Registration Dossier
Registration Dossier
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EC number: 246-805-2 | CAS number: 25306-75-6
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 6.899 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: regression based method
- Type:
- BAF
- Value:
- 5.11 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas (upper trophic)
- Details on results:
- --------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.84 (BCF = 6.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0777 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.71 (BAF = 5.11 L/kg wet-wt)
Log Kow (estimated) : 1.78
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.78
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.839 (BCF = 6.899 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 isobutyl xanthate is 6.899 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 v3.00), in accordance with REACH Annex XI. The estimated log BCF is 0.84 (BCF = 6.9 L/kg wet-wt) using the regression-based method. The estimated log BAF is 0.71 (BAF = 5.11 L/kg wet-wt) using the Arnot-Gobas upper trophic method.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance has a low potential for bioaccumulation based on log Kow <=3
- other:
Referenceopen allclose all
Log BCF (regression-based estimate): 0.84 (BCF = 6.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0777 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.71 (BAF = 5.11 L/kg wet-wt)
Description of key information
This substance has a limited potential to bioaccumulate(based on log Kow used :, Log Kow estimated : 1.78, and predicted bioconcentration factors, log BCF =0.839 (EPIWIN/BCF Program).
According to “ANNEX IX- STANDARD INFORMATION REQUIREMENTS FOR SUBSTANCES MANUFACTURED OR IMPORTED IN QUANTITIES OF 100 TONNES OR MORE , a bioaccumulation study need not be conducted if:
— the substance has a low potential for bioaccumulation (for instance a log Kow ≤ 3) and/or a low potential to cross biological membranes, or
— direct and indirect exposure of the aquatic compartment is unlikely.
The estimated Log BCF of Sodium isobutyl xanthate is 0.84 (BCF = 6.899 L/kg wet-wt)
This substance has a limited potential to bioaccumulate (based on log Kow used :, Log Kow estimated : 1.78 , and predicted bioconcentration factors, log BCF = 0.84 (EPIWIN/BCF Program).
The estimated BCF of 6.899 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(C(CC)C)C(S)=S
CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
MOL FOR: C5 H10 O1 S2
MOL WT : 150.25
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.84 (BCF = 6.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0777 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.71 (BAF = 5.11 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.78
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.839 (BCF = 6.899 L/kg wet-wt)
Key value for chemical safety assessment
- BCF (aquatic species):
- 6.899 L/kg ww
Additional information
This substance has a limited potential to bioaccumulate(based on log Kow used :, Log Kow estimated : 1.78, and predicted bioconcentration factors, log BCF =0.839 (EPIWIN/BCF Program).
Bioconcentration/bioaccumulation was estimated using QSAR estimation software (EPISUITE v4.1 BCFBAF v3.00), in accordance with REACH Annex XI. The estimated log BCF is 0.84 (BCF = 6.9 L/kg wet-wt) using the regression-based method. The estimated log BAF is 0.71 (BAF = 5 SMILES : O(C(CC)C)C(S)=S
CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
MOL FOR: C5 H10 O1 S2
MOL WT : 150.25
BCFBAF Program (v3.01) Results:
==============================
SMILES : O(C(CC)C)C(S)=S
CHEM : Carbonodithioic acid, o-(2-methylpropyl) ester, sodium salt
MOL FOR: C5 H10 O1 S2
MOL WT : 150.25
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.84 (BCF = 6.9 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0777 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.71 (BAF = 5.11 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 1.78
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 0.839 (BCF = 6.899 L/kg wet-wt)
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