1,5-dinitronaphthalene

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: screening test, other

Remarks:

QSAR analysis using BIOWIN

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

03 Oct 2017

Reliability:

1 (reliable without restriction)

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:

See QPRF and QMRF in the attached justification document pages 128-133 and 134-175 respectively for complete analysis of the applicablility of the models application to the target chemical.

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

no guideline required

Principles of method if other than guideline:

QSAR analysis using BIOWIN model within the software EPISUITE.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,5-dinitronaphthalene

EC Number:

210-095-2

EC Name:

1,5-dinitronaphthalene

Cas Number:

605-71-0

Molecular formula:

C10H6N2O4

IUPAC Name:

1,5-dinitronaphthalene

Test material form:

other: In SIlico

Details on test material:

In silico test item

Specific details on test material used for the study:

In Silico study, specifics on test material are not required.

Study design

Oxygen conditions:

other: Not applicable - in silico simulation

Inoculum or test system:

other: Not applicable - in silico simulation

Parameter followed for biodegradation estimation

Parameter followed for biodegradation estimation:

other: Not applicable - in silico simulation

Details on study design:

EPI Biowin models in the Danish QSAR database or the EpiSuite software were used as screening criteria to identify whether 1,5-dinitronapthalene is persistence or not in the aquatic environment.

Reference substance

Reference substance:

not required

Remarks:

In silico study - no reference substance outiwith the training dataset is required.

Results and discussion

% Degradation

% Degradation 1

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Biowin 2

Value:

< 0.5

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

% Degradation 2

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Biowin 3

Value:

< 0.5

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

% Degradation 3

Key result

Parameter:

probability of ready biodegradability (QSAR/QSPR)

Remarks:

Biowin 6

Value:

< 0.5

Remarks on result:

not readily biodegradable based on QSAR/QSPR prediction

Details on results:

EPI Biowin models in the Danish QSAR database or the EpiSuite software were used as screening criteria to identify whether 1,5-dinitronapthalene is persistence or not in the aquatic environment. This information is also warranted in relation to the PBT assessment.

The weight of evidence used a combined prediction from Biowin 3 (ultimate survey model) and Biowin 5 (MIT linear model) was used. In both cases, the results 2.38 and -0.26 were below the cut-off values for the criteria to consider a substance as ready biodegradable (Biowin 3= days or days to weeks ≥ 2.75, and Biowin 5 ≥ 0.5), respectively.

The second weight of evidence procedure was based on combined criteria of Biowin 2 < 0.5 or Biowin 6 < 0.5 and Biowin 3 < 2.25 (-2.75) to consider that the substance does not biodegrade quickly. The results obtained for each model were respectively 0.006, 0.0004 and 2.38 and all are within the stated criteria.

Assessment of the quality of predictions: The EPI BIOWIN models in the Danish QSAR database or in the EpiSuite software were used in the WoE which involved the use of a combine prediction from two or three BIOWIN models. Each model has a defined cut-off value as the criteria to consider the overall prediction positive “YES” or negative “NO”.

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is not readily biodegradable and is potentially ‘Persistent’ in the environment.

BOD5 / COD results

Results with reference substance:

N/A - In silico study

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Interpretation of results:

not readily biodegradable

Conclusions:

The weight of evidence used a combined prediction from Biowin 3 (ultimate survey model) and Biowin 5 (MIT linear model) was used. In both cases, the results 2.38 and -0.26 were below the cut-off values for the criteria to consider a substance as ready biodegradable (Biowin 3= days or days to weeks ≥ 2.75, and Biowin 5 ≥ 0.5), respectively.

The second weight of evidence procedure was based on combined criteria of Biowin 2 < 0.5 or Biowin 6 < 0.5 and Biowin 3 < 2.25 (-2.75) to consider that the substance does not biodegrade quickly. The results obtained for each model were respectively 0.006, 0.0004 and 2.38 and all are within the stated criteria.

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is not readily biodegradable and is potentially ‘Persistent’ in the environment.

Executive summary:

EPI Biowin models in the Danish QSAR database or the EpiSuite software were used as screening criteria to identify whether 1,5-dinitronapthalene is persistence or not in the aquatic environment. This information is also warranted in relation to the PBT assessment.

The weight of evidence used a combined prediction from Biowin 3 (ultimate survey model) and Biowin 5 (MIT linear model) was used. In both cases, the results 2.38 and -0.26 were below the cut-off values for the criteria to consider a substance as ready biodegradable (Biowin 3= days or days to weeks ≥ 2.75, and Biowin 5 ≥ 0.5), respectively.

The second weight of evidence procedure was based on combined criteria of Biowin 2 < 0.5 or Biowin 6 < 0.5 and Biowin 3 < 2.25 (-2.75) to consider that the substance does not biodegrade quickly. The results obtained for each model were respectively 0.006, 0.0004 and 2.38 and all are within the stated criteria.

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is not readily biodegradable and is potentially ‘Persistent’ in the environment.