Registration Dossier

Diss Factsheets

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 v3.00 (Epiweb 4.0)

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
Benzoin
EC Number:
204-331-3
EC Name:
Benzoin
Cas Number:
119-53-9
Molecular formula:
C14H12O2
IUPAC Name:
2-hydroxy-1,2-diphenylethanone

Results and discussion

Main ADME results
Type:
other: bio half life (days)
Results:
0.0296 days (normalised to 10 g fish @ 15 deg C)

Any other information on results incl. tables

See also attached Episuite data

BCFBAF Program (v3.00) Results:

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

SMILES : O=C(c(cccc1)c1)C(O)c(cccc2)c2

CHEM  : Ethanone, 2-hydroxy-1,2-diphenyl-

MOL FOR: C14 H12 O2

MOL WT : 212.25

--------------------------------- BCFBAF v3.00 --------------------------------

Summary Results:

 LogBCF(regression-based estimate): 0.23 (BCF= 1.7 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.0296 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 0.76 (BAF = 5.72 L/kg wet-wt)

 

Log Kow (experimental): 2.13

Log Kow used byBCFestimates: 2.13

 

Equation Used to MakeBCFestimate:

  LogBCF= 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      Ketone (aromatic connection)  -0.585

      Aromatic ring-CH-OH            -0.256

 

  Estimated LogBCF= 0.232 (BCF= 1.705 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

 Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616

 Frag | 1 | Ketone  [-C-C(=O)-C-]                   | -0.1801 | -0.1801

 Frag | 2 | Unsubstituted phenyl group (C6H5-)       | -0.6032 | -1.2064

 Frag | 1 | Aromatic-CH                              | -0.4629 | -0.4629

 Frag | 10 | Aromatic-H                               | 0.2664 | 2.6638

 Frag | 2 | Benzene                                  | -0.4277 | -0.8555

 L Kow| * | Log Kow =  2.13 (experimental  )       | 0.3073 | 0.6546

 MolWt| * | Molecular Weight Parameter               |        | -0.5443

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -1.5293

  RESULT  |           Bio Half-Life (days)           |        | 0.02956

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 23.45 /day (10 gram fish)

 kM (Rate Constant): 13.19 /day (100 gram fish)

 kM (Rate Constant): 7.416 /day (1 kg fish)

 kM (Rate Constant): 4.17 /day (10 kg fish)

 

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

  Estimated LogBCF(upper trophic) = 0.758 (BCF= 5.724 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.758 (BAF = 5.724 L/kg wet-wt)

   Estimated LogBCF(mid trophic)  = 0.758 (BCF= 5.729 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 0.758 (BAF = 5.729 L/kg wet-wt)

  Estimated LogBCF(lower trophic) = 0.748 (BCF= 5.594 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 0.748 (BAF = 5.595 L/kg wet-wt)

 

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

  Estimated LogBCF(upper trophic) = 1.185 (BCF= 15.32 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.197 (BAF = 15.75 L/kg wet-wt)

Applicant's summary and conclusion

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