1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-nitrobenzene

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2014

Materials and methods

Test guideline

Guideline:

other: calculation

Principles of method if other than guideline:

Calculation of the BCF-value with the EpiSuite 4.11-Software, based on structure and the measured log Pow of 4.3.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

c1(cc(c(cc1OC(F)(F)C(F)C(F)(F)F)Cl)[N+]([O-])=O)Cl

IUPAC Name:

c1(cc(c(cc1OC(F)(F)C(F)C(F)(F)F)Cl)[N+]([O-])=O)Cl

Results and discussion

Bioaccumulation factor

Type:

BCF

Value:

319 L/kg

Basis:

whole body w.w.

Any other information on results incl. tables

SMILES : c1(cc(c(cc1OC(F)(F)C(F)C(F)(F)F)CL)N(=O)(=O))CL

CHEM  :

MOL FOR: C9 H3 CL2 F6 N1 O3

MOL WT : 358.03

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

Summary Results:

 Log BCF (regression-based estimate): 2.50 (BCF = 319 L/kg wet-wt)

 Biotransformation Half-Life (days) : 24.9 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 3.34 (BAF = 2.18e+003 L/kg wet-wt)

 

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

BCF (Bioconcentration Factor):

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

Log Kow (estimated) : 5.47

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.30 (user entered)

 

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 = 2.504 (BCF = 319.3 L/kg wet-wt)

 

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

Whole Body Primary Biotransformation Rate Estimate for Fish:

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

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

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

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

 Frag | 2 | Aromatic chloride  [-CL]                | 0.3778 | 0.7557

 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

 Frag | 1 | Aromatic nitro [-NO2]                   | -0.0218 | -0.0218

 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | -0.0694 | -0.0694

 Frag | 1 | Trifluoromethyl group  [-CF3]           | -0.1881 | -0.1881

 Frag | 6 | Fluorine [-F]                           | 0.2759 | 1.6552

 Frag | 2 | Aromatic-H                               | 0.2664 | 0.5328

 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912

 Frag | 1 | o-Chloro / Mono-aromatic ether           | 0.7828 | 0.7828

 Frag | 1 | Benzene                                  | -0.4277 | -0.4277

 L Kow| * | Log Kow =  4.30 (user-entered  )       | 0.3073 | 1.3216

 MolWt| * | Molecular Weight Parameter               |        | -0.9181

 Const| * | Equation Constant                        |        | -1.5371

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

  RESULT  |       LOG Bio Half-Life (days)           |        | 1.3962

  RESULT  |           Bio Half-Life (days)           |        |   24.9

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.02784 /day (10 gram fish)

 kM (Rate Constant): 0.01566 /day (100 gram fish)

 kM (Rate Constant): 0.008804 /day (1 kg fish)

 kM (Rate Constant): 0.004951 /day (10 kg fish)

 

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

  Estimated Log BCF (upper trophic) = 3.225 (BCF = 1678 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.339 (BAF = 2181 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 3.085 (BCF = 1217 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 3.175 (BAF = 1498 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 3.037 (BCF = 1088 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.122 (BAF = 1325 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = 3.300 (BCF = 1995 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.850 (BAF = 7073 L/kg wet-wt)