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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:
other: BCF value plus prediction of rapid fish biotransformation rate, both derived using a recognised QSAR programme (EPI Suite of US EPA). Biotransformation rate supported by analogy to mammalian metabolism
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Estimated by recognised QSAR programme (EPI Suite of US EPA) (using the module BCFBAF v3.00)
GLP compliance:
no
Radiolabelling:
no
Details on estimation of bioconcentration:
Log BCF calculated as 0.6598 x Log Kow (3.25) - 0.333. Biotransformation rate estimated by consideration of 6 molecular fragments, covering whole molecule
Type:
BCF
Value:
64.8 L/kg
Basis:
other: calculated from experimentally determined Log Kow
Remarks on result:
other: Estimated by the BCFBAF v3.00 module of EPISuite v4.0
Type:
other: biotransformation rate estimate for fish
Value:
0.474 other: half-life (days)
Basis:
other: normalised to 10g fish at 15 degrees C
Calculation basis:
other: QSAR based on structural fragments
Remarks on result:
other: Estimated by the BCFBAF v3.00 module of EPISuite v4.0
Metabolites:
This biotransformation estimation does not identify specific metabolic pathways

Data derived using a recognised and well-validated QSAR programme (EPI Suite of US EPA).

Conclusions:
According to the BCFBAF v.300 module of EPISuite v4.0, the BCF of dihydromyrcenol is predicted to be 64.8 l/kg and it is expected to be rapidly metabolised.
Executive summary:

Although the experimentally determined Log Kow of the test item is slightly greater than 3.0, the combination of low BCF and rapid biotransformation predicted by these widely accepted QSAR calculations lead to low concern for possible bioaccumulation.

Description of key information

Low BCF and rapid biotransformation in fish are predicted by application of the widely accepted EPISuite QSAR model to the test item. The prediction of rapid biotransformation is supported by analogy to mammalian metabolism data. Together, these results lead to low concern for possible bioaccumulation.

Key value for chemical safety assessment

BCF (aquatic species):
64.8 L/kg ww

Additional information