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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: screening test, other
Remarks:
calculation
Type of information:
calculation (if not (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
Guideline:
other: QSAR
Specific details on test material used for the study:
chemical structure was used as input
Key result
Parameter:
half-life in days (QSAR/QSPR)
Value:
> 28
Sampling time:
28 d
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Details on results:
SMILES : C=CC(=O)OCCCCCCc1ccc(OC(=O)C3CCC(CC3)C(=O)Oc2ccc(CCCCCCOC(=O)C=C)cc2)cc1
MOL FOR: C38 H48 O8
MOL WT : 632.80
--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Months
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Ester [-C(=O)-O-C] | 0.1742 | 0.6967
Frag | 2 | Alkyl substituent on aromatic ring | 0.0547 | 0.1093
MolWt| * | Molecular Weight Parameter | | -0.3013
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.2523
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Ester [-C(=O)-O-C] | 4.0795 | 16.3180
Frag | 2 | Alkyl substituent on aromatic ring | 0.5771 | 1.1542
MolWt| * | Molecular Weight Parameter | | -8.9858
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 1.0000
============+============================================+=========+=========

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 | 4 | Ester [-C(=O)-O-C] | 0.1402 | 0.5608
Frag | 2 | Alkyl substituent on aromatic ring | -0.0749 | -0.1497
MolWt| * | Molecular Weight Parameter | | -1.3984
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.2119
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Ester [-C(=O)-O-C] | 0.2290 | 0.9158
Frag | 2 | Alkyl substituent on aromatic ring | -0.0685 | -0.1371
MolWt| * | Molecular Weight Parameter | | -0.9130
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7135
============+============================================+=========+=========

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 | 4 | Ester [-C(=O)-O-C] | 0.3437 | 1.3749
Frag | 2 | Aromatic-CH2 | -0.0557 | -0.1114
Frag | 8 | Aromatic-H | 0.0082 | 0.0657
Frag | 10 | -CH2- [linear] | 0.0494 | 0.4942
Frag | 4 | -CH2- [cyclic] | 0.0197 | 0.0789
Frag | 2 | -CH - [cyclic] | 0.0124 | 0.0249
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0371
MolWt| * | Molecular Weight Parameter | | -1.8826
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.7939
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 4 | Ester [-C(=O)-O-C] | 2.4462 | 9.7846
Frag | 2 | Aromatic-CH2 | -0.1246 | -0.2492
Frag | 8 | Aromatic-H | 0.1201 | 0.9611
Frag | 10 | -CH2- [linear] | 0.4295 | 4.2949
Frag | 4 | -CH2- [cyclic] | 0.2365 | 0.9461
Frag | 2 | -CH - [cyclic] | -0.1295 | -0.2589
Frag | 6 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.1711
MolWt| * | Molecular Weight Parameter | |-18.2682
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.4768
============+============================================+=========+=========

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 | 4 | Ester [-C(=O)-O-C] | 0.1719 | 0.6874
Frag | 2 | Alkyl substituent on aromatic ring | -0.1145 | -0.2289
Frag | 2 | Aromatic-CH2 | -0.0073 | -0.0147
Frag | 8 | Aromatic-H | -0.0954 | -0.7634
Frag | 10 | -CH2- [linear] | 0.0260 | 0.2599
Frag | 4 | -CH2- [cyclic] | -0.1200 | -0.4801
Frag | 2 | -CH - [cyclic] | 0.0395 | 0.0789
Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.4411
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.0659
============+============================================+=========+=========

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 applicable
Interpretation of results:
not readily biodegradable
Conclusions:
In conclusion, the compound is not ready biodegradable.
Executive summary:

For this endpoint sufficient information was obtained from a QSAR analysis showing that there is no evidence for ready biodegradation. This finding is strongly supported by experimental data obtained for structurally highly related compounds from the same chemical class (reactive mesogens) studied in GLP compliant OECD 301F studies. In these experiments no biodegradation was observed.

Overall it is fully justified to conclude that the compound is not ready biodegradable.

Description of key information

QSAR: Not readily biodegradable

Key value for chemical safety assessment

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

Additional information