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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
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

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.