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:
2010
Bibliographic source:
BCFBAF v3.01 (Epiweb 4.1)

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:
0.216 days (normalised to 10 g fish @ 15 deg C)

Any other information on results incl. tables

BCFBAF Program (v3.01) Results:

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

SMILES : N(=C(NC1)c(cccc2)c2)C1

CHEM : 1H-Imidazole, 4,5-dihydro-2-phenyl-

MOL FOR: C9 H10 N2

MOL WT : 146.19

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

Summary Results:

Log BCF (regression-based estimate): 1.28 (BCF = 19.2 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.216 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.34 (BAF = 21.8 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.45

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 1.284 (BCF = 19.22 L/kg wet-wt)

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032

Frag | 5 | Aromatic-H | 0.2664 | 1.3319

Frag | 2 | -CH2- [cyclic] | 0.0963 | 0.1925

Frag | 1 | Benzene | -0.4277 | -0.4277

L Kow| * | Log Kow = 2.45 (KowWin estimate) | 0.3073 | 0.7531

MolWt| * | Molecular Weight Parameter | | -0.3749

Const| * | Equation Constant | | -1.5058

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

RESULT | LOG Bio Half-Life (days) | | -0.6654

RESULT | Bio Half-Life (days) | | 0.2161

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

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

Biotransformation Rate Constant:

kM (Rate Constant): 3.208 /day (10 gram fish)

kM (Rate Constant): 1.804 /day (100 gram fish)

kM (Rate Constant): 1.014 /day (1 kg fish)

kM (Rate Constant): 0.5705 /day (10 kg fish)

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

Estimated Log BCF (upper trophic) = 1.338 (BCF = 21.8 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.338 (BAF = 21.8 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 1.229 (BCF = 16.94 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 1.229 (BAF = 16.95 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 1.189 (BCF = 15.44 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 1.189 (BAF = 15.44 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 1.492 (BCF = 31.03 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.512 (BAF = 32.49 L/kg wet-wt)

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): no bioaccumulation potential based on study results