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EC number: 435-680-1 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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
- 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)
Reference
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)
Description of key information
Key value for chemical safety assessment
- BCF (aquatic species):
- 3.16 L/kg ww
Additional information
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