Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 237-696-2 | CAS number: 13927-77-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- 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
- Remarks:
- Please see the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Justification for type of information:
- Estimation of the bioaccumulation factor in fish using BCFBAF v3.02. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.
- Principles of method if other than guideline:
- BCFBAF v3.02 prediction for the partition coefficient.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - SMILES: [Ni](SC(=S)N(CCCC)CCCC)SC(=S)N(CCCC)CCCC
- Route of exposure:
- aqueous
- Justification for method:
- minimised test method used to support BCF estimates based on QSAR
- Key result
- Type:
- BCF
- Value:
- 75.96 L/kg
- Basis:
- other: wet weight
- Remarks on result:
- other: Results based on QSAR data
Reference
Summary Results:
Log BCF (regression-based estimate): 1.881 (BCF = 75.96 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.2 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.95 (BAF = 896 L/kg wet-wt)
BCF (Bioconcentration Factor):
Log Kow (estimated) : 5.44
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.44
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.88 (BCF = 75.96 L/kg wet-wt)
Description of key information
The BCF of the test substance is calculated to be 75.96 L/kg wwt (BCFBAF v3.02 estimate)
Key value for chemical safety assessment
- BCF (aquatic species):
- 75.96 L/kg ww
Additional information
A bioconcentration factor using BCFBAF v3.02 was generated to estimate the potential bioaccumulation of the test substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
