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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening test, other
Type of information:
(Q)SAR
Remarks:
QSAR BIOWINv4.10
Adequacy of study:
key study
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
Qualifier:
no guideline followed
Principles of method if other than guideline:
BIOWIN v4.10 a model with U.S. EPA's EPI-Suite, a reliable QSAR model included in the OECD QSAR Toolbox.
GLP compliance:
no
Remarks:
Not Applicable.
Parameter followed for biodegradation estimation:
other:
Remarks:
(Q)SAR Model biodegradation prediction.
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks:
BIOWIN5
Value:
0.132
Sampling time:
28 d
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction

BIOWIN (v4.10) Program Results:

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

SMILES : N(c(cccc1)c1)(C=C(C=C2CC)CC)C2CCC

CHEM : Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propylMOL FOR: C18 H25 N1

MOL WT : 255.41

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

Biowin1 (Linear Model Prediction) : Biodegrades Fast

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

Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months

Biowin4 (Primary Biodegradation Timeframe): 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 | Tertiary amine | -0.2053 | -0.2053

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281

MolWt| * | Molecular Weight Parameter | | -0.1216

Const| * | Equation Constant | | 0.7475

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

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.5488

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

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991

MolWt| * | Molecular Weight Parameter | | -3.6268

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

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.2608

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

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 | Tertiary amine | -0.2548 | -0.2548

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220

MolWt| * | Molecular Weight Parameter | | -0.5644

Const| * | Equation Constant | | 3.1992

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

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.4020

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

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049

MolWt| * | Molecular Weight Parameter | | -0.3685

Page 6

EPISUite PDHP 031817 (CAS #34562-31-7)

Const| * | Equation Constant | | 3.8477

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

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.1961

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

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 | Tertiary amine | -0.0848 | -0.0848

Frag | 5 | Aromatic-H | 0.0082 | 0.0411

Frag | 3 | Methyl [-CH3] | 0.0004 | 0.0012

Frag | 4 | -CH2- [linear] | 0.0494 | 0.1977

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

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0124

MolWt| * | Molecular Weight Parameter | | -0.7598

Const| * | Equation Constant | | 0.7121

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

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1323

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

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 5 | Aromatic-H | 0.1201 | 0.6007

Frag | 3 | Methyl [-CH3] | 0.0194 | 0.0583

Frag | 4 | -CH2- [linear] | 0.4295 | 1.7180

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

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0570

MolWt| * | Molecular Weight Parameter | | -7.3733

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

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0328

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

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 | Tertiary amine | -1.0749 | -1.0749

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182

Frag | 5 | Aromatic-H | -0.0954 | -0.4772

Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387

Frag | 4 | -CH2- [linear] | 0.0260 | 0.1040

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

Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470

Const| * | Equation Constant | | 0.8361

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

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.7401

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

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:
yes
Remarks:
Validated QSAR, part of the OECD (Q)SAR Toolbox
Interpretation of results:
not readily biodegradable
Conclusions:
The BIOWIN v4.10 model predicted that the substance is not readily biodegradable. The BIOWIN1 value = 0.5488 was > 0.5 and indicated fast biodegradation. The BIOWIN2 value = 0.2608 was < 0.5 and indicated that the substance does not biodegrade fast. The BIOWIN3 value = 2.4020 indicated a timeframe of weeks to months to ultimate biodegradation, and the BIOWIN4 value of 3.1961 indicated a timeframe of weeks to primary degradation. The BIOWIN5 value = 0.1323 and the BIOWIN6 value = 0.0328 were both less than 0.5, and both indicated the substance is not readily biodegradable. The BIOWIN7 value of -0.7401 was less than 0.5, and indicated that it does not biodegrade fast under anaerobic conditions.

Description of key information

The key study, an EPI Suite BIOWIN v 4.10 (Q)SAR model, predicted that the substance is not readily biodegradable. BIOWIN3 predicted that the substance would undergo ultimate degradation in "weeks to months" and BIOWIN5 predicted that the substance does not biodegrade fast.

Key value for chemical safety assessment

Biodegradation in water:
under test conditions no biodegradation observed
Type of water:
freshwater

Additional information

Although the model predicted that the substance is not readily biodegradable, the substance was predicted to "biodegrade fast" by module BIOWIN1. However, modules BIOWIN2, BIOWIN6 and BIOWIN7 each predicted that the substance does not biodegrade fast. The module BIOWIN4 predicted that the substance would undergo primary degradation in "weeks".