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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Ecotoxicological information

Short-term toxicity to aquatic invertebrates

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Administrative data

Link to relevant study record(s)

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Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
DANISH QSAR database
2. MODEL (incl. version number)
EPI ECOSAR and DTU-developed models
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES (used for QSAR prediction): c1(Cl)c(N(=O)=O)c(Cl)c(N(=O)=O)c(Cl)c1N(=O)=O
ECOSAR classes: Polynitrobenzenes
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR prediction
GLP compliance:
no
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
>= 0.079 - <= 6.678 mg/L
Conc. based on:
test mat.
Details on results:
See tables of results

Aquatic toxicity






























 



Exp



Battery



Leadscope



SciQSAR



Daphnia magna 48h EC50 (mg/L)



 



0.3868764



0.6945098



0.07924309



Domain



 



IN



IN



IN



DTU-developed models



 
































 



Daphnid 48h



LC50 (Fish) or EC50 (Daphnid and Algae) for Most Toxic Class (mg/L)



6.678



Max. Log Kow for Most Toxic Class



5



Most Toxic Class



Polynitrobenzenes



Note



Chemical may not be soluble enough



EPI ECOSAR models



ECOSAR Classes: Polynitrobenzenes


Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 limited documentation / justification
Justification for type of information:
Annex III inventory; DEMETRA Daphnia Magna toxicity model in VEGA (Q)SAR platform
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR prediction
GLP compliance:
no
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
1.59 mg/L
Conc. based on:
test mat.
Validity criteria fulfilled:
not applicable
Conclusions:
DEMETRA Daphnia Magna toxicity model in VEGA (Q)SAR platform predicts that the chemical has a 48h EC50 of 1.59 mg/L (good reliability)

Description of key information

Several data were available for this endpoint, coming from the following sources:


- Annex III inventory from ECHA, with a value provided by the VEGA (Q)SAR platform and indicated as having a good reliability


- Danish QSAR Database, reporting predictions from DTU-developed and EPI ECOSAR models.


All data range between 0.079 and 6.678 mg/L.


An 48h-EC50 value of 0.079 mg/L is considered as the key value for that endpoint as it is the worst-case result among all predictions.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Dose descriptor:
EC50
Effect concentration:
0.079 mg/L

Additional information