Imidazolium compounds, 2-C17-unsatd.-alkyl-1-(2-C18-unsatd. amidoethyl)-4,5-dihydro-N-methyl, Me sulfates

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

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

Adequacy of study:

supporting study

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

secondary literature

Principles of method if other than guideline:

not specified method, flow through test with bluegill sunfish

Route of exposure:

aqueous

Test type:

flow-through

Key result

Type:

BCF

Value:

ca. 10.7 dimensionless

Quotation from NICNAS-report (p. 9):

 

9.3.2. Bioaccumulation in aquatic species, preferably fish (Dynamic Corporation 1987, Connell DW 1989)

Analogue: The following data for Varisoft 475 is provided in a summarised form.

„The relatively high molecular weight and charged nature of the notified chemical indicate that it is unlikely to bioaccumulate (Connell DW 1989). It is noted that, for the analogue Varisoft 475, a bioconcentration factor of 10.7 is said to have been measured for bluegill sunfish, exposed to 8.8 g/L of the substance in a flow through system (Dynamic Corporation 1987), again no further details were provided).“

Reference 2

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Qualifier:

no guideline followed

Principles of method if other than guideline:

The authors collected measured BCF (sources: AQUIRE, CITI, HSDB and EFDB), log Kow (sources: MEDCHEM 'star list', Sangster's LOGKOW DATABANK or sources referenced in the EFDB or KOWWIN estimates), and pKa values for ionizing substances (sources: SRC's PHYSPROP database, compilation of Perrin and Serjeant and Dempsey and reference handbooks such as Handbook of Organic Chemistry, the Handbook of Chemistry and Physics and other sources cited in the EFDB or calculated using pKalc 3.1 software or SPARC. The database of 694 compounds with recommended BCF values contained 84 compounds defined as ionic, including carboxylic acids, sulfonic acids, and quaternary ammonium compounds. Based on the correlation of measured log BCF values and log Kow, log BCF values were deduced. The results were used to develop the computer program BCFWIN. BCFBAF Program is an update and expansion of the previous BCFWIN Program that was part of the EPI Suite version 3.20. BCFBAF v3.01 was used to calculate the BCF values for the substance.

GLP compliance:

no

Radiolabelling:

no

Test organisms (species):

other: fish

Route of exposure:

aqueous

Test type:

other: calculation

Water / sediment media type:

natural water: freshwater

Reference substance (positive control):

not required

Key result

Type:

BCF

Value:

1

Remarks on result:

other: Arnot-Gobas calcula-tion method (upper trophic)

Key result

Type:

BCF

Value:

71

Remarks on result:

other: unit: L/kg wet-wt (regression-based calculation method)

The authors collected measured BCF (sources: AQUIRE, CITI, HSDB and EFDB), log Kow (sources: MEDCHEM 'star list', Sangster's LOGKOW DATABANK or sources referenced in the EFDB or KOWWIN estimates), and pKa values for ionizing substances (sources: SRC's PHYSPROP database, compilation of Perrin and Serjeant and Dempsey and reference handbooks such as Handbook of Organic Chemistry, the Handbook of Chemistry and Physics and other sources cited in the EFDB or calculated using pKalc 3.1 software or SPARC). The database of 694 compounds with recommended BCF values contained 84 compounds defined as ionic, including carboxylic acids, sulfonic acids, and quaternary ammonium compounds. Based on the correlation of measured log BCF values and log Kow, log BCF values were deduced. The results were used to develop the computer program BCFWIN. BCFBAF Program is an update and expansion of the previous BCFWIN Program that was part of the EPI Suite version 3.20. BCFBAF v3.01 was used to calculate the BCF values for oleic-acid based IQAC, DMS quaternised.

Validity criteria fulfilled:

not applicable

Conclusions:

The calculation of BCFs via BCFWIN v2.15 for oleic-acid based IQAC, DMS quaternised yielded values in the range between 1 (Arnot-Gobas calculation method (upper trophic)) and 71 L/kg wet-wt (regression-based calculation method). Based on the calculated BCFs a low potential for bioaccumulation is to be expected for oleic-acid based IQAC, DMS quaternised.

Executive summary:

The authors collected measured BCF (sources: AQUIRE, CITI, HSDB and EFDB), log Kow (sources: MEDCHEM 'star list', Sangster's LOGKOW DATABANK or sources referenced in the EFDB or KOWWIN estimates), and pKa values for ionizing substances (sources: SRC's PHYSPROP database, compilation of Perrin and Serjeant and Dempsey and reference handbooks such as Handbook of Organic Chemistry, the Handbook of Chemistry and Physics and other sources cited in the EFDB or calculated using pKalc 3.1 software or SPARC). The database of 694 compounds with recommended BCF values contained 84 compounds defined as ionic, including carboxylic acids, sulfonic acids, and quaternary ammonium compounds. Based on the correlation of measured log BCF values and log Kow, log BCF values were deduced. The results were used to develop the computer program BCFWIN. BCFBAF Program is an update and expansion of the previous BCFWIN Program that was part of the EPI Suite version 3.20. BCFBAF v3.01 was used to calculate the BCF values for oleic-acid based IQAC, DMS quaternised.

Reference 3

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

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

Adequacy of study:

supporting study

Study period:

November 1978 - December 1978

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Justification for type of information:

requested from ECHA final decision on substance evaluation

Qualifier:

according to guideline

Version / remarks:

Work was done according to Japanese law on new chemicals and the methods to test the biodegradability and bioaccumulation of chemical substances (status 1978)

Principles of method if other than guideline:

not specified method, flow through test with bluegill sunfish

GLP compliance:

no

Specific details on test material used for the study:

Chemical name: Imidazolium compounds, 4,5-dihydro-2-(hydrogenated nortallow alkyl)-1-[2-(hydrogenated tallow amido)ethyl]-1-methyl, Me sulfates
Source, batch no.: Ashland Chemical Radio Synthesis Laboratory: 3275.115
Code: K0073.01
Label position: Methyl
Specific activity: 2.05 mCi/g
Radiochemical purity: 90.8%
Chemical purity: 92.9%
NMR/IR Spectrum identical to commercial Varisoft 445

Radiolabelling:

yes

Details on sampling:

Triplicate 5.0 ml water samples were collected from the treatment aquarium in accordance to the protocol, i.e., days 1 and 2 of equilibration and days 0 (0, 1, 6 and 12 hour),1, 2 and 5 of exposure. Triplicate 5.0 ml control water samples were collected at the beginning and end of testing. Four bluegill were collected from the treatment aquarium in accordance to the protocol. Four bluegill were collected from the control aquarium at the beginning and end of the study to quantitate background radiation in the fish.

Vehicle:

no

Details on preparation of test solutions, spiked fish food or sediment:

nominal exposure concentration: 10 µg/lPREPARATION AND APPLICATION OF TEST SOLUTION (especially for difficult test substances)
- Method: flow-through system
- Controls: well water
- Evidence of undissolved material (e.g. precipitate, surface film, etc): no

Test organisms (species):

Lepomis macrochirus

Details on test organisms:

Length:5.1+- 0.5 cm
Wet Weight: 1.5 +-0.5 g
Source:
TEST ORGANISM
- Common name: Bluegill
- Strain: Lepomis macrochirus
- Source: Commercial Hatchery
- Length at study initiation (length definition, mean, range and SD): 5.1+- 0.5 cm
- Weight at study initiation (mean and range, SD): 1.5 +-0.5 g

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

other: well water

Total exposure / uptake duration:

5 d

Total depuration duration:

14 d

Hardness:

week1: 26.0 mg/L CaCO3
week 2: 27.0 mg/L CaCO3
week 3: 27.0 mg/L CaCO3

Test temperature:

18.5-20 °C

pH:

control: 7.0-7.45
treatment: 6.6-7.35

Dissolved oxygen:

control: 8.0-9.4 mg/L
treatment: 6.5-10.6 mg/L

TOC:

no data

Salinity:

no data

Conductivity:

no data

Details on test conditions:

Well water was delivered to the aquaria by a modified, intermittent flow, proportional diluter. A chemical introduction system, comprised of an injector mechanism and a 50 ml gas-tight glass syringe was positioned over the treatment aquarium such that with each cycling of the diluter, the calibrated volume of stock (53 µl) was thoroughly mixed with 1 liter of well water, resulting in a nominal concentration of 0.01 mg/L 14C-K0073.01.
Test chambers of 50 l, glass aquaria were used.
The control aquarium received only well water with each cycling of the diluter.

Nominal and measured concentrations:

nominal concentration: 0.01 mg/L
measured 14C-residue concentration: 8.8 +-0.7 µg/L K0073.01

Reference substance (positive control):

no

Key result

Type:

BCF

Value:

ca. 10.9 dimensionless

Key result

Elimination:

yes

Parameter:

DT50

Depuration time (DT):

51 h

Key result

Rate constant:

other: uptake rate constant (ppb/ppb/hr)

Value:

0.147

Key result

Rate constant:

other: elimination rate constant (hr-1)

Value:

0.013

Validity criteria fulfilled:

not specified

Conclusions:

Calculated uptake and elimination rate constants were 0.1474 +- 0.262 and 0.0135 +- 0.0028 respectively. The equilibrium, whole body BCF was predicted to be 10.9 +- 3.0. The T1/2 for clearance of the accumulated 14C compound was 51 hours. The test item should exhibit a low bioconcentration potential in a long term plateau exposure and, therefore, residual concentrations of Varisoft 445 in the aquatic environment would not be expected to result in any significant bioconcentration of Varisoft in receiving water biota.

Executive summary:

Bluegill were exposed in a flow-through system to 8.8 µg/L K0073.001 and periodically sampled for 120 hours. Remaining fish were then transferred to test item-free water and sampled over a 14 -day period to define the elimination curve. Analysis of test water quality and measurements of the exposure concentration were conducted. Analysis of test fish and all computer calculations were done at Procter & Gamble. It was assumed that all detected radioactivity was the test item. Calculated uptake and elimination rate constants were 0.1474 ppb/ppb/hr and 0.0135 hr^-1, respectively. The equilibrium, whole body bioconcentration factor was predicted to be 10.9. The time to reach 90% of steady state was calculated to be 170 hours, the clearance T1/2 was 51 hours.

Description of key information

The BCF of oleic-acid based IQAC, DMS quaternised is 10.7.

Key value for chemical safety assessment

BCF (aquatic species):

10.7 dimensionless

Additional information

The calculation of BCFs via BCFBAF v3.01 for oleic-acid based IQAC, DMS quaternised yielded values in the range between 1 (Arnot-Gobas calculation method (upper trophic)) and 71 L/kg wet-wt (regression-based calculation method). Based on the calculated BCFs a low potential for bioaccumulation is to be expected for oleic-acid based IQAC, DMS quaternised. This is supported by the fast hydrolysis and inherent biodegradability of the substance and the results of three toxicokinetical studies with mammals (rats) indicating poor absorption (dermal and intestinally) and fast elimination. For the closely related structural homologue (partially unsaturated IQAC, DMS quaternised, CAS-No. 68122-86-1) a flow through study with bluegill sunfish indicated a low bioaccumulation potential (BCF = 10.7) of IQAC. It is expected, that both substances have the same BCF, as there is no significant difference in relevant phys.-chem. properties (for example equilibrium partitioning), as well as no relevant difference is expected for metabolism.

The publication of the Australian state authority for the registration of chemical substances NICNAS was used for the determination of the BCF, used for the chemical safety assessment (CSA). This was done because the published BCF is based on measured data (fish test) and therefore seems to be more reliable.