Calcium dodecylbenzenesulphonate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: (Q)SAR method with established scientific validity

Qualifier:

no guideline followed

Principles of method if other than guideline:

BCFBAF v3.01 in EPI Suite (v4.1)

GLP compliance:

no

Remarks:

not applicable

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: QSAR model

Route of exposure:

other: QSAR model

Test type:

other: QSAR model

Water / sediment media type:

not specified

Remarks:

freshwater

Hardness:

QSAR model

Test temperature:

QSAR model

pH:

QSAR model

Dissolved oxygen:

QSAR model

TOC:

QSAR model

Salinity:

QSAR model

Nominal and measured concentrations:

QSAR model

Reference substance (positive control):

not required

Type:

BCF

Value:

70.79 L/kg

Basis:

whole body w.w.

Remarks on result:

other: regression based method

Remarks:

Conc.in environment / dose:70.79

Type:

BAF

Value:

548 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Arnot-Gobas (upper trophic)

Remarks:

Conc.in environment / dose:548

Details on results:

--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.44 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.74 (BAF = 548 L/kg wet-wt)

BCF (Bioconcentration Factor):

Log Kow (estimated) : 14.13
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.77 (user entered)

Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)


Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)

Reported statistics:

Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 1.44 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.74 (BAF = 548 L/kg wet-wt)

Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 1.44 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.74 (BAF = 548 L/kg wet-wt)

Validity criteria fulfilled:

yes

Conclusions:

QSAR estimation using the BCFBAF v3.01 of the EPISUITE 4.1 indicate that the BCF of Calcium dodecylbenzenesulphonate is 70.79 L/kgwwt. This is well below the threshold for Bioaccumulation (B) for the PBT determination.

Executive summary:

Bioconcentration/bioaccumulation was estimated using QSAR estimation software (EPISUITE v4.1 BCFBAF v3.01), in accordance with REACH Annex XI. The estimated log BCF is 1.850 (BCF = 70.79 L/kg wet-wt) using the regression-based method. The estimated log BAF is 2.74 (BAF = 548 L/kg wet-wt) using the Arnot-Gobas upper trophic method.

Reference 2

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Justification for type of information:

Dodecylbenzene sulfonic acids (CAS# 27176-87-0 , EC Number; 248-289-4) ) is a very close analogue of Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) and the dissociated acid it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution

Reason / purpose for cross-reference:

read-across source

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)

GLP compliance:

not specified

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

Pimephales promelas

Details on test organisms:

- fathead minnows (Pimephales promelas, length 29.2 mm (3.0), weight 0.19 g (0.053)) - channel catfish (Ictalurus punctatus, length 88.6 mm, weight 4.79 g (1.29))- amphipod (Hyalella azteca, weight 0.0027 g)

Route of exposure:

aqueous

Test type:

static

Water / sediment media type:

natural water: freshwater

Hardness:

140 mg/L as CaCO3

Test temperature:

18 degree C

pH:

7.8–8.3

Dissolved oxygen:

8.1

TOC:

7.2

Details on test conditions:

Bioconcentration was investigated in a 32-day exposure to all concentrations(0.126, 0.293, 0.927, mg/L(measured)) of C12 LAS. During the eight-day exposure, bluegill sunfish, fathead minnow, channel catfish, Corbicula, Elimia, and Hyalella were exposed to a nominal concentration of 0.3 mg/L which is approximately 10-20% of the C12LAS LC50 values (this study). This portion of the study was conducted between days 7 and 15 (days 49 and 53 channel catfish) of the ESF exposure, when 30 organisms per species (60 for Hyalella) were transferred from the control stream, where they were acclimating to stream flow, into the appropriate exposure stream or control. On exposure days 0, 1, 2, 4, and 8, five individuals of each species (10 for Hyalella) were removed, measured for length (except Hyalella and Elimia) and wet weight, and frozen for LAS and dry weight analyses. Organisms were also removed from the test on day 32, the end of the toxicity phase of the study. These organisms were analyzed for LAS to understand bioconcentration and body burdens after a longer exposure to a wider range of C12LAS concentrations.

Nominal and measured concentrations:

0.126, 0.293, 0.927 mg/L (measured)

Details on estimation of bioconcentration:

Bioconcentration factors (BCF) were based on the ratio of measured body burdens to measured water concentrations. Effect of isomer distribution and exposure concentration on BCF values were determined using analysis of covariance (ANCOVA). Differences in BCF values among species were determined by ANCOVA with the Tukey- Kramer multiple comparison of least squares mean test. LC50 values were determined using the Binomial or Probit methods. LBB50 (body burden associated with 50% mortality) were estimated from the BCF times LC50 based on the exposure concentration closest to the LC50 value. Probit (Finney 1971) (mortality data) or the nonlinear iterative technique of Bruce and Versteeg (1992) (continuous data) were used to determine the EC20 and EBB20 values; where EC20 refers to the effective concentration in water that reduces the biological endpoint 20% relative to control levels and EBB20 refers to the body burden concentration at which the biological endpoint was reduced 20%. Single species distributional parameters were estimated as described in Versteeg et al. (1999) using a log-logistic distribution. All statistical analyses used SAS release 6.12 (SAS Institute, Cary, NC, USA).

Type:

BCF

Value:

96 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Fathead minnows (Pimephales promelas)

Remarks:

Conc.in environment / dose:0.126

Type:

BCF

Value:

79 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Fathead minnows (Pimephales promelas)

Remarks:

Conc.in environment / dose:0.293 mg/L

Type:

BCF

Value:

65 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Fathead minnows (Pimephales promelas)

Remarks:

Conc.in environment / dose:0.927 mg/L

Type:

BCF

Value:

104 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Channel catfish (Ictalurus punctatus)

Remarks:

Conc.in environment / dose:0.126 mg/L

Type:

BCF

Value:

72 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Channel catfish (Ictalurus punctatus)

Remarks:

Conc.in environment / dose:0.293 mg/L

Type:

BCF

Value:

42 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Channel catfish (Ictalurus punctatus)

Remarks:

Conc.in environment / dose:0.927 mg/L

Type:

BCF

Value:

119 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Amphipod (Hyalella azteca)

Remarks:

Conc.in environment / dose:0.126 mg/L

Type:

BCF

Value:

36 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Amphipod (Hyalella azteca)

Remarks:

Conc.in environment / dose:0.293 mg/L

Type:

BCF

Value:

66 L/kg

Basis:

whole body w.w.

Remarks on result:

other: Amphipod (Hyalella azteca)

Remarks:

Conc.in environment / dose:0.927 mg/L

Validity criteria fulfilled:

yes

Conclusions:

Bioconcentrations of total C12LAS in fathead minnows (Pimephales promelas), channel catfish (Ictalurus punctatus), and the amphipod (Hyalella azteca) were investigated during 32 days. At 32 days, total C12LAS bioconcentration factors (BCFs) for the three species ranged from 36 to 119.

Description of key information

An estimated BCF is 70.79 by BCFWIN Model based on log Kow =4.78 (US EPA, 2011). Bioconcentrations of total C12-LAS in fathead minnows (Pimephales promelas), channel catfish (Ictalurus punctatus), andamphipod (Hyalella azteca) were investigated during 32 days. At 32 days, total C12-LAS bioconcentration factors (BCFs) for the three species ranged from 36 to 119 (Versteeg and Rawlings, 2003).These experimental and estimated BCF values suggest that Calcium dodecylbenzenesulphonate has a low potential for bioaccumulation.
 

Key value for chemical safety assessment

BCF (aquatic species):

70.79 L/kg ww

Additional information

An estimated BCF is 70.79 by BCFWIN Model based on log Kow =4.78 (US EPA, 2011). Bioconcentrations of total C12-LAS in fathead minnows (Pimephales promelas), channel catfish (Ictalurus punctatus), andamphipod (Hyalella azteca) were investigated during 32 days. At 32 days, total C12-LAS bioconcentration factors (BCFs) for the three species ranged from 36 to 119 (Versteeg and Rawlings, 2003).These experimental and estimated BCF values suggest that Calcium dodecylbenzenesulphonate

 has a low potential for bioaccumulation.

 

This substance has a limited potential to bioaccumulate (based on log Kow used by BCF estimates: 4.78, and predicted bioconcentration factors, log BCF = 1.850 (EPIWIN/BCF Program).

The estimated BCF of 70.79 L/kg wet-wt was measured by calculation from EPI SuiteTM v4.1 Program.

These values would suggest very low bioaccumulation potential.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

 

   

BCFBAF Program (v3.01) Results:

 

SMILES : CCCCCCCCCCCCc1ccc(S(=O)(=O)O[Ca]OS(=O)(=O)c2ccc(CCCCCCCCCCCC)cc2)cc1

CHEM  : Benzenesulfonic acid, dodecyl-, calcium salt

MOL FOR: C36 H58 O6 S2 Ca1

MOL WT : 691.06 

 

 

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

Summary Results:

 Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) : 1.44 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.74 (BAF = 548 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.77

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

 

  Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)