Trichloro(N,N-dimethyloctylamine)boron

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

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 from a well-known and acknowledged tool.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The bioconcentration factor (BCF) was calculated for the test substance using the BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB, the BCF values were estimated for individual constituents using SMILES codes as the input parameter.

Key result

Type:

BCF

Value:

ca. 10 L/kg

Basis:

whole body w.w.

Calculation basis:

other: BCF Regression based methodology

Remarks on result:

other: Low bioaccumulation potential (Log BCF= 1)

Key result

Type:

BCF

Value:

ca. 1 063 L/kg

Basis:

whole body w.w.

Calculation basis:

other: Arnot-Gobas BCFBAF method

Remarks on result:

other: Low Bioaccumulation potential (Log BCF= 3.026)

Predicted value:

The estimated BCF values using the regression-based equation and Arnot-Gobas methods were as follows:

Table 1: BCF predictions

SMILES	BCF Regression-based equation	Domain evaluation	BCF Arnot-Gobas methods	Domain evaluation
[B-]([N+](C)(C)CCCCCCCC)(Cl)(Cl)Cl	10	MW(ID), Log KOW (ID), instances of correction factor (ID)	1063	ID - Log Kow, ID - structural domain (non-ionic and not a pigment, dye, or perfluorinated substance).

BCF predicted results

SMILES : B(N(C)(C)CCCCCCCC)(CL)(CL)CL
CHEM  :
MOL FOR: C10 H23 CL3 N1 B1
MOL WT : 274.47	ID	68.08	959.17
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)
Biotransformation Half-Life (days) : 2.96 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.12 (BAF = 1.33e+003 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : -0.36	ID	-1.37	11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.77 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 1.00 (Ionic; Log Kow dependent)
Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341	ID	3
Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353	ID	12
Frag | 7 | -CH2- [linear]                          | 0.0242 | 0.1693	ID	28
Frag | 1 | Quaternary amine                         | 0.0000 | 0.0000
L Kow| * | Log Kow =  5.77 (user-entered  )       | 0.3073 | 1.7734
MolWt| * | Molecular Weight Parameter               |        | -0.7038
Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
RESULT  |       LOG Bio Half-Life (days)           |        | 0.4712
RESULT  |           Bio Half-Life (days)           |        |  2.959
NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.2342 /day (10 gram fish)
kM (Rate Constant): 0.1317 /day (100 gram fish)
kM (Rate Constant): 0.07407 /day (1 kg fish)
kM (Rate Constant): 0.04165 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.026 (BCF = 1063 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.124 (BAF = 1330 L/kg wet-wt)
Estimated Log BCF (mid trophic)  = 3.158 (BCF = 1438 L/kg wet-wt)
Estimated Log BAF (mid trophic)  = 3.482 (BAF = 3032 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.196 (BCF = 1571 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.776 (BAF = 5977 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.283 (BCF = 1.917e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.156 (BAF = 1.433e+006 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Conclusions:

The BCF values for test substance were predicted using regression-based method and Arnot-gobas based method of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), to be 10 L/Kg w/w (Log BCF= 1) and 1063 L/Kg w/w (Log BCF= 3.026), respectively.

Executive summary:

The bioaccumulation factor of the test substance was estimated using both regression based and Arnot-Gobas BCF-BAF sub models of BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF value for test substance was estimated to be 10 L/kg ww (Log BCF= 1). Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to be 1063 L/kg ww (Log BCF= 3.026) (US EPA, 2022). As test substance was within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering the BCF predictions, the test substance is expected to have a low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):

1 063 L/kg ww

Additional information

The bioaccumulation factor of the test substance was estimated using both regression based and Arnot-Gobas BCF-BAF sub models of BCFBAF v.3.02 program (EPI SuiteTM v4.11). Using the regression-based equation for non-ionic compounds, the predicted BCF value for test substance was estimated to be 10 L/kg ww (Log BCF= 1). Similarly, using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformation’s), the predicted upper trophic BCF value for the constituents was predicted to be 1063 L/kg ww (Log BCF= 3.026) (US EPA, 2022). As test substance was within the descriptor domain criteria, the predictions are considered to be accurate with low uncertainty. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with high to moderate confidence. Overall considering the BCF predictions, the test substance is expected to have a low bioaccumulation potential.