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Bioaccumulation: aquatic / sediment

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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:
L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression based method
Remarks:
Conc.in environment / dose:70.79
Type:
BAF
Value:
L/kg
Basis:
whole body w.w.
Remarks on result:
other: Arnot-Gobas (upper trophic)
Remarks:
Conc.in environment / dose:509
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) : 1.32 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.71 (BAF = 509 L/kg wet-wt)

Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.78

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) : 1.32 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.71 (BAF = 509 L/kg wet-wt)

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

 Biotransformation Half-Life (days) : 1.32 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.71 (BAF = 509 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 Sodium dodecylbenzenesulfonate 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 2.71 (BAF = 509 L/kg wet-wt) using the Arnot-Gobas upper trophic method.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
other: published data
Adequacy of study:
key study
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
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.
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 305 B (Bioaccumulation: Semi-static Fish Test)
GLP compliance:
no
Radiolabelling:
yes
Vehicle:
no
Test organisms (species):
Leuciscus idus melanotus
Details on test organisms:
SPECIES #
(NAME): 4752 Leuciscus idus ssp. melanotus
(Carp)
AGE: NR
LIFE STAGE: not reported, unknown
COMMENT: 5-6 CM, 1.5 G
Route of exposure:
aqueous
Test type:
semi-static
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
3 d
Hardness:
160-170 mg/l CAO
Test temperature:
20 -25 deg.C
pH:
NR
Nominal and measured concentrations:
TEST CONCENTRATION
CHEM ANAL. METHOD: measured
UNIT OF MEASURE: ug/L micrograms per liter

TYPE VALUE RANGE STANDARD CONC (ug/L) ION
A 48 NR TO NR 48 ug/L NR
Type:
BCF
Value:
130 L/kg
Basis:
other: Accumulation
Remarks on result:
other: Conc.in environment / dose:48 microgram/L
Details on results:
Bioconcentrations of total Dodecylbenzenesulfonic acid, Sodium salt in Leuciscus idus ssp. melanotus were investigated during 3 days. At 3 days, total Dodecylbenzenesulfonic acid, Sodium salt bioconcentration factors (BCFs) for the species Leuciscus idus ssp. melanotus was 130.
Validity criteria fulfilled:
yes
Conclusions:
Bioconcentrations of total Dodecylbenzenesulfonic acid, Sodium salt in Leuciscus idus ssp. melanotus were investigated during 3 days. At 3 days, total Dodecylbenzenesulfonic acid, Sodium salt bioconcentration factors (BCFs) for the species Leuciscus idus ssp. melanotus was 130.
Endpoint:
bioaccumulation in aquatic species, other
Type of information:
other: published data
Adequacy of study:
supporting study
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
significant methodological deficiencies
Qualifier:
no guideline followed
Principles of method if other than guideline:
This test was carried out as described by Korte et al(Chemosphere 7, No.1, 79(1978)).
GLP compliance:
not specified
Radiolabelling:
yes
Test organisms (species):
Chlorella fusca
Details on test organisms:
The green alga, Chlorella fusca, was cultured in the laboratory.
Route of exposure:
aqueous
Test type:
static
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
24 h
Nominal and measured concentrations:
50 microgram/L
Details on estimation of bioconcentration:
1. Bioaccumulation test : BF value is the arithmetic mean of at least two independent determinations.2. Calculations : The bioaccumulation factor(BF) is calculated by dividing the chemical concentation of the alga(microgram/g) by the final concentration in water(microgram/mL) after 24h. The caculated BF values are expressed on the basis of wet weight of the algae, 1mg dry weight of algae was found to be equal to 5mg wet weight.
Type:
BCF
Value:
64
Basis:
other: Experiment
Remarks on result:
other: Conc.in environment / dose:50 microgram/L
Type:
BCF
Value:
7
Basis:
other: Calculation
Remarks on result:
other: Conc.in environment / dose:50 microgram/L
Details on results:
The BCF for sodium dodecylbenzenesulfonate has been experimentally determined to be 64 and calculated to be 107. These experimental and estimated BCF values suggest that bioconcentration of sodium dodecylbenzene sulfonate in aquatic organisms will not be an important fate process.
Conclusions:
The BCF for sodium dodecylbenzenesulfonate has been experimentally determined to be 64 and calculated to be 107. These experimental and estimated BCF values suggest that bioconcentration of sodium dodecylbenzene sulfonate in aquatic organisms will not be an important fate process.

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 Sodium dodecylbenzenesulfonate 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 Sodium dodecylbenzenesulfonate 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 : O([Na])S(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC

CHEM  : Benzenesulfonic acid, dodecyl-, sodium salt

MOL FOR: C18 H29 O3 S1 Na1

MOL WT : 348.48

 

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

Summary Results:

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

 Biotransformation Half-Life (days) : 1.32 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.71 (BAF = 509 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 4.78

 

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)