Sodium hydrogen-5-sulphoisophthalate

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2013

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The QSAR model of Arnot and Gobas (2003) was used to calculate BCF/BAF values based on the calculated LogKow value for the subject meaterial. The model has also been modified to correct for biotransformation rates. This model is a generally well-accepted method for estimating BCF/BAF values.

Data source

Reference

Reference 1

Reference Type:

publication

Title:

A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs

Author:

Arnot JA and Gobas FAPC

Year:

2003

Bibliographic source:

QSAR and Combinatorial Science 22:337-345.

Reference 2

Reference Type:

publication

Title:

A database of fish biotransformation rates for organic chemicals

Author:

Arnot JA, Mackay D, Parkerton, TF and Bonnell M

Year:

2008

Bibliographic source:

Environmental Toxicology and Chemistry 27(11):2263-2270.

Reference 3

Reference Type:

other:

Title:

EPI Suite(TM) ver 4.1 - BCFBAF Module

Author:

US EPA

Bibliographic source:

program available from: US EPA Office of Pollution Prevention and Toxics

Materials and methods

Principles of method if other than guideline:

Based on a well recognized and accepted QSAR methodology of Arnot and Gobas (2003).

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Sodium hydrogen-5-sulphoisophthalate

EC Number:

228-845-2

EC Name:

Sodium hydrogen-5-sulphoisophthalate

Cas Number:

6362-79-4

Molecular formula:

C8H6O7S.Na

IUPAC Name:

Sodium 3,5-dicarboxybenzenesulfonate

Test material form:

other: not applicable

Radiolabelling:

no

Test organisms

Test organisms (species):

other: fish, unspecified species

Study design

Route of exposure:

aqueous

Water / sediment media type:

natural water: freshwater

Results and discussion

Bioaccumulation factor

Bioaccumulation factor 1

Type:

BCF

Value:

0.894 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - biotransformation assumed and value is for an upper trophic level fish

Remarks:

Conc.in environment / dose:n/a

Bioaccumulation factor 2

Type:

BAF

Value:

0.894 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - biotransformation assumed and value is for an upper trophic level fish

Remarks:

Conc.in environment / dose:n/a

Bioaccumulation factor 3

Type:

BCF

Value:

0.897 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - no biotransformation assumed

Remarks:

Conc.in environment / dose:n/a

Bioaccumulation factor 4

Type:

BAF

Value:

0.897 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Calculated with BCFBAF computer program - no biotransformation assumed

Remarks:

Conc.in environment / dose:n/a

Any other information on results incl. tables

Estimated Log BCF = 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 | 1 | Aromatic acid  [-C(=O)-OH]              | 0.0000 | 0.0000

 Frag | 1 | Sulfonic acid / salt -> aromatic attach  | 0.0248 | 0.0248

 Frag | 3 | Aromatic-H                               | 0.2664 | 0.7991

 Frag | 1 | Benzene                                  | -0.4277 | -0.4277

 L Kow| * | Log Kow = -1.40 (KowWin estimate)       | 0.3073 | -0.4310

 MolWt| * | Molecular Weight Parameter               |        | -0.6877

 Const| * | Equation Constant                        |        | -1.5058

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

  RESULT  |       LOG Bio Half-Life (days)           |        | -2.2596

  RESULT  |           Bio Half-Life (days)           |        |0.005501

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

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

 

Biotransformation Rate Constant:

 kM (Rate Constant): 125 /day (10 gram fish) **

 kM (Rate Constant): 70.29 /day (100 gram fish) **

 kM (Rate Constant): 39.53 /day (1 kg fish) **

 kM (Rate Constant): 22.23 /day (10 kg fish) **

 

** Predicted value exceeds theoretical whole body maximum value.

   kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish

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

  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8938 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8938 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = -0.030 (BCF = 0.9324 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = -0.030 (BAF = 0.9324 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9411 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = -0.026 (BAF = 0.9411 L/kg wet-wt)

 

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

  Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8972 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = -0.047 (BAF = 0.8973 L/kg wet-wt)

 

Applicant's summary and conclusion

Conclusions:

The subject material is not expected to bioconcentrate within upper trophic level aquatic fish species.

Executive summary:

Using the methodology of Arnot and Gobas (2003), the calculated BCF values for an upper trophic level fish were 0.8972 L/kg wet-wt (assuming no biotransformation) and 0.8938 L/kg wet-wt. (assuming biotransformation). The calculated BAF values for an upper trophic level fish were 0.8973 L/kg wet-wt (either with or without biotransformation included).