Registration Dossier
Registration Dossier
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EC number: 259-224-4 | CAS number: 54553-90-1
Basic toxicokinetics
Administrative data
- Endpoint:
- basic toxicokinetics
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Title:
- No information
- Author:
- Anonymous
- Year:
- 2 015
- Bibliographic source:
- BCFBAF v3.01 (Epiweb 4.11)
Materials and methods
Test guideline
- Guideline:
- other: QSAR
- GLP compliance:
- not specified
Test material
- Reference substance name:
- Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
- EC Number:
- 259-224-4
- EC Name:
- Benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
- Cas Number:
- 54553-90-1
- Molecular formula:
- C10H6O8.C9H10N2
- IUPAC Name:
- benzene-1,2,4,5-tetracarboxylic acid, compound with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
Constituent 1
Results and discussion
Main ADME results
- Type:
- other: bio half life (days)
- Results:
- 0.022 days (normalised to 10 g fish @ 15 deg C)
Any other information on results incl. tables
BCFBAF Program (v3.01) Results:
==============================
SMILES : N1(H)(H)(OC(=O)c3c(C(=O)O)cc(C(=O)O)c(C(=O)O)c3)C(c2ccccc2)=NCC1
CHEM : 1,2,4,5-Benzenetetracarboxylic acid, compd. with 4,5-dihydro-2-phenyl
-1H-imidazole (1:1)
MOL FOR: C19 H16 N2 O8
MOL WT : 400.35
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.022 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.14 (BAF = 1.37 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.00
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 | 3 | Aromatic acid [-C(=O)-OH] | 0.0000 | 0.0000
Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032
Frag | 7 | Aromatic-H | 0.2664 | 1.8646
Frag | 2 | -CH2- [cyclic] | 0.0963 | 0.1925
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 2 | Benzene | -0.4277 | -0.8555
L Kow| * | Log Kow = 1.00 (KowWin estimate) | 0.3073 | 0.3074
MolWt| * | Molecular Weight Parameter | | -1.0266
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.6578
RESULT | Bio Half-Life (days) | | 0.02199
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 31.52 /day (10 gram fish)
kM (Rate Constant): 17.73 /day (100 gram fish)
kM (Rate Constant): 9.968 /day (1 kg fish)
kM (Rate Constant): 5.605 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.136 (BCF = 1.369 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.136 (BAF = 1.369 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.135 (BCF = 1.365 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.135 (BAF = 1.365 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.130 (BCF = 1.35 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.130 (BAF = 1.35 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.293 (BCF = 1.963 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.296 (BAF = 1.978 L/kg wet-wt)
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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