Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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)methyl]sulfanyl}-1H-1,3-benzodiazole
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).