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Environmental fate & pathways

Biodegradation in water: screening tests

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Reference
Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
EPISUITE v4.11

2. MODEL (incl. version number)
BIOWIN v4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Trimethyl-dodecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCC
Trimethyl-tridecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCC
Trimethyl-tetradecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCC
Trimethyl-pentadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCC
Trimethyl-hexadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCC
Trimethyl-octadecyl ammonium [Cl-].C[N+](C)(C)CCCCCCCCCCCCCCCCCC
Dimethyl-didodecyl ammonium (C 26) [Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
Dimethyl-ditridecyl ammonium (C 28) [Cl-].CCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCC
Dimethyl-ditetradecyl ammonium (C 30) [Cl-].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC
Dimethyl-dipentadecyl ammonium (C 32) [Cl-].CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCC
Dimethyl-dihexadecyl ammonium (C 34) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
Dimethyl-dioctadecyl ammonium (C 38) [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
Tridodecyl-methyl ammonium (C 36) [Cl-].CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC
Tritridecyl-methyl ammonium (C 39) [Cl-].CCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCC)CCCCCCCCCCCCC
Tritetradecyl-methyl ammonium (C 42) [Cl-].CCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Tripentadecyl-methyl ammonium (C 45) [Cl-].CCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Trihexadecyl-methyl ammonium (C 48) [Cl-].CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Trioctadecyl-methyl ammonium (C 54) [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Aerobic and anaerobic biodegradation

for further details see attached information

5. APPLICABILITY DOMAIN
- Descriptor domain:
Molecular weight, structural features

- Similarity with analogues in the training set:
When a structure contained none of the fragments occurring in the training or validation sets of the 7 used models, for which coefficients were developed, the program could not estimate the probability. With the inclusion of the molecular weight parameter, estimates are possible for all structures. Thus, exceeding molecular weight reveales unreliable predictions. Since the substance contains fragments which are included in either the training set or the validation set predictions are considered to be reliable.

6. ADEQUACY OF THE RESULT
The substance falls within the range of reliable predictivity (molecular weight of the constituents ranging from 229.45 to 790.54 g/mol, weighted mean ca. 467 g/mol). Quaternary amines are contained in the trainign set. Therefore, the result of the estimation is considered to be sufficient to fulfil the information requirements.
Principles of method if other than guideline:
prediction of biodegradation using Episuite v4.11, BioWin v4.10
GLP compliance:
no
Oxygen conditions:
aerobic/anaerobic
Key result
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction

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.

Constituent

Results of single models

Ready Biodegradability Prediction: 

Trimethyl-dodecyl ammonium 

  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)   : Does Not Biodegrade Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast 

no

Trimethyl-tridecyl ammonium

  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)   : Does Not Biodegrade Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

no

Trimethyl-tetradecyl ammonium

  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)   : Does Not Biodegrade Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

No

Trimethyl-pentadecyl ammonium

  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)   : Does Not Biodegrade Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

No

Trimethyl-hexadecyl ammonium

  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)   : Does Not Biodegrade Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

No

Trimethyl-octadecyl ammonium

  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): 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

No

Dimethyl-didodecyl ammonium (C 26)

  Biowin1 (Linear Model Prediction)   : Biodegrades Fast

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

Yes

Dimethyl-ditridecyl ammonium (C 28)

  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

Yes

Dimethyl-ditetradecyl ammonium (C 30)

  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): 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

No

Dimethyl-dipentadecyl ammonium (C 32)

  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): 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

No

Dimethyl-dihexadecyl ammonium (C 34)

  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): 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

No

Dimethyl-dioctadecyl ammonium (C 38)

  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): 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

No

Tridodecyl-methyl ammonium (C 36)

  Biowin1 (Linear Model Prediction)   : Biodegrades Fast

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

Yes

Tritridecyl-methyl ammonium (C 39)

  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): Days

  Biowin5 (MITI Linear Model Prediction)   : Biodegrades Fast

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

  Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

No

Tritetradecyl-methyl ammonium (C 42)

  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): 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

No

Tripentadecyl-methyl ammonium (C 45)

  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): 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

No

Trihexadecyl-methyl ammonium (C 48)

  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): 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

No

Trioctadecyl-methyl ammonium (C 54)

  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): 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

no

 

 

Interpretation of results:
not readily biodegradable
Conclusions:
Di-C12-18 alkyldimethyl ammonium chloride is predicted to be not readily biodegradable (Episuite v4.11, BioWin v4.10).

Description of key information

not readily biodegradable (Episuite v4.11, BioWin v4.10)

Key value for chemical safety assessment

Biodegradation in water:
inherently biodegradable

Additional information

Di-C12-18 alkyldimethyl ammonium chloride is predicted to be not readily biodegradable (Episuite v4.11, BioWin v4.10).

 

Supporting data are available for a structurally closely related substance. A justification for read-across is attached to IUCLID section 13.

Results on biodegradation of DODMAC are summarised in EU RAR, 2002 "It is shown in several tests that DODMAC/DHTDMAC are not readily biodegradable and there is no standard guideline test from which inherent biodegradability could be concluded.

Adaptation seems to be necessary for significant degradation but even then mineralisation is very slow. In river water tests with adapted inocula degradation is occurring with a half-life in the range of several weeks. In two cases degradation discontinued after 63 days reaching approx. 10% at a lower and 20% at a higher DODMAC concentration. In another study a degradation half-life of approx. 80 days could be derived. Based on these results a degradation constant kbiowater = 0.0047 d-1 can be extrapolated for surface water, which would correspond to inherently biodegradable substances (DT50 = 150 days). With this value it is taken into account that the lower DODMAC concentrations in surface waters are degraded slower than in the cited tests probably. DT50-values of <80 days from river water tests with added adapted sediment reveal situations where the concentration of biodegrading microorganisms is increased over the normal level. Therefore these results can not be used for the derivation of the degradation rate constant in surface waters. Most of the data referring to the elimination in wastewater treatment plants do not distinguish between biodegradation and adsorption."

Elimination ranged from 70 to 95% in different tests; the elimination is mainly attributable to adsorption.

[Type of water: freshwater]