Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Modelled data using BCFBAF v. 3.01.

Data source

Reference
Reference Type:
grey literature
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
no guideline followed
Version / remarks:
Modelled data.
Principles of method if other than guideline:
Modelled results using EPA BCFBAF v. 3.01 model.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
421-920-2
EC Name:
-
Cas Number:
154862-43-8
Molecular formula:
C53-H58-O6-P2
IUPAC Name:
3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
Radiolabelling:
no

Sampling and analysis

Details on sampling:
Calculated data.

Test solutions

Vehicle:
no
Details on preparation of test solutions, spiked fish food or sediment:
Calculated data.

Test organisms

Test organisms (species):
not specified
Details on test organisms:
Modelled results based on EpiSuite 4, BCFBAF 3.01.

Study design

Route of exposure:
other: modelled data
Justification for method:
other: modelled data
Test type:
other: modelled data
Water / sediment media type:
other: modelled data

Test conditions

Hardness:
Not specified.
Test temperature:
Not specified.
pH:
Not specified.
Dissolved oxygen:
Not specified.
TOC:
Not specified.
Salinity:
Not specified.
Conductivity:
Not specified.
Reference substance (positive control):
no

Results and discussion

Bioaccumulation factor
Temp.:
25 °C
pH:
7
Type:
BCF
Value:
6.94 L/kg
Basis:
other: modelled data
Calculation basis:
steady state
Remarks on result:
not measured/tested

Any other information on results incl. tables

BCFBAF Program (v3.01) Results:

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

SMILES : O4P(Oc1ccc(cc1C(c2ccccc2)(C)C)C(c3ccccc3)(C)C)OCC5(C4)COP(OC5)Oc6ccc(

        cc6C(c7ccccc7)(C)C)C(c8ccccc8)(C)C

CHEM  : Doverphos S-9228

MOL FOR: C53 H58 O6 P2

MOL WT : 853.00

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

Summary Results:

 Log BCF (regression-based estimate): 0.84 (BCF = 6.94 L/kg wet-wt)

 Biotransformation Half-Life (days) : 8.59e+003 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.92 (BAF = 82.3 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 13.70

 

Equation Used to Make BCF estimate:

  Log BCF = -0.49 log Kow + 7.554 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 0.841 (BCF = 6.937 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

 Frag | 5 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.4921

 Frag | 4 | Unsubstituted phenyl group (C6H5-)       | -0.6032 | -2.4128

 Frag | 26 | Aromatic-H                               | 0.2664 | 6.9258

 Frag | 8 | Methyl [-CH3]                           | 0.2451 | 1.9608

 Frag | 4 | -CH2- [cyclic]                          | 0.0963 | 0.3850

 Frag | 1 | Number of fused acyclic rings            | 0.6477 | 0.6477

 Frag | 6 | Benzene                                  | -0.4277 | -2.5664

 L Kow| * | Log Kow = 13.70 (KowWin estimate)       | 0.3073 | 4.2105

 MolWt| * | Molecular Weight Parameter               |        | -2.1874

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | 3.9341

  RESULT  |           Bio Half-Life (days)           |        |   8591

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 8.068e-005 /day (10 gram fish)

 kM (Rate Constant): 4.537e-005 /day (100 gram fish)

 kM (Rate Constant): 2.551e-005 /day (1 kg fish)

 kM (Rate Constant): 1.435e-005 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.9092 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.915 (BAF = 82.29 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = -0.019 (BCF = 0.9561 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.557 (BAF = 36.09 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = -0.014 (BCF = 0.9682 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.283 (BAF = 19.2 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.91 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.941 (BAF = 87.29 L/kg wet-wt)

 

Applicant's summary and conclusion

Conclusions:
Based on regression-based estimate from the BCFBAF version 3.01 model, the is BCF = 6.94 L/kg wet-wt.
Executive summary:

Based on regression-based estimate from the BCFBAF version 3.01 model, the is BCF = 6.94 L/kg wet-wt.