Registration Dossier

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:
2015
Bibliographic source:
BCFBAF v3.01 (Epiweb 4.11)

Materials and methods

Test guideline
Guideline:
other: QSAR
GLP compliance:
not specified

Test material

Reference
Name:
Unnamed
Type:
Constituent

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