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Remarks:

Weight of evidence

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

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

Justification for type of information:

1. SOFTWARE
Catalogic software suite
2. MODEL
Catalogic 301C and Catalogic kinetic 301F
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer in the attached QMRFs.
5. APPLICABILITY DOMAIN
See attached QPRFs on the separate models.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCC(=O)OCCC(C)C

Key result

Parameter:

half-life in days (QSAR/QSPR)

Value:

16.67

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Remarks:

301C

Key result

Parameter:

half-life in days (QSAR/QSPR)

Value:

7.63

Remarks on result:

readily biodegradable based on QSAR/QSPR prediction

Remarks:

301F

Interpretation of results:

readily biodegradable

Conclusions:

The predicted result showed that the substance is readily / rapidly biodegradable.

Executive summary:

Ready biodegradability of the substance is calculated using the Catalogic software suite including two models, Catalogic 301C and Catalogic kinetic 301F. The half-life time is calculated to be 16.67 days (301C) and 7.63 days (301F), respectively. Both models showed that the substance is predicted to be readily biodegradable. All fragments contained in the molecule are presented in the training database. Therefore, the predicted ready biodegradability is adequate for regulatory conclusion.

Reference 3

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2015-03-04 to 2015-10-12

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 310 (Ready Biodegradability - CO2 in Sealed Vessels (Headspace Test)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Oxygen conditions:

aerobic

Inoculum or test system:

activated sludge, non-adapted

Details on inoculum:

- Source of inoculum/activated sludge (e.g. location, sampling depth, contamination history, procedure):
Activated sludge from the sewage plant (Hildesheim), well suited as it receives predominantly municipal sewage and hardly any industrial chemical waste.
- Method of cultivation:
The activated sludge was washed twice with chlorine free tap water. After the second washing the settled sludge was resuspended in mineral salts medium and was maintained in an aerobic condition by aeration over night. Thereafter the sludge was homogenized with a blender.

- Initial cell/biomass concentration: Colony forming units in the test solution: 10^5 - 10^8 CFU/L
- Preperation of inoculum for exposure: aeration with C02-free air for 4 days.

Duration of test (contact time):

28 d

Initial conc.:

15.1 mg/L

Based on:

test mat.

Parameter followed for biodegradation estimation:

CO2 evolution

Details on study design:

TEST CONDITIONS
- Composition of medium: Mineral salts medium acc. to OECD 310 / 80 mL and inoculum
- Additional substrate: Sodium hydroxide solution (0.74 mL solution, concentration of 7 mol/L to 80 mL medium) was injected to each vessel sampled.
- Test temperature: 20 +/- 1 °C, actual 19 - 24°C (The temperature during the test was at 21-24 °C for 3.5 hours (2015-04-13))
- Continuous darkness: no, low light conditions
- Other: Agitation: Shaker (150 - 200 rpm)

TEST SYSTEM
- Number of culture flasks/treatment: Triplicates (test end 5 replicates)
- Measuring equipment: carbon analyser according to DIN EN 1484

SAMPLING
- Sampling frequency: Analysis: test start and on day 1,3,8,11,14,21 and 28.

CONTROL AND BLANK SYSTEM
- Inoculum blank: yes
- Functional control: yes
- Toxicity control: yes

Reference substance:

benzoic acid, sodium salt

Remarks:

analytical purity: >= 99 %

Preliminary study:

no

Key result

Parameter:

% degradation (CO2 evolution)

Value:

63

Sampling time:

28 d

Details on results:

Degradationkinetic:
Day 1 5%
Day 3 25%
Day 14 43%
Day 21 46%
Day 28 63%

Toxicity control: The biodegradation of the reference item was not inhibited by the test item in the toxicity control.

Results with reference substance:

65 % degradation after 14 d and 38 % after 28 d based on CO2 production.

Validity criteria fulfilled:

yes

Interpretation of results:

other: biodegradable

Conclusions:

The biodegradation of Isoamyl butyrate was determined in a GLP study according to OECD 310. Within the test period of 28 days, a degradation of 63% was determined for the test substance. The 10 -day window criterion was not fulfilled as the biodegradation of the test substance exceeded the 10% level within 3 days, but the pass level of 60% was only reached on day 28. At the test concentration of 15.1 mg/L, no inhibitory effects on the microorganisms from the test substance were observed as estimated in the toxicity control. Given the 10 d window criteria is not fullfilled, the substance is not readily biodegradable according to OECD criteria.

Description of key information

The substance is considered as a readily biodegradable substance.

Key value for chemical safety assessment

Biodegradation in water:

readily biodegradable

Type of water:

freshwater

Additional information

One experimental study on the ready biodegradability of the substance is available. The test was performed according to OECD 310 under GLP. Within the test period of 28 days, a degradation of 63 % was determined for the test substance. Though, the 10-day window criterion was not fulfilled, the substance was considered not readily biodegradable according to OECD criteria in the study. However, the substance was also calculated using two QSAR-prediction models separately, BioWin v4.10 (as part of EpiSuite v4.11) and Catalogic software suite. All seven models included in the BioWin software showed the substance is either readily/rapidly degradable or degraded within days or weeks. Both models in the Catalogic software (301C and 301F) showed that the half-life time in the environment is estimated to be 16.67 days (301C) and 6.73 days (301F), respectively. Namely, the substance is readily biodegradable. In all used models, the substance lies within the descriptor and structural domains of the models. Thus, the results are considered to be valid. Based on the weight of evidence (WoE) approach, the substance is classified as readily or rapidly biodegradable.