Registration Dossier

Environmental fate & pathways

Biodegradation in water: screening tests

Administrative data

Endpoint:
biodegradation in water: screening test, other
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 adequate and reliable documentation / justification
Remarks:
QSAR
Justification for type of information:
QSAR

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report date:
2019

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
4-nitrobenzoic acid
EC Number:
200-526-2
EC Name:
4-nitrobenzoic acid
Cas Number:
62-23-7
Molecular formula:
C7H5NO4
IUPAC Name:
4-nitrobenzoic acid
Test material form:
solid: crystalline

Results and discussion

% Degradation
Key result
Parameter:
probability of ready biodegradability (QSAR/QSPR)
Remarks on result:
not readily biodegradable based on QSAR/QSPR prediction
Remarks:
QSAR

Applicant's summary and conclusion

Validity criteria fulfilled:
not specified
Interpretation of results:
not readily biodegradable
Conclusions:
Prediction NOT READY BIODEGRADABLE.
Prediction based on Biowin 3, 5 and 6 models. In more detail, Biowin3 predicted an ultimate biodegradation timeframe of weeks to months, based on a predicted value equal to 2.7, and Biowin 5-6 MITI models predicted the target compound as not readily biodegradable, based on RB probabilities below 0.5. These predictions were not consistent with Biowin1-2
models, which predicted the target as readily biodegradable based on RB probabilities above 0.5.
Overall, the target compound 4-nitrobenzoic acid was predicted as not readily biodegradable.
Executive summary:

Computational tool: BIOWIN (EPISuite)

Prediction NOT READY BIODEGRADABLE.

Prediction based on Biowin 3, 5 and 6 models. In more detail, Biowin3 predicted an ultimate biodegradation timeframe of weeks to months, based on a predicted value equal to 2.7, and Biowin 5-6 MITI models predicted the target compound as not readily biodegradable, based on RB probabilities below 0.5. These predictions were not consistent with Biowin1-2

models, which predicted the target as readily biodegradable based on RB probabilities above 0.5.

Overall, the target compound 4-nitrobenzoic acid was predicted as not readily biodegradable.

The ready biodegradability was estimated by using BIOWIN estimation program implemented in EPISuite.
BIOWIN contains separate models that calculate the probability of ready biodegradability (in aerobic
conditions), based upon fragment constants that were developed using multiple linear or non-linear
regression analyses: i) Biowin1 (linear probability model), ii) Biowin2 (non-linear probability model), iii)
Biowin 3 (expert survey ultimate biodegradation model), iv) Biowin5 (MITI linear model), v) Biowin6
(MITI non-linear model). In addition, a categorical prediction (YES or NO) is provided by BIOWIN based
on a combination of Biowin3 and Biowin5 results.