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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:
supporting study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline followed
Principles of method if other than guideline:
The BIONIC model (v2) calculates steady-state whole-body bioconcentration factors (BCFs, L/kg) for aquatic, water breathing organisms based on user-specified input data. Model output also included chemical uptake efficiency at the gills (EW), uptake and elimination rate constants, and time to 95% of steady-state (T95%in d).

Four BCF estimates are provided by the model:
i) Default BCF
ii) Growth-corrected BCF
iii) BCF assuming zero biotransformation
iv) BCF assuming zero fecal egestion

The default BCF is the prediction incorporating all possible elimination pathways: gill elimination (kW), biotransformation (kB), fecal egestion (kF) and growth dilution (kG) whereas the three other estimates exclude a particular elimination process. The different estimates are provided mainly to illustrate the sensitivity of model output to various assumptions/input parameters but also to address regulatory guidelines for reporting empirical data (i.e., growthcorrected vs. apparent BCFs) and experimental protocols (feeding vs. no feeding).
GLP compliance:
no
Specific details on test material used for the study:
2-(diphenylphosphino)benzoic acid; CAS: 17261-28-8; SMILES: O=C(O)c(c(P(c(cccc1)c1)c(cccc2)c2)ccc3)c3
Test organisms (species):
other: Fish
Details on test organisms:
Biological (Fish characteristics) Gill uptake parameters (EW)
Mass (kg) fSL fPL fNLOM Bio pH Gill pH RW RL ¿ ß
0.03 0.04 0.01 0.15 7.4 6.8 1.85 155 100 0.0001
0.03 0.04 0.01 0.15 7.4 6.8 1.85 155 100 0.0001

Whereby:

Mass (kg) – size of organism
fSL – storage lipid content of organism (mass basis, wet weight)
fPL – phospholipid content of organism (mass basis, wet weight)
fNLOM – non-lipid organic matter (e.g., bulk protein) content (mass basis, wet weight)
RW – overall resistance term for transport in aqueous phases
RL – overall resistance term for transport in organic phases
¿ – Permeability of neutral form relative to charged form
ß – Term to represent uptake of chemical via pathways other than transcellular (which is
estimated using RW, RL and ¿). See Armitage et al. (2013)
Test temperature:
25 degC
pH:
7.4
Dissolved oxygen:
6.8 mg O2/L
Reference substance (positive control):
not required
Lipid content:
ca. <= 5 %
Key result
Temp.:
25 °C
pH:
7.4
Type:
BCF
Value:
ca. 36 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Remarks on result:
other: This is the BCF value which incorporates biotransformation
Temp.:
25 °C
pH:
7.4
Type:
BCF
Value:
ca. 63.8 L/kg
Basis:
whole body w.w.
Calculation basis:
other: QSAR
Remarks on result:
other: This is the BCF value assuming no biotransformation
Validity criteria fulfilled:
yes
Conclusions:
The BIONIC model (v2) QSAR model was used to predict the fish BCF for 2-(diphenylphosphino)benzoic acid. The resulting predicted BCF values ranged from 36-64 L/Kg whole body wet weight depending on whether biotransformation was included or not.
Executive summary:

The BIONIC model (v2) calculates steady-state whole-body bioconcentration factors (BCFs, L/kg) for aquatic, water breathing organisms based on user-specified input data. Model output also included chemical uptake efficiency at the gills (EW), uptake and elimination rate constants, and time to 95% of steady-state (T95%in d). The model was developed as part of the CEFIC LRi project ECO21 (Improving the Performance and Expanding the Applicability of a Mechanistic Bioconcentration Model for Ionogenic Organic Compounds (IOCS) in Fish (BIONIC).

The BIONIC v2 model was applied to 2-(diphenylphosphino)benzoic acid in order to estimate fish BCF. The resulting predicted BCF values ranged from 36-64 L/Kg whole body wet weight depending on whether biotransformation was included or not.

Description of key information

The BIONIC model (v2) calculates steady-state whole-body bioconcentration factors (BCFs, L/kg) for aquatic, water breathing organisms based on user-specified input data. Model output also included chemical uptake efficiency at the gills (EW), uptake and elimination rate constants, and time to 95% of steady-state (T95%in d). The model was developed as part of the CEFIC LRi project ECO21 (Improving the Performance and Expanding the Applicability of a Mechanistic Bioconcentration Model for Ionogenic Organic Compounds (IOCS) in Fish (BIONIC).

The BIONIC v2 model was applied to 2-(diphenylphosphino)benzoic acid in order to estimate fish BCF. The resulting predicted BCF values ranged from 36-64 L/Kg whole body wet weight depending on whether biotransformation was included or not.

Key value for chemical safety assessment

BCF (aquatic species):
36 L/kg ww

Additional information