4,4'-thiodiethylene hydrogen -2-octadecenylsuccinate

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

7th September 2012 - 27th November 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Specific details on test material used for the study:

Test item 84%4,4 thiodiethylene hydrogen -2-octadecenylsuccinate, Octadec-I -en (CAS number 112-88-9) 5%, Polyoctadecene 11%
Lot number E00298-234-001
The test item amount in the test sample was corrected by purity.

Radiolabelling:

no

Details on sampling:

Samples of the test water and Fish were taken adter Day 1, 9, 15, 21, 28 and 34.

Vehicle:

yes

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

Prepration of the stock solution - Test sample (3.00 g) was dissolved in acetone (15.0 g, 5 times amount of test sample). HCO-40 (30.0 g, 10 times amount of test sample) was added to this solution. The solution of the
test item was filled up with ditnethylsulfoxide to prepare 100 mL of 25.2 g/L stock solution.

Test organisms (species):

Oryzias latipes

Details on test organisms:

Reason for selection: This species is similar in sensitivity to common carp and readily available as test fish.
Supplier CERI Kunune
Lot No. TFO-120220
Weight 0.23-0.34 g
Length 3.0-3.3 cm

Route of exposure:

aqueous

Test type:

flow-through

Water / sediment media type:

other: Dechlorinated water [city water was treated by charcoal bed system (ORGANO)]

Total exposure / uptake duration:

34 d

Hardness:

24 mg/L

Test temperature:

24.5

pH:

7.4

Dissolved oxygen:

<1 mg/L

TOC:

<0.5 mg/L

Conductivity:

93 µS/cm

Details on test conditions:

Supply of test water: Flow-through system assembled at this laboratory was used.
Test tank: 70-L glass tank
Flow rate of test water: 0.16 inL/min for stock solution and 2000 mL/min for dilution water, 2880 L/day of test water, were supplied.
Stock solution bottle: 3-L brown glass bottle
(Frequency of renewal once or twice / week)
Temperature of test water Level 1 23.8-24.8°C
Level 2 24.0-25.0°C
Control 23.5-24.4°C
Concentrations of dissolved oxygen in test Water
Level 1 7.0-7.9 mg/L
Level 2 7.2-7.9 mg/L
Control 7.9-8.1 mg/L
pH of test water: Level 1 7.6, 7.5
Level 2 7.6, 7.5
Control 7.8, 7.6
Aeration: No aeration
Time of irradiation with light: 14 horns fight /10 hours dark (artificial light of white fluorescent lamp)
Number of fish (at the beginning of exposure)
Level 1 and 2 36
Control 10
Duration of exposure 34 days (Reason A steady-state has been reached after 34 days.)

Nominal and measured concentrations:

Test nominal concentration of the test item were set as follows:
Level 1 - 33.6 µg/L
Level 2 - 3.36 µg/L

Measured concentration in test water:
Level 1 26.0 - 36.7 µg/L
Level 2 2.48 - 3.57 µg/L

Reference substance (positive control):

not specified

Details on estimation of bioconcentration:

Bioconcentration factor was calculated by the ratio of the concentration of the test item in test fish (Subtract the blank in analysis control):The average concentration of the test item in test water.

Lipid content:

4.12 %

Time point:

start of exposure

Lipid content:

4.36 %

Time point:

end of exposure

Key result

Conc. / dose:

> 3.36 - < 33.6 µg/L

Temp.:

ca. 25 °C

Type:

BCF

Value:

ca. 0 other: Representative chemistry is not subject to bioconcentration because its molecular weight is more than 800

Basis:

other:

Remarks:

Representative chemistry is not subject to bioconcentration because its molecular weight is more than 800

Calculation basis:

other:

Remarks on result:

not determinable

Remarks:

The majority of the representative structure values were below the limit of quantification or were not subject to bio accumulate because tof the molecular weight is more than 800.

Metabolites:

The test item converted and a converted with unknown structure product produced in the biodegradation study. Although, a part of the test item biodegraded, most of them remained. The LC-MS scan analysis was performed using test fish after 34 days of Level 1 and control fish after the experimental completion and the bioconcentration potential of the converted product was confirmed by comparison of these chromatograms. As a result, there was no remarkable peak originated from the converted product. Therefore, it is considered that bioconcentration potential of the converted product was low.

Validity criteria fulfilled:

yes

Conclusions:

Overall it can be concluded that a BCF value is considered to be low and therefore the potential for the Substance to bioaccumulation is also considered to be very low.

Executive summary:

The objective of this study was to obtain laboratory data characterizing the bioconcentration potential of test substance in the common carp (Cyprinus carpio) through aqueous exposure. The nominal concentrations of 33.6 and 3.36 µg/L were selected and prepared. A control solution was also prepared in the same way but without any test Substance. Test fish were exposed to either the test solutions or the control solution for a total of 34 days. Observation of the test fish were made twice a day. Water temperature, flow rate, dissolved oxygen and pH was monitored in the study. 

 

The test water of each level was analysed once before the first analysis of test fish and at the same time as analysis of test fish thereafter. Analysis of test fish was performed six times during the exposure period. Measured concentration of the Substance in water and the concentration in fish were taken after Day 1, 9, 15, 21, 28 and 34. Analysis of control fish was performed before the experimental start and after the experimental completion. Analysis of the test item in test water and test fish were performed with Liquid chromatography-tandem mass spectrometry (LC-MS/MS). The results were used to calculate the Bioconcentration factor (BCF) of the Substance.

 

The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not subject to bioaccumulate because of the molecular weight is more than 800. The analysis recorded some values for minor parts of the UVCB Substance, which BCF values could be calculated for. Nominal concentration of 33.6 and 3.36 µg/L estimated an average BCF values range of 140-210 and 200-410, respectively, at steady-state. Overall it can be concluded that a BCF value is considered to be very low, therefore the potential for the Substance to bioaccumulation is also likely to be very low.

Reference 2

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

26/04/2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Justification for type of information:

EpiSuite log BCF QSAR Prediction

Guideline:

other: QSAR EpiSuite

Version / remarks:

REACH Guidance on QSAR R.6.

Principles of method if other than guideline:

BCF (EPISUITE) from QSAR Toolbox 3.4.0.17, Databse version 3.8.8/3.1.2

GLP compliance:

no

Remarks:

Not applicable to QSAR models

Specific details on test material used for the study:

The use of a QSAR model was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance.

Value:

ca. 0.5 L/kg

Basis:

other:

Calculation basis:

other: QSAR

Remarks on result:

other: Supportive of BCF study

Details on results:

Log BCF model as excuted by EPI Suite v4.10 was used to estimate the BCF value of the substance to support the study data generated

The BCF value was estimated to be 0.500 log(L/kg) .

Validity criteria fulfilled:

not applicable

Remarks:

QSAR

Conclusions:

The BCF value was estimated to be 0.500 log(L/kg).

Executive summary:

The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not considered to be subject to bioaccumulate because of the molecular weight is more than 800.

 

Consequently, QSAR was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance. The BCF value was estimated to be 0.500 log(L/kg).

Reference 3

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

26/04/2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Justification for type of information:

Log BCF Bintein Fish Bioconcentration QSAR Prediction

Guideline:

other: QSAR Bintien

Version / remarks:

REACH Guidance on QSARA R6.

Principles of method if other than guideline:

Log BCF Bintein Model from QSAR Toolbox 3.4.0.17, Databse version 3.8.8/3.1.2

GLP compliance:

no

Remarks:

Not applicable to QSAR Models

Specific details on test material used for the study:

The use of a QSAR model was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance.

Value:

ca. -6.7 L/kg

Basis:

other: QSAR

Calculation basis:

other: QSAR

Remarks on result:

other: Supportive of BCF Study

Details on results:

Log BCF model as excuted by Bintein Fish Bioconcentration model in QSAR Toolbox 3.4.0.17, Databse version 3.8.8/3.1.2 was used to estimate the BCF value of the substance to support the study data generated

The BCF value was estimated to be -6.7 log(L/kg).

Validity criteria fulfilled:

not applicable

Remarks:

QSAR

Conclusions:

The BCF value was estimated to be -6.7 log (L/kg).

Executive summary:

The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not considered to be subject to bioaccumulate because of the molecular weight is more than 800.

 

Consequently, QSAR was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance. The BCF value was estimated to be -6.7 log(L/kg).

Reference 4

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

27/04/2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited

Justification for type of information:

VEGA BCF model; CAESAR 2.1.14, Meylan 1.0.3 & KNN/Read-Across 1.1.0 QSAR Models

Guideline:

other: QSAR VEGA

Version / remarks:

REACH Guidance on QSAR R.6.

GLP compliance:

no

Remarks:

Not applicable to QSAR models

Specific details on test material used for the study:

The use of a QSAR model was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance.

Value:

> -0.02 - < 1.98 L/kg

Basis:

other: QSAR

Calculation basis:

other: QSAR

Remarks on result:

other: Supportive of BCF Study

Details on results:

Log BCF models (CAESAR 2.1.14, Meylan 1.0.3 & KNN/Read-Across 1.1.0) as excuted by VEGA QSAR Model was used to estimate the BCF value of the Substance to support the study data generated

The BCF value was estimated to be:

CAESAR 2.1.14 = -0.02 log(L/kg)
Meylan 1.0.3 = 0.5 log(L/kg)
KNN/Read-Across 1.1.0 = 1.98 log(L/kg)

Validity criteria fulfilled:

not applicable

Remarks:

QSAR

Conclusions:

The BCF value was estimated using QSAR models as follows:

CAESAR 2.1.14 = -0.02 log(L/kg)
Meylan 1.0.3 = 0.5 log(L/kg)
KNN/Read-Across 1.1.0 = 1.98 log(L/kg)

Executive summary:

The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not considered to be subject to bioaccumulate because of the molecular weight is more than 800.

 

Consequently, QSAR was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance.

The BCF value was estimated using QSAR models as follows:

CAESAR 2.1.14                    = -0.02 log(L/kg)

Meylan 1.0.3                           = 0.5 log(L/kg)

KNN/Read-Across 1.1.0       = 1.98 log(L/kg)

Description of key information

Initial attempts were made to experimentally determine the Bioconcentration Factor (BCF) in Fish for registration of the Substance. The Substance is considered to be a UVCB (Chemical Substances of Unknown or Variable Composition, Complex Reaction Products and Biological Materials). The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not considered to be subject to bioaccumulate because of the molecular weight is more than 800. Consequently, QSAR was used to support the BCF study findings and ensure that the value is reflects the major component for that Substance..

The BCF value was estimated using QSAR models as follows:

Log BCF (EpiSuite)                          =  0.5 log(L/kg)

Bintein Model (QSAR ToolBox)       =  -6.7 log(L/kg)    

CAESAR 2.1.14                              = -0.02 log(L/kg)

Meylan 1.0.3                                   = 0.5 log(L/kg)

KNN/Read-Across 1.1.0                  = 1.98 log(L/kg)

Based on the complex nature and physical properties of the substance made it difficult to provide a suitable BCF value. In the BCF study the substance was not expect to bioaccumulate based on it's molecular weight being more than 800. This is supported by the QSAR models conducted based on the structure which estimate that the Substance is likely to have extremely low BCF and proven by the estimated high Log Kow being > 6.5. The highest estimated BCF value has been used as a conservative key value for the chemical safety assessment.

Key value for chemical safety assessment

BCF (aquatic species):

1.98 L/kg ww

Additional information

BCF Study Summary:

The objective of this study was to obtain laboratory data characterizing the bioconcentration potential of test substance in the common carp (Cyprinus carpio) through aqueous exposure. The nominal concentrations of 33.6 and 3.36 µg/L were selected and prepared. A control solution was also prepared in the same way but without any test Substance. Test fish were exposed to either the test solutions or the control solution for a total of 34 days. Observation of the test fish were made twice a day. Water temperature, flow rate, dissolved oxygen and pH was monitored in the study. 

 

The test water of each level was analysed once before the first analysis of test fish and at the same time as analysis of test fish thereafter. Analysis of test fish was performed six times during the exposure period. Measured concentration of the Substance in water and the concentration in fish were taken after Day 1, 9, 15, 21, 28 and 34. Analysis of control fish was performed before the experimental start and after the experimental completion. Analysis of the test item in test water and test fish were performed with Liquid chromatography-tandem mass spectrometry (LC-MS/MS). The results were used to calculate the Bioconcentration factor (BCF) of the Substance.

 

The majority of the Substance could not be measured as the concentration values obtained were below the limit of quantification and/or were not subject to bioaccumulate because of the molecular weight is more than 800. The analysis recorded some values for minor parts of the UVCB Substance, which BCF values could be calculated for.Nominal concentration of 33.6 and 3.36 µg/L estimated an average BCF values range of 140-210 and 200-410, respectively, at steady-state. Overall it can be concluded that a BCF value is considered to be very low, therefore the potential for the Substance to bioaccumulation is also likely to be very low.