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Ecotoxicological information

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

Reference
Name:
Unnamed
Type:
Constituent
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 concentrationsopen allclose all
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
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).