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EC number: 606-190-7 | CAS number: 18978-78-4
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- 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
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Program Interface EPI Suite (TM) v4.11: BIOWIN (v4.10)
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Principles of method if other than guideline:
- BIOWIN contains seven separate models. Version 4.10 designates these models as follows:
Probability of Rapid Biodegradation:
Biowin1: linear regression probability model
Biowin2: nonlinear regression probability model
Expert Survey Biodegradation:
Biowin3: expert survey ultimate biodegradation model
Biowin4: expert survey primary biodegradation model
MITI* Biodegradation Probability:
Biowin5: MITI linear regression model
Biowin6: MITI nonlinear regression model
Anaerobic Biodegradation Probability
Biowin7: anaerobic biodegradation model - GLP compliance:
- no
Results and discussion
Any other information on results incl. tables
BIOWIN (v4.10) Program Results:
==============================
SMILES : Cc1nc2c(cccc2N)cc1
CHEM :
MOL FOR: C10 H10 N2
MOL WT : 158.20
--------------------------- 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 | Alkyl substituent on aromatic ring | 0.0547 | 0.0547
MolWt| * | Molecular Weight Parameter | | -0.0753
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.4931
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic amine [-NH2 or -NH-] | -1.9070 | -1.9070
Frag | 1 | Alkyl substituent on aromatic ring | 0.5771 | 0.5771
MolWt| * | Molecular Weight Parameter | | -2.2465
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.3618
============+============================================+=========+=========
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 | Alkyl substituent on aromatic ring | -0.0749 | -0.0749
MolWt| * | Molecular Weight Parameter | | -0.3496
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.6398
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic amine [-NH2 or -NH-] | -0.1084 | -0.1084
Frag | 1 | Alkyl substituent on aromatic ring | -0.0685 | -0.0685
MolWt| * | Molecular Weight Parameter | | -0.2283
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.4426
============+============================================+=========+=========
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 | Aromatic-CH3 | 0.0415 | 0.0415
Frag | 5 | Aromatic-H | 0.0082 | 0.0411
MolWt| * | Molecular Weight Parameter | | -0.4707
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1663
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic amine [-NH2 or -NH-] | -1.2264 | -1.2264
Frag | 1 | Aromatic-CH3 | 0.3072 | 0.3072
Frag | 5 | Aromatic-H | 0.1201 | 0.6007
MolWt| * | Molecular Weight Parameter | | -4.5672
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0863
============+============================================+=========+=========
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 | Alkyl substituent on aromatic ring | -0.1145 | -0.1145
Frag | 1 | Aromatic-CH3 | -0.2573 | -0.2573
Frag | 5 | Aromatic-H | -0.0954 | -0.4772
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.2907
============+============================================+=========+=========
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:
- not readily biodegradable
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