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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:
4 (not assignable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
The QSAR BCFBAF Program (v3.01) within the EpiSuite tool was applied.
Details on estimation of bioconcentration:
BASIS INFORMATION
- calculated logPow:

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF Program (v3.01) within EpiSuite tool
- Result based on measured log Pow of -2.5
Type:
BCF
Value:
3.162 L/kg
Basis:
not specified

BCFBAF Program (v3.01) Results:

==============================

SMILES : S1C2C(N)C(=O)N2C(C(=O)O)=C(COC)C1

CHEM   : 7-AMCA

MOL FOR: C9 H12 N2 O4 S1

MOL WT : 244.27

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

 Log BCF (regression-based estimate):  0.50  (BCF = 3.16 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.0188  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  -0.05  (BAF = 0.893 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  -2.50 (user entered)

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  |  Aliphatic acid   [-C(=O)-OH]              |  0.3803 |  0.3803

Frag |  1  |  Amide   [-C(=O)-N  or -C(=S)-N]           | -0.5952 | -0.5952

Frag |  1  |  Aliphatic amine   [-NH2  or  -NH-]        |  0.4067 |  0.4067

Frag |  1  |  Aliphatic ether  [C-O-C]                  | -0.0232 | -0.0232

Frag |  1  |  Methyl  [-CH3]                            |  0.2451 |  0.2451

Frag |  1  |  -CH2-  [linear]                           |  0.0242 |  0.0242

Frag |  1  |  -CH2-  [cyclic]                           |  0.0963 |  0.0963

Frag |  2  |  -CH -  [cyclic]                           |  0.0126 |  0.0252

Frag |  1  |  Number of fused acyclic rings             |  0.6477 |  0.6477

L Kow|  *  |  Log Kow =  -2.50 (user-entered   )        |  0.3073 | -0.7684

MolWt|  *  |  Molecular Weight Parameter                |         | -0.6264

Const|  *  |  Equation Constant                         |         | -1.5371

============+============================================+=========+=========

  RESULT   |        LOG Bio Half-Life (days)            |         | -1.7248

  RESULT   |            Bio Half-Life (days)            |         | 0.01885

  NOTE     |  Bio Half-Life Normalized to 10 g fish at 15 deg C   |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant):  36.78 /day (10 gram fish)

kM (Rate Constant):  20.68 /day (100 gram fish)

kM (Rate Constant):  11.63 /day (1 kg fish)

kM (Rate Constant):  6.541 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.8931 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.8931 L/kg wet-wt)

  Estimated Log BCF (mid trophic)   =  -0.031  (BCF = 0.9316 L/kg wet-wt)

  Estimated Log BAF (mid trophic)   =  -0.031  (BAF = 0.9316 L/kg wet-wt)

  Estimated Log BCF (lower trophic) =  -0.027  (BCF = 0.9403 L/kg wet-wt)

  Estimated Log BAF (lower trophic) =  -0.027  (BAF = 0.9403 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) =  -0.049  (BCF = 0.8933 L/kg wet-wt)

  Estimated Log BAF (upper trophic) =  -0.049  (BAF = 0.8933 L/kg wet-wt)

Executive summary:

The BCFBAF Program (v3.01) was used to calculate the bioconcentration factor.

SMILES : S1C2C(N)C(=O)N2C(C(=O)O)=C(COC)C1

CHEM   : 7-AMCA

MOL FOR: C9 H12 N2 O4 S1

MOL WT : 244.27

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  -2.50 (user entered)

Equation Used to Make BCF estimate:   Log BCF = 0.50 (Ionic; Log Kow dependent)

Summary Results:

Log BCF (regression-based estimate):  0.50  (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) :  0.0188  (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic):  -0.05  (BAF = 0.893 L/kg wet-wt)

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
3.16 L/kg ww

Additional information