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Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from computational model developed by USEPA
Justification for type of information:
Data is from computational model developed by USEPA
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
The Biodegradation Probability Program (BIOWIN) estimates the probability for the rapid aerobic biodegradation of an organic chemical in the presence of mixed populations of environmental microorganisms .The model is part of the EpiSuite program of the US-EPA. Estimations are made with BIOWIN version 4.10Estimates are based upon fragment constants that were developed using multiple linear and non-linear regression analyses. Experimental biodegradation data for the multiple linear and non-linear regressions were obtained from Syracuse Research Corporation's (SRC) data base of evaluated biodegradation data (Howard et. al., 1987). This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (as cited in study report): 1-methylpiperidin-4-ol
- Molecular formula: C6H13NO
- Molecular weight: 115.175 g/mol
- Substance type: Organic
- Physical state: Liquid
Oxygen conditions:
other: aerobic (Biowin 1-6) and anaerobic (Biowin 7)
Inoculum or test system:
other: mixed populations of environmental microorganisms
Duration of test (contact time):
2.85 wk
Parameter followed for biodegradation estimation:
other: Half-life
Details on study design:
Using the computer tool BIOWIN v4.10 by US-EPA (EPIWIN) the aerobic as well as the anaerobic biodegradability of the test material can be estimated. The follwoing seven different models are used by the tool: Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI LInear Model, MITI Non-Linear Model and Anaerobic Model (calles Biowin 1-7, respectively). Due to this results the overall prediction of readily biodegradability is done for the desired chemical.

Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium.
Biowin 1 (Linear model)
The fast biodegradation probability for any compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), and then adding this summation to the equation constant which is 0.7475. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the linear results screen.

Biowin 2 (Non-linear model)
Calculation of the fast biodegradation probability for any compound begins by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), then adding this summation to the equation constant which is 3.0087. The summed values for each fragment coefficient multiplied by the number of instances appear in the "VALUE" column of the non-linear results screen. The non-linear fast biodegradation probability is then calculated from the logistic equation as follows, where total = 3.0087 + the summation as described above:

Biowin 3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment.

Biowin 5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2. This protocol for determining ready biodegradability is among six officially approved as ready biodegradability test guidelines of the OECD (Organization for Economic Cooperation and Development). A total dataset of 884 chemicals was compiled to derive the fragment probability values that are applied in this MITI Biodegradability method. The dataset consists of 385 chemical that were critically evaluated as "readily degradable" and 499 chemicals that were critically evaluated as "not readily biodegradable".

Biowin 7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester. Biowin7 estimates the probability of fast biodegradation under methanogenic anaerobic conditions; specifically, under the conditions of the "serum bottle" anaerobic biodegradation screening test (Meylan et al. 2007). A total of 169 compounds with serum bottle test data were identified for use in model development.

Out of seven different Biowin models, Biowin model 3 and 4 will help in estimating biodgeradability of the test chemical which was described as below-

Ultimate Biodegradation Timeframe and Primary Biodegradation Timeframe (Biowin 3 and 4)
These two models estimate the time required for "complete" ultimate and primary biodegradation.  Primary biodegradation is the transformation of a parent compound to an initial metabolite.  Ultimate biodegradation is the transformation of a parent compound to carbon dioxide and water, mineral oxides of any other elements present in the test compound, and new cell material. Then the rating was given to each model, which indicates the time required to achieve ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. The ratings for each compound were averaged to obtain a single value for modeling.  The ultimate or primary rating of a compound is calculated by summing, for all the fragments present in that compound.
Key result
Parameter:
other: Half-life
Value:
50
Sampling time:
2.85 wk
Remarks on result:
other: Other details not known
Details on results:
Biowin1 (Linear Model Prediction) : 0.6462: Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): 0.5666: Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): 2.8498: Weeks
Biowin4 (Primary Biodegradation Timeframe): 3.5230: Days-Weeks
Biowin5 (MITI Linear Model Prediction) : 0.5376: Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): 0.5501: Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): -0.6262: Does Not Biodegrade Fast
Ready Biodegradability Prediction: YES

BIOWIN (v4.10) Program Results:

==============================

SMILES : OC(CCN(C1)C)C1

CHEM : 4-Piperidinol, 1-methyl-

MOL FOR: C6 H13 N1 O1

MOL WT : 115.18

--------------------------- 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-Weeks

Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast

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

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: YES

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic alcohol [-OH] | 0.1587 | 0.1587

Frag | 1 | Tertiary amine | -0.2053 | -0.2053

MolWt| * | Molecular Weight Parameter | | -0.0548

Const| * | Equation Constant | | 0.7475

============+============================================+=========+=========

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.6462

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic alcohol [-OH] | 1.1178 | 1.1178

Frag | 1 | Tertiary amine | -2.2229 | -2.2229

MolWt| * | Molecular Weight Parameter | | -1.6355

============+============================================+=========+=========

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.5666

============+============================================+=========+=========

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 | Aliphatic alcohol [-OH] | 0.1600 | 0.1600

Frag | 1 | Tertiary amine | -0.2548 | -0.2548

MolWt| * | Molecular Weight Parameter | | -0.2545

Const| * | Equation Constant | | 3.1992

============+============================================+=========+=========

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.8498

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic alcohol [-OH] | 0.1294 | 0.1294

Frag | 1 | Tertiary amine | -0.2880 | -0.2880

MolWt| * | Molecular Weight Parameter | | -0.1662

Const| * | Equation Constant | | 3.8477

============+============================================+=========+=========

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.5230

============+============================================+=========+=========

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 | 1 | Aliphatic alcohol [-OH] | 0.1611 | 0.1611

Frag | 1 | Tertiary amine | -0.0848 | -0.0848

Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004

Frag | 4 | -CH2- [cyclic] | 0.0197 | 0.0789

Frag | 1 | -CH - [cyclic] | 0.0124 | 0.0124

MolWt| * | Molecular Weight Parameter | | -0.3427

Const| * | Equation Constant | | 0.7121

============+============================================+=========+=========

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.5376

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic alcohol [-OH] | 1.0041 | 1.0041

Frag | 1 | Tertiary amine | -0.8396 | -0.8396

Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194

Frag | 4 | -CH2- [cyclic] | 0.2365 | 0.9461

Frag | 1 | -CH - [cyclic] | -0.1295 | -0.1295

MolWt| * | Molecular Weight Parameter | | -3.3250

============+============================================+=========+=========

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.5501

============+============================================+=========+=========

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

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

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Aliphatic alcohol [-OH] | 0.1328 | 0.1328

Frag | 1 | Tertiary amine | -1.0749 | -1.0749

Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796

Frag | 4 | -CH2- [cyclic] | -0.1200 | -0.4801

Frag | 1 | -CH - [cyclic] | 0.0395 | 0.0395

Const| * | Equation Constant | | 0.8361

============+============================================+=========+=========

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.6262

============+============================================+=========+=========

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.

Validity criteria fulfilled:
not specified
Interpretation of results:
readily biodegradable
Conclusions:
The screening test inherent to the biodegradability of the substance was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software.
The results indicate that 4-Piperidinol, 1-methyl- is expected to be readily biodegradable in water.
Executive summary:

Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 4 -Piperidinol, 1 -methyl- (CAS no. 106 -52 -5) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software.

The results indicate that 4-Piperidinol, 1-methyl- is expected to be readily biodegradable in water.

Description of key information

The screening test inherent to the biodegradability of the substance was calculated using seven different Biowin 1-7 models of the BIOWIN v4.10 software. The results indicate that 4-Piperidinol, 1-methyl- is expected to be readily biodegradable in water.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information

Data for the test compound 4-Piperidinol, 1-methyl-(CAS No. 106-52-5) and the studies for its read across substance were reviewed for the biodegradation end point which is summarized as below:

Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 4 -Piperidinol, 1 -methyl- (CAS no. 106 -52 -5) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that 4-Piperidinol, 1-methyl- is expected to be readily biodegradable in water.

Estimation Programs Interface Suite (EPI suite, 2016) was run to predict the biodegradation potential of the test compound 4 -Piperidinol, 1 -methyl-(CAS no. 106 -52 -5).The screening test inherent to the biodegradability of the substance was calculated using the software BIOWIN v4.10. The results indicate that 4-Piperidinol, 1 -methyl- is expected to be readily biodegradable.

For supporting study of RA CAS No.105-59-9; Biodegradation study was conducted for evaluating the percentage biodegradability of test substance N-Methyldiethanolamine (SIDS INITIAL ASSESSMENT PROFILE, CoCAM2, Pg. no. 17-19, April 2012). The study was performed according to OECD Guideline 301 A. The percentage degradation of test substance was determined to be 96% after 18 days. Thus, the substance N-Methyldiethanolamine is expected to be readily biodegradable in water.

Further an experimental study for same RA CAS No. 105-59-9 was reported. In this study, the aerobic biodegradability of the chemical N-Methyldiethanolamine (MEDA; CAS No. 105-59-9) was investigated in a standardised continuous flow experiment for a period of 28 days. The parameter TOC was used for determination of degradation during the experiment. MDEA was determined by gas-chromatography fit-ted with a flame ionisation detector) The continuous flow experiment showed a very good biodegradability of the waste water including for high concentrations of MDEA-solution with a TOC-removal of 96%. That implies that the MDEA-solution added to the waste water of the gas sweetening plant was readily biodegradable in nature.

On the basis of above results for target and read across substance, it can be concluded that the test substance 4-Piperidinol, 1-methyl-can be expected to be readily biodegradable in nature.