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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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