Benzoic acid, 2-([1,1'-biphenyl]-4-ylcarbonyl)-

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from a well known and acknowledged tool. See below under 'attached background material section' for QPRF and QMRF.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Since the test substance is a monoconstituent and ionic in nature, its BCF value was predicted using the corresponding log Kow-dependent ionic BCF regression-based equation from BCFBAF v. 3.02 program of EPISuiteTM. SMILES codes were used as the input parameter.

GLP compliance:

no

Test organisms (species):

other: not applicable

Route of exposure:

other: not applicable

Details on estimation of bioconcentration:

Since the test substance is a monoconstituent and ionic in nature, its BCF value was predicted using the corresponding log Kow-dependent ionic BCF regression-based equation from BCFBAF v. 3.02 program of EPISuiteTM. SMILES codes were used as the input parameter.

Key result

Type:

BCF

Value:

ca. 3.16 L/kg

Basis:

whole body w.w.

Calculation basis:

other: ionic BCF regression-based equation

Remarks on result:

other: (log BCF= 0.5)

Details on results:

BCF (Bioconcentration Factor):
SMILES : OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1
CHEM  :
MOL FOR: C20 H14 O3
MOL WT : 302.33
--------------------------------- BCFBAF v3.01 --------------------------------	MW	MW
Summary Results:	ID	959.17
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.126 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.76 (BAF = 5.78 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 4.45	Regression-based method
Log Kow (experimental): not available from database	log Kow	Log Kow
Log Kow used by BCF estimates: 1.78 (user entered)	ID	11.26
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic acid  [-C(=O)-OH]              | 0.0000 | 0.0000
Frag | 1 | Ketone  [-C-C(=O)-C-]                   | -0.1801 | -0.1801
Frag | 1 | Unsubstituted phenyl group (C6H5-)       | -0.6032 | -0.6032
Frag | 13 | Aromatic-H                               | 0.2664 | 3.4629
Frag | 3 | Benzene                                  | -0.4277 | -1.2832
Frag | 1 | Biphenyl                                 | -0.5319 | -0.5319
L Kow| * | Log Kow =  1.78 (user-entered  )       | 0.3073 | 0.5471
MolWt| * | Molecular Weight Parameter               |        | -0.7753
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | -0.9007
RESULT  |           Bio Half-Life (days)           |        | 0.1257
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 5.515 /day (10 gram fish)
kM (Rate Constant): 3.102 /day (100 gram fish)
kM (Rate Constant): 1.744 /day (1 kg fish)
kM (Rate Constant): 0.9808 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.762 (BCF = 5.78 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.762 (BAF = 5.78 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 0.656 (BCF = 4.525 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 0.656 (BAF = 4.525 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.619 (BCF = 4.164 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.620 (BAF = 4.164 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.866 (BCF = 7.337 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.873 (BAF = 7.468 L/kg wet-wt)

Conclusions:

Using the BCFBAF v.3.02 program of EPI SuiteTM, the BCF value of the test substance was predicted to be 3.16 L/kg wet-wt (i.e., log BCF = 0.5), indicating a low bioaccumulation potential.

Executive summary:

The BCF of the test substance was predicted using the BCFBAF v.3.02 program of EPI SuiteTM v4.11. Since the test substance is a mono-constituent and ionic in nature, its BCF value was predicted using the corresponding log Kow-dependent ionic BCF regression-based equation from the BCFBAF model. SMILES codes were used as the input parameter. Considering an experimental or predicted log Kow of <5, the BCF value was predicted to be 3.16 L/kg wet-wt (i.e., log BCF = 0.5), indicating a low bioaccumulation potential. The test substance was within the molecular weight and log kow domain criteria as specified in the model. Therefore, the BCF prediction using ionic BCF regression-based method of the BCFBAF program of EPI SuiteTM is considered to be reliable with high to moderate confidence.

Description of key information

Using the BCFBAF v.3.02 model of EPI SuiteTM and considering an experimental or predicted log Kow of <5, the BCF value was predicted to be 3.16 L/kg wet-wt (i.e., log BCF = 0.5), indicating a low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):

3.16 L/kg ww

Additional information

The BCF of the test substance was predicted using the BCFBAF v.3.02 program of EPI SuiteTM v4.11. Since the test substance is a mono-constituent and ionic in nature, its BCF value was predicted using the corresponding log Kow-dependent ionic BCF regression-based equation from the BCFBAF model. SMILES codes were used as the input parameter. Considering an experimental or predicted log Kow of <5, the BCF value was predicted to be 3.16 L/kg wet-wt (i.e., log BCF = 0.5), indicating a low bioaccumulation potential. The test substance was within the molecular weight and log kow domain criteria as specified in the model. Therefore, the BCF prediction using ionic BCF regression-based method of the BCFBAF program of EPI SuiteTM is considered to be reliable with high to moderate confidence.