7,7'-(carbonyldiimino)bis[4-hydroxy-3-[(6-sulpho-2-naphthyl)azo]naphthalene-2-sulphonic] acid, sodium salt, compound with 2,2',2''-nitrilotriethanol

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: ready biodegradability

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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

Justification for type of information:

BIOWIN 4 was used to predict the biodegradability of the substance1. SOFTWARE
EPI Suite v. 4.11
2. MODEL (incl. version number)
BIOWIN 4.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
: c1cc2cc(S(=O)(=O)O)ccc2cc1N=Nc3c(S(=O)(=O)ON(CCO)(CCO)(CCO)H)cc4cc(cc
c4c3O)NC(=O)Nc5cc6cc(S(=O)(=O)O)c(c(O)c6cc5)N=Nc7cc8ccc(S(=O)(=O)O)cc
8cc7
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
BIOWIN is a valid and accepted tool for predicting biodegradation. Bibliography available at: Howard, P.H., Hueber, A.E., Boethling, R.S. 1987. Biodegradation data evaluation for structure/biodegradability relations. Environ. Toxicol. Chem. 6:1-10.
Howard, P.H., Boethling, R.S., Stiteler, W.M., Meylan, W.M., Hueber, A.E., Beauman, J.A., Larosche, M.E. 1992. Predictive model for aerobic biodegradability developed from a file of evaluated biodegradation data. Environ. Toxicol. Chem. 11:593-603.
Howard, P.H. and M. Neal.  1992.  Dictionary of Chemical Names and Synonyms.  Lewis Publishers, Chelsea, MI (ISBN 0-87371-396-6)
- Defined endpoint: ready biodegradability
- Unambiguous algorithm: N/A
- Defined domain of applicability:
"Two independent training sets were used to develop four mathematical models for predicting aerobic biodegradability from chemical structure.  All four of the models are based on multiple regressions against counts of 36 preselected chemical substructures plus molecular weight.  Two of the models, based on linear and nonlinear regressions, calculate the probability of rapid biodegradation and can be used to classify compounds as rapidly or not rapidly biodegradable.  The training set for these models consisted of qualitative summary evaluations of all available experimental data on biodegradability for 295 compounds.  The other two models allow semi-quantitative prediction of primary and ultimate biodegradation rates using multiple linear regression.  The training set for these models consisted of estimates of primary and ultimate biodegradation rates for 200 compounds, gathered in a survey of 17 biodegradation experts.  The two probability models correctly classified 90% of the compounds in their training set, whereas the two survey models calculated biodegradation rates for the survey compounds with R2 = 0.7.  These four models are intended for use in chemical screening and in setting priorities for further review.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation: See appendixes D-H of BIOWIN model (EPI Suite)

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Principles of method if other than guideline:

BIOWIN model

GLP compliance:

no

Specific details on test material used for the study:

Prediction is done on the main molecule

Oxygen conditions:

not specified

Inoculum or test system:

natural water: freshwater

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

The substance is predicted to be 'not readily biodegradable' by the BIOWIN model.

Description of key information

Prediction using BIOWIN model.

Key value for chemical safety assessment

Biodegradation in water:

under test conditions no biodegradation observed

Type of water:

freshwater