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Biodegradation in water: screening tests

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Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2020-02-12
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:
Please refer to attached QMRF and QPRF Documents
Qualifier:
according to
Guideline:
other: REACH guidance on QSARS R.6
Principles of method if other than guideline:
Calculation of biodegradation. Software used: BIOWIN v4.10 (EPISUITE).
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(CCO)CC=C
Key result
Remarks on result:
readily biodegradable based on QSAR/QSPR prediction

BIOWIN (v4.10) Program Results:

SMILES : O(CCO)CC=C

CHEM  : Ethanol, 2-(2-propenyloxy)-

MOL FOR: C5 H10 O2

MOL WT : 102.13

 

Biowin1 (Linear Model Prediction)   : Biodegrades Fast

Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin3 (Ultimate Biodegradation Timeframe): Weeks

Biowin4 (Primary Biodegradation Timeframe): Days

Biowin5 (MITI Linear Model Prediction)   : Biodegrades Fast

Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast

Biowin7 (Anaerobic Model Prediction): Biodegrades Fast

Ready Biodegradability Prediction: YES

 

TYPE

NUM

Biowin1 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

0.1587

0.1587

Frag

1

Aliphatic ether [C-O-C]

-0.3474

-0.3474

MolWt

*

Molecular Weight Parameter

 

-0.0486

Const

*

Equation Constant

 

0.7475

RESULT

Biowin1 (Linear Biodeg Probability)

 

0.5103

 

TYPE

NUM

Biowin2 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

1.1178

1.1178

Frag

1

Aliphatic ether [C-O-C]

-3.4294

-3.4294

MolWt

*

Molecular Weight Parameter

 

-1.4503

RESULT

Biowin2 (Non-Linear Biodeg Probability)

 

0.3201

 

TYPE

NUM

Biowin3 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

0.1600

0.1600

Frag

1

Aliphatic ether [C-O-C]

-0.0087

-0.0087

MolWt

*

Molecular Weight Parameter

 

-0.2257

Const

*

Equation Constant

 

3.1992

RESULT

Biowin3 (Survey Model - Ultimate Biodeg)

 

3.1248

 

TYPE

NUM

Biowin4 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

0.1294

0.1294

Frag

1

Aliphatic ether [C-O-C]

-0.0097

-0.0097

MolWt

*

Molecular Weight Parameter

 

-0.1474

Const

*

Equation Constant

 

3.8477

RESULT

Biowin4 (Survey Model - Primary Biodeg)

 

3.8201

 

TYPE

NUM

Biowin5 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

0.1611

0.1611

Frag

1

Aliphatic ether [C-O-C]

0.0015

0.0015

Frag

3

-CH2- [linear]

0.0494

0.1482

Frag

3

-C=CH [alkenyl hydrogen]

0.0062

0.0186

MolWt

*

Molecular Weight Parameter

 

-0.3038

Const

*

Equation Constant

 

0.7121

RESULT

Biowin5 (MITI Linear Biodeg Probability)

 

0.7377

 

TYPE

NUM

Biowin6 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

1.0041

1.0041

Frag

1

Aliphatic ether [C-O-C]

-0.1071

-0.1071

Frag

3

-CH2- [linear]

0.4295

1.2885

Frag

3

-C=CH [alkenyl hydrogen]

0.0285

0.0855

MolWt

*

Molecular Weight Parameter

 

-2.9485

RESULT

Biowin6 (MITI Non-Linear Biodeg Probability)

 

0.8639

 

 

TYPE

NUM

Biowin7 FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

1

Aliphatic alcohol [-OH]

0.1328

0.1328

Frag

1

Aliphatic ether [C-O-C]

-0.2573

-0.2573

Frag

3

-CH2- [linear]

0.0260

0.0780

Frag

3

-C=CH [alkenyl hydrogen]

-0.0735

-0.2206

Const

*

Equation Constant

 

0.8361

RESULT

Biowin7 (Anaerobic Linear Biodeg Prob)

 

0.5690

 

Interpretation of results:
readily biodegradable
Conclusions:
The test substance is readily biodegradable.
Executive summary:

The test substance is readily biodegradable.

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.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 301 D (Ready Biodegradability: Closed Bottle Test)
GLP compliance:
yes (incl. certificate)
Oxygen conditions:
aerobic
Inoculum or test system:
activated sludge, domestic, non-adapted
Details on inoculum:
- Source of inoculum/activated sludge: sewage plant for mainly domestic sewage
- Storage length: 7 days before the main test
- Preparation of inoculum for exposure: The inoculum was filtrated, washed with tap water (2x), then washed with and re-suspended in test medium. It was then aerated until use. The dry matter was determined as 4040 g suspended solids/L.
Duration of test (contact time):
28 d
Initial conc.:
20 mg/L
Based on:
ThOD
Parameter followed for biodegradation estimation:
O2 consumption
Details on study design:
TEST CONDITIONS
Composition of medium: Mineral medium used. Prepared according to OECD 301.
- Test temperature: 20 - 21 °C
- pH: 7 - 8
- pH adjusted: no
- Aeration of dilution water: yes
- Suspended solids concentration: 25 g dry material/L

TEST SYSTEM
- Culturing apparatus: 1500 mL flasks
- Apparatus blanks: 2, containing mineral medium only
- Blank controls: 2, containing mineral medium and inoculum
- Positiv control: 2, containing positiv control, mineral medium and inoculum
- Test flask: 2, containing test item, mineral medium and inoculum
- Abiotic control: 1, containing test item, mineral medium and HgCl2
- Toxicity control: 1, containing test item, positiv control, mineral medium and inoculum
- Measuring equipment: Emitted CO2 was trapped in 0.25 NaOH

SAMPLING
- Sampling frequency: on days 0, 2, 4, 8, 10, 14, 18, 23 and 29
Reference substance:
aniline
Key result
Parameter:
% degradation (O2 consumption)
Remarks on result:
other: results not yet available
Conclusions:
The biodegradation the test item will be determined.
Executive summary:

A study will be performed in accordance with OECD TG 301D in order to determine if the test item is ready biodegradable. The study record will be updated as soon as the results will become available.

Description of key information

The substance is readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable
Type of water:
freshwater

Additional information

Using BIOWIN v4.10 the biodegradation of the test item was calculated. The substance is readily biodegradable. The substance is within the applicability domain of the model. Thus, the estimation is considered to be accurate.

A study will be performed in accordance with OECD TG 301D in order to determine if the test item is readily biodegradable. The study record will be updated as soon as the results will become available.