Benzene-1,2,4,5-tetracarboxylic acid

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:

2010

Bibliographic source:

BCFBAF v3.00 (Epiweb 4.0)

Materials and methods

Test guideline

Guideline:

other: QSAR

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Benzene-1,2,4,5-tetracarboxylic acid

EC Number:

201-879-5

EC Name:

Benzene-1,2,4,5-tetracarboxylic acid

Cas Number:

89-05-4

Molecular formula:

C10H6O8

IUPAC Name:

benzene-1,2,4,5-tetracarboxylic acid

Results and discussion

Main ADME results

Type:

other: bio half life (days)

Results:

0.00916 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(O)c(c(cc(c1C(=O)O)C(=O)O)C(=O)O)c1

CHEM  : 1,2,4,5-Benzenetetracarboxylic acid

MOL FOR: C10 H6 O8

MOL WT : 254.15

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

Summary Results:

 LogBCF(regression-based estimate): 0.50 (BCF= 3.16 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.00916 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): -0.03 (BAF = 0.933 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used byBCFestimates: 0.15

 

Equation Used to MakeBCFestimate:

  LogBCF= 0.50 (Ionic; Log Kow dependent)

 

 

  Estimated LogBCF= 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 | 4 | Aromatic acid  [-C(=O)-OH]              | 0.0000 | 0.0000

 Frag | 2 | Aromatic-H                               | 0.2664 | 0.5328

 Frag | 1 | Benzene                                  | -0.4277 | -0.4277

 L Kow| * | Log Kow =  0.15 (KowWin estimate)       | 0.3073 | 0.0457

 MolWt| * | Molecular Weight Parameter               |        | -0.6517

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -2.0381

  RESULT  |           Bio Half-Life (days)           |        | 0.00916

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 75.67 /day (10 gram fish)

 kM (Rate Constant): 42.55 /day (100 gram fish)

 kM (Rate Constant): 23.93 /day (1 kg fish)

 kM (Rate Constant): 13.46 /day (10 kg fish)

 

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

  Estimated LogBCF(upper trophic) = -0.030 (BCF= 0.933 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = -0.030 (BAF = 0.933 L/kg wet-wt)

  Estimated LogBCF(mid trophic)  = -0.012 (BCF= 0.9736 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = -0.012 (BAF = 0.9736 L/kg wet-wt)

  Estimated LogBCF(lower trophic) = -0.008 (BCF= 0.9819 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = -0.008 (BAF = 0.9819 L/kg wet-wt)

 

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

  Estimated LogBCF(upper trophic) = 0.019 (BCF= 1.044 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 0.019 (BAF = 1.046 L/kg wet-wt)