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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation: aquatic / sediment
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:
(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:
71.82 L/kg
Basis:
whole body w.w.
Remarks on result:
other: regression based method
Type:
BAF
Value:
104 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): 1.86 (BCF = 71.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.471 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 104 L/kg wet-wt)

Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.32

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 = 1.856 (BCF = 71.82 L/kg wet-wt)
Reported statistics:
Log BCF (regression-based estimate): 1.86 (BCF = 71.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.471 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 104 L/kg wet-wt)

Log BCF (regression-based estimate): 1.86 (BCF = 71.8 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.471 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 104 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 Reaction mass of O-isopropyl ethylthiocarbamate (98%) and n-butanol (1%) and propan-2-ol (1%) is 71.82 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 1.86 (BCF = 71.82 L/kg wet-wt) using the regression-based method. The estimated log BAF is 2.02 (BAF = 104 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:

Description of key information

This substance has a limited potential to bioaccumulate (based on log Kow  used by BCF estimates:  3.32, and predicted bioconcentration factors, log BCF = 1.86  (EPIWIN/BCF Program).
The estimated BCF of 71.82 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(=NCC)S)C(C)C
CHEM : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester
MOL FOR: C6 H13 N1 O1 S1
MOL WT : 147.24
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.86 (BCF = 71.8 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.471 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 104 L/kg wet-wt)

Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.32

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 = 1.856 (BCF = 71.82 L/kg wet-wt)

Key value for chemical safety assessment

BCF (aquatic species):
71.82 L/kg ww

Additional information

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 Reaction mass of O-isopropyl ethylthiocarbamate (98%) and n-butanol (1%) and propan-2-ol (1%)) is 1.86 (BCF = 71.8 L/kg wet-wt)

 

This substance has a limited potential to bioaccumulate (based on log Kow used by BCF estimates: 3.32, and predicted bioconcentration factors, log BCF = 1.86 (EPIWIN/BCF Program).

The estimated BCF of 71.82 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(=NCC)S)C(C)C

CHEM  : Carbamothioic acid, ethyl-, O-(1-methylethyl) ester

MOL FOR: C6 H13 N1 O1 S1

MOL WT : 147.24

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

Summary Results:

 Log BCF (regression-based estimate): 1.86 (BCF = 71.8 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.471 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 2.02 (BAF = 104 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 3.32

 

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 = 1.856 (BCF = 71.82 L/kg wet-wt)