3'-aminoacetophenone

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from computational model developed by USEPA

Data source

Reference

Reference Type:

other: Prediction model

Title:

Biodegradation in water by EPI (Estimation Programs Interface) Suite

Author:

Sustainability Support Service (Europe) AB - estimated

Year:

2015

Bibliographic source:

Estimation Programs Interface Suite™ United States Environmental Protection Agency, Washington, DC, USA. version 4.1

Materials and methods

Test guideline

Qualifier:

according to guideline

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:

no

Test material

Test material information

Constituent 1

Reference substance name:

3'-aminoacetophenone

EC Number:

202-722-3

EC Name:

3'-aminoacetophenone

Cas Number:

99-03-6

Molecular formula:

C8H9NO

IUPAC Name:

1-(3-aminophenyl)ethan-1-one

Study design

Oxygen conditions:

other: aerobic (Biowin 1-6) and anaerobic (Biowin 7)

Inoculum or test system:

other: mixed populations of environmental microorganisms

Details on inoculum:

no data

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.

Results and discussion

% Degradation

Parameter:

other: half life

Value:

50

Remarks on result:

other: other details not available

Details on results:

- BIOWIN 1 - linear biodegradation prediction: 0.4563: Does Not Biodegrade Fast
- BIOWIN 2 - non-linear biodegradation prediction: 0.2191: Does Not Biodegrade Fast
CRITERIA: A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
CRITERIA: A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

- BIOWIN 3 - survey model ultimate biodegradation timeframe: 2.7430 Weeks-Months
- BIOWIN 4 - survey model primary biodegradation timeframe: 3.5221 Days-Weeks
CRITERIA: Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer

- BIOWIN 5 - MITI linear biodegradation prediction: 0.3034: Does Not Biodegrade Fast
- BIOWIN 6 - MITI non-linear biodegradation prediction: 0.2194: Does Not Biodegrade Fast
CRITERIA: A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable

- BIOWIN 7 - Anaerobic Linear biodegradation prediction: -0.2949: Does Not Biodegrade Fast
CRITERIA: 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: 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.

Any other information on results incl. tables

BIOWIN (v4.10) Program Results:

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

SMILES : O=C(c(cccc1N)c1)C

CHEM : Ethanone, 1-(3-aminophenyl)-

MOL FOR: C8 H9 N1 O1

MOL WT : 135.17

--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast

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

Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months

Biowin4 (Primary Biodegradation Timeframe): Days-Weeks

Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast

Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: NO

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

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aromatic amine [-NH2 or -NH-] | -0.2338 | -0.2338

Frag | 1 | Ketone [-C-C(=O)-C-] | 0.0068 | 0.0068

MolWt| * | Molecular Weight Parameter | | -0.0643

Const| * | Equation Constant | | 0.7475

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

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.4563

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

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aromatic amine [-NH2 or -NH-] | -1.9070 | -1.9070

Frag | 1 | Ketone [-C-C(=O)-C-] | -0.4530 | -0.4530

MolWt| * | Molecular Weight Parameter | | -1.9194

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

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.2191

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

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 | Aromatic amine [-NH2 or -NH-] | -0.1349 | -0.1349

Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0225 | -0.0225

MolWt| * | Molecular Weight Parameter | | -0.2987

Const| * | Equation Constant | | 3.1992

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

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7430

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

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aromatic amine [-NH2 or -NH-] | -0.1084 | -0.1084

Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0222 | -0.0222

MolWt| * | Molecular Weight Parameter | | -0.1950

Const| * | Equation Constant | | 3.8477

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

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.5221

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

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 | Aromatic amine [-NH2 or -NH-] | -0.1577 | -0.1577

Frag | 1 | Ketone [-C-C(=O)-C-] | 0.1177 | 0.1177

Frag | 4 | Aromatic-H | 0.0082 | 0.0329

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

MolWt| * | Molecular Weight Parameter | | -0.4021

Const| * | Equation Constant | | 0.7121

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

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.3034

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

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aromatic amine [-NH2 or -NH-] | -1.2264 | -1.2264

Frag | 1 | Ketone [-C-C(=O)-C-] | 0.8334 | 0.8334

Frag | 4 | Aromatic-H | 0.1201 | 0.4806

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

MolWt| * | Molecular Weight Parameter | | -3.9021

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

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.2194

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

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 | Aromatic amine [-NH2 or -NH-] | -0.2778 | -0.2778

Frag | 1 | Ketone [-C-C(=O)-C-] | -0.3919 | -0.3919

Frag | 4 | Aromatic-H | -0.0954 | -0.3817

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

Const| * | Equation Constant | | 0.8361

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

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.2949

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

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.

Applicant's summary and conclusion

Interpretation of results:

under test conditions no biodegradation observed

Conclusions:

The screening test inherent to the biodegradability of the substance was calculated using the software BIOWIN v4.10.
The results indicate that 3'-aminoacetophenone is not expected to be readily biodegradable.

Executive summary:

The screening test inherent to the biodegradability of the substance was calculated using the software BIOWIN v4.10.

The results indicate that 3'-aminoacetophenone is not expected to be readily biodegradable.