1,5-dinitronaphthalene

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

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:

The (Q)SARs models used in this assessment have been evaluated by the Joint Research Centre (JRC) and the scientific validity of each software established according to five principles recommended by OECD and ECHA for regulatory purposes (Annex XI of the REACH).
At present, a summary of appropriate information on the (Q)SAR models, based on the topics listed below, is not available in a specific reporting format.
• Endpoint, algorithm
• Domain of applicability
• Measures related to goodness-of-fit
• Robustness
• Predictivity and mechanism

However, the adequacy and reliability of each (Q)SAR prediction was checked for each endpoint following the procedures outlined in REACH Annex XI (1.3) in terms of suitability of the model (reliability, relevance for the purpose), applicability of the model to the substance of interest and adequacy of the predicted endpoint for classification and labelling.

The selected set of software models was used to generate the classification for each endpoint listed in Annex VII of the REACH, and wherever possible, including the (Q)SAR models recommended by ECHA for preparation of the Annex III chemical inventory (ECHA, 2016c,d).

See attached for full QPRF and QMRF.

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:

(Q)SAR analysis no guideline is required

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:

(Q)SAR - therefore no test material guidelines are applicable.

Sampling and analysis

Analytical monitoring:

not required

Remarks:

(Q)SAR analysis, not applicable

Test solutions

Vehicle:

no

Remarks:

(Q)SAR analysis, not applicable

Test organisms

Test organisms (species):

other: Daphnia, species not specified - (Q)SAR analysis

Details on test organisms:

Daphnia, species not specified - (Q)SAR analysis

Study design

Test type:

other: (Q)SAR analysis

Results and discussion

Effect concentrations

Effect concentrations 1

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

7.64 mg/L

Nominal / measured:

not specified

Conc. based on:

other: (Q)SAR

Basis for effect:

other: (Q)SAR

Remarks on result:

other: OECD Tollbox trend-analysis

Effect concentrations 2

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

20.77 mg/L

Nominal / measured:

not specified

Conc. based on:

other: (Q)SAR

Basis for effect:

other: (Q)SAR

Remarks on result:

other: ECOSAR Model

Details on results:

Daphnia acute toxicity model in ECOSAR predicted that 1,5-dinitronapthalene has an EC50 (48h) of 20.77 mg/L. A comparative result of 7.64 mg/L was obtained with good confidence from the trend-analyses performed in the OECD Toolbox (version 4.1). The primary grouping selected was “Aquatic toxicity classification by ECOSAR” and the subsequent sub-categorisation based on “Chemical elements”, structure similarity” and US-EPA New Chemical Categories”.

Any other information on results incl. tables

Daphnia acute toxicity model in ECOSAR predicted that 1,5-dinitronapthalene has an EC50 (48h) of 20.77 mg/L. A comparative result of 7.64 mg/L was obtained with good confidence from the trend-analyses performed in the OECD Toolbox (version 4.1). The primary grouping selected was “Aquatic toxicity classification by ECOSAR” and the subsequent sub-categorisation based on “Chemical elements”, structure similarity” and US-EPA New Chemical Categories”.

The VEGA analysis obtained in the EPA and DEMETRA models were excluded from the evaluation because the results were not reliable.

Assessment of the quality of predictions: The ECOSAR model gave an effect level for Daphnia magna that was inside the water solubility values of 1,5-dinitronapthalene. The analyses performed in both ECOSAR software (version 1.11) or in the Danish QSAR database gave the same result and equally valid predictions which were considered acceptable for the proposes of regulatory classification. Further trend-analyses performed in the OECD Toolbox with the endpoint “Acute Toxicity LC50(48h) Daphnia magna”, estimated a valid EC50 obtained from N=20 point data with an R2 of 0.779.

The EPA or DEMETRA models in the VEGA software gave a result not reliable in both cases because the predicted compound was outside the applicability domain of the model (global AD index = 0.7, and 0.65, respectively).

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is acutely toxic to daphnids and according to the CLP criteria, this substance should be classified as Chronic Toxic category 3 (for crustacea).

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Remarks:

Valid (Q)SAR models used, molecule is within the applicability domain.

Conclusions:

Daphnia acute toxicity model in ECOSAR predicted that 1,5-dinitronapthalene has an EC50 (48h) of 20.77 mg/L. A comparative result of 7.64 mg/L was obtained with good confidence from the trend-analyses performed in the OECD Toolbox (version 4.1). The primary grouping selected was “Aquatic toxicity classification by ECOSAR” and the subsequent sub-categorisation based on “Chemical elements”, structure similarity” and US-EPA New Chemical Categories”.

The VEGA analysis obtained in the EPA and DEMETRA models were excluded from the evaluation because the results were not reliable.

Assessment of the quality of predictions: The ECOSAR model gave an effect level for Daphnia magna that was inside the water solubility values of 1,5-dinitronapthalene. The analyses performed in both ECOSAR software (version 1.11) or in the Danish QSAR database gave the same result and equally valid predictions which were considered acceptable for the proposes of regulatory classification. Further trend-analyses performed in the OECD Toolbox with the endpoint “Acute Toxicity LC50(48h) Daphnia magna”, estimated a valid EC50 obtained from N=20 point data with an R2 of 0.779.

The EPA or DEMETRA models in the VEGA software gave a result not reliable in both cases because the predicted compound was outside the applicability domain of the model (global AD index = 0.7, and 0.65, respectively).

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is acutely toxic to daphnids and according to the CLP criteria, this substance should be classified as Chronic Toxic category 3 (for crustacea).

Executive summary:

Daphnia acute toxicity model in ECOSAR predicted that 1,5-dinitronapthalene has an EC50 (48h) of 20.77 mg/L. A comparative result of 7.64 mg/L was obtained with good confidence from the trend-analyses performed in the OECD Toolbox (version 4.1). The primary grouping selected was “Aquatic toxicity classification by ECOSAR” and the subsequent sub-categorisation based on “Chemical elements”, structure similarity” and US-EPA New Chemical Categories”.

The VEGA analysis obtained in the EPA and DEMETRA models were excluded from the evaluation because the results were not reliable.

Assessment of the quality of predictions: The ECOSAR model gave an effect level for Daphnia magna that was inside the water solubility values of 1,5-dinitronapthalene. The analyses performed in both ECOSAR software (version 1.11) or in the Danish QSAR database gave the same result and equally valid predictions which were considered acceptable for the proposes of regulatory classification. Further trend-analyses performed in the OECD Toolbox with the endpoint “Acute Toxicity LC50(48h) Daphnia magna”, estimated a valid EC50 obtained from N=20 point data with an R2 of 0.779.

The EPA or DEMETRA models in the VEGA software gave a result not reliable in both cases because the predicted compound was outside the applicability domain of the model (global AD index = 0.7, and 0.65, respectively).

General follow-up procedure: Overall, there is strong evidence that 1,5-dinitronapthalene is acutely toxic to daphnids and according to the CLP criteria, this substance should be classified as Chronic Toxic category 3 (for crustacea).