Registration Dossier

Administrative data

Endpoint:
bioaccumulation: aquatic / sediment
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
2011
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: The reliability can not be assessed because the model documentation is not yet detailed enough to allow a proper assessment.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: report of QSAR model
Title:
CAESAR QSAR model for bioconcentration factor (BCF) in fish, DEX-1
Year:
2011
Bibliographic source:
CAESAR QSAR model for bioconcentration factor (BCF) in fish, version 1.0.0.11

Materials and methods

Test guideline
Qualifier:
no guideline available
Principles of method if other than guideline:
Structure-activity relationship assessed in silico ((Q)SAR model)
GLP compliance:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
460-440-8
EC Name:
-
Cas Number:
152402-98-7
Molecular formula:
C14H12N4O2S
IUPAC Name:
2-[(3-methyl-4-nitropyridin-2-yl)methylsulfanyl]-1H-benzimidazole
Constituent 2
Reference substance name:
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
IUPAC Name:
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)[N+](=O)[O-]

Results and discussion

Any other information on results incl. tables

(Q)SAR predicted BCF value is 18 (L/Kg) whole body weight (Log BCF value: 1.24).

Applicant's summary and conclusion

Validity criteria fulfilled:
not specified
Conclusions:
The model output shows that the substance predicted BCF value is 18 (L/Kg) whole body weight (Log BCF value: 1.24). However, the study is disregarded because the reliability can not be assessed (the model documentation is not yet detailed enough to allow a proper assessment).