4-nitrobenzoic acid

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

Test material information

Constituent 1

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.