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Ecotoxicological information

Long-term toxicity to aquatic invertebrates

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Administrative data

Endpoint:
long-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
other information
Study period:
2020-03-30
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(NCC1)C1, see also section 'Test Material'

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment]

Data source

Reference
Reference Type:
other: QSAR
Title:
ECOSAR v1.11 (EpiSuite v4.11)
Author:
US EPA
Year:
2012
Bibliographic source:
The Quantitative Structure Activity Relationships (QSARs) presented in this program are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured.  

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
EpiSuite v4.11
- Model(s) used:
ECOSAR v1.11
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Test material

Constituent 1
Chemical structure
Reference substance name:
2-pyrrolidone
EC Number:
210-483-1
EC Name:
2-pyrrolidone
Cas Number:
616-45-5
Molecular formula:
C4H7NO
IUPAC Name:
pyrrolidin-2-one
Specific details on test material used for the study:
O=C(NCC1)C1

Test organisms

Test organisms (species):
Daphnia sp.

Test conditions

Reference substance (positive control):
not specified

Results and discussion

Effect concentrations
Duration:
21 d
Dose descriptor:
other: Chronic value (ChV)
Effect conc.:
44.927 mg/L
Nominal / measured:
estimated
Conc. based on:
act. ingr.
Basis for effect:
mortality
Details on results:
Result is an estimation by EPIWIN using an extensive set of structure-activity relationships (SARs)

Applicant's summary and conclusion

Validity criteria fulfilled:
no
Remarks:
Chemical does not fall in applicability domain of the model.
Conclusions:
The chronic value for the mortality of daphnids after a 21-day exposure to 2-pyrrolidone is 44.927 mg/L. This value can not be regarded as reliable, since the test material does not fall in the applicability domain (based on the log Kow values of the training set) of the model.
Executive summary:

Long-term toxicity to daphnids was estimated with the software tool EPIWIN (ECOSAR, v.1.11) of US-EPA. The obtained estimated ChV (chronic value, 21 days) of 44.927 mg/L can not be considered as reliable, since 2-pyrrolidone does not fall in the applicability domain of the model.