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EC number: 902-537-4 | CAS number: -
Environmental fate & pathways
Biodegradation in water: screening tests
Administrative data
- 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:
- accepted calculation method
- Justification for type of information:
- Calculation by EPI Suite BIOWIN v4.10 for CAS nr 67-48-1 (choline chloride, smiles CN(CL)(C)(C)CCO)
Data source
Reference
- Reference Type:
- other: Calculations
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR calculations: EPI Suite BIOWIN v4.10
Test material
- Reference substance name:
- Choline chloride
- EC Number:
- 200-655-4
- EC Name:
- Choline chloride
- Cas Number:
- 67-48-1
- Molecular formula:
- C5H14NO.Cl
- IUPAC Name:
- 2-hydroxy-N,N,N-trimethylethanaminium chloride
Constituent 1
Results and discussion
% Degradation
- Key result
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Details on results:
- 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
Ready Biodegradability Prediction: YES
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic alcohol [-OH] | 0.1587 | 0.1587
MolWt| * | Molecular Weight Parameter | | -0.0665
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8398
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic alcohol [-OH] | 1.1178 | 1.1178
MolWt| * | Molecular Weight Parameter | | -1.9827
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8951
============+============================================+=========+=========
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
MolWt| * | Molecular Weight Parameter | | -0.3086
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.0506
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic alcohol [-OH] | 0.1294 | 0.1294
MolWt| * | Molecular Weight Parameter | | -0.2014
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7757
============+============================================+=========+=========
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 | 3 | Methyl [-CH3] | 0.0004 | 0.0012
Frag | 2 | -CH2- [linear] | 0.0494 | 0.0988
Frag | 1 | Quaternary amine | -0.0093 | -0.0093
MolWt| * | Molecular Weight Parameter | | -0.4154
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.5487
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aliphatic alcohol [-OH] | 1.0041 | 1.0041
Frag | 3 | Methyl [-CH3] | 0.0194 | 0.0583
Frag | 2 | -CH2- [linear] | 0.4295 | 0.8590
Frag | 1 | Quaternary amine | 0.2550 | 0.2550
MolWt| * | Molecular Weight Parameter | | -4.0308
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.6618
============+============================================+=========+=========
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 | 3 | Methyl [-CH3] | -0.0796 | -0.2387
Frag | 2 | -CH2- [linear] | 0.0260 | 0.0520
Frag | 1 | Quaternary amine | -0.4377 | -0.4377
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.3444
============+============================================+=========+=========
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
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The estimated biodegradability is based on Biowin calculations for the mainorganic constituent (choline chloride): readily biodegradable.
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