Registration Dossier

Diss Factsheets

Environmental fate & pathways

Biodegradation in water: screening tests

Administrative data

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 limited documentation / justification

Data source

Referenceopen allclose all

Reference Type:
publication
Title:
Comparison of two methods for obtaining degradation half-lives
Author:
Gouin T, Cousins I, Mackay D.
Year:
2004
Bibliographic source:
Chemosphere. 2004 Aug;56(6):531–5.
Report date:
2004
Reference Type:
other company data
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Guideline:
other: QSAR

Test material

Constituent 1
Chemical structure
Reference substance name:
Sodium 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
EC Number:
220-189-5
EC Name:
Sodium 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
Cas Number:
2657-00-3
Molecular formula:
C10H6N2O4S.Na
IUPAC Name:
sodium 6-diazo-5,6-dihydro-5-oxonaphthalene-1-sulphonate
Test material form:
solid
Specific details on test material used for the study:
chemical structure was used as input

Results and discussion

% Degradation
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 : c12C(=O)C(=N#N)C=Cc1c(S(=O)(=O)O)ccc2
CHEM : 1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, sodium salt
MOL FOR: C10 H6 N2 O4 S1
MOL WT : 250.23
--------------------------- BIOWIN v4.10 Results ----------------------------

************************************************************************
* WARNING - The entered structure contains Na, K or Li *
* ---- The metal WAS REMOVED for these calculations ---- *
* Option of Removal/Non-Removal available from entry screen menu-bar. *
* For additional information, see the BIOWIN Help file. *
************************************************************************

Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Not 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 | 1 | Sulfonic acid / salt -> aromatic attach | -0.2238 | -0.2238
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.0068 | 0.0068
MolWt| * | Molecular Weight Parameter | | -0.1191
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.4115
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Sulfonic acid / salt -> aromatic attach | -1.0283 | -1.0283
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.4530 | -0.4530
MolWt| * | Molecular Weight Parameter | | -3.5533
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.1165
============+============================================+=========+=========

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 | Sulfonic acid / salt -> aromatic attach | 0.1422 | 0.1422
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0225 | -0.0225
MolWt| * | Molecular Weight Parameter | | -0.5530
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7659
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.0216 | 0.0216
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0222 | -0.0222
MolWt| * | Molecular Weight Parameter | | -0.3610
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.4861
============+============================================+=========+=========

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 | Sulfonic acid / salt -> aromatic attach | 0.0221 | 0.0221
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.1177 | 0.1177
Frag | 3 | Aromatic-H | 0.0082 | 0.0247
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0124
Frag | 1 | Quaternary amine | -0.0093 | -0.0093
MolWt| * | Molecular Weight Parameter | | -0.7444
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1353
============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Sulfonic acid / salt -> aromatic attach | 0.6780 | 0.6780
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.8334 | 0.8334
Frag | 3 | Aromatic-H | 0.1201 | 0.3604
Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0570
Frag | 1 | Quaternary amine | 0.2550 | 0.2550
MolWt| * | Molecular Weight Parameter | | -7.2238
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0749
============+============================================+=========+=========

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 | Sulfonic acid / salt -> aromatic attach | -0.3768 | -0.3768
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.3919 | -0.3919
Frag | 3 | Aromatic-H | -0.0954 | -0.2863
Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470
Frag | 1 | Quaternary amine | -0.4377 | -0.4377
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.8037
============+============================================+=========+=========

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

Interpretation of results:
not readily biodegradable