N-(tert-butyl)benzylamine

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

supporting 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 limited documentation / justification

Justification for type of information:

Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA).

Principles of method if other than guideline:

Estimated data are obtained from BCFBAF v3.01, a model within EPI Suite v4.10, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.

GLP compliance:

no

Specific details on test material used for the study:

CAS Number: 3378-72-1
SMILES Notation : N(C(C)(C)C)Cc(cccc1)c1
Chemical name : Benzenemethanamine, N-(1,1-dimethylethyl)-
Molecular Formula: C11 H17 N1
Molecular weight: 163.26

Type:

BCF

Value:

37.9 L/kg

Basis:

other: wet weight

Type:

BAF

Value:

61 L/kg

Basis:

other: wet weight

BCFBAF Program (v3.01) Results:

==============================

SMILES : N(C(C)(C)C)Cc(cccc1)c1

CHEM  : Benzenemethanamine, N-(1,1-dimethylethyl)-

MOL FOR: C11 H17 N1

MOL WT : 163.26

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

Summary Results:

 Log BCF (regression-based estimate): 1.58 (BCF = 37.9 L/kg wet-wt)

 Biotransformation Half-Life (days) : 0.553 (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic): 1.79 (BAF = 61 L/kg wet-wt)

 

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 2.90

 

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 = 1.579 (BCF = 37.91 L/kg wet-wt)

 

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

------+-----+--------------------------------------------+---------+---------

 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

 Frag | 1 | Aliphatic amine  [-NH2 or -NH-]       | 0.4067 | 0.4067

 Frag | 1 | Unsubstituted phenyl group (C6H5-)       | -0.6032 | -0.6032

 Frag | 1 | Aromatic-CH2                             | -0.3365 | -0.3365

 Frag | 5 | Aromatic-H                               | 0.2664 | 1.3319

 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353

 Frag | 1 | Benzene                                  | -0.4277 | -0.4277

 L Kow| * | Log Kow =  2.90 (KowWin estimate)       | 0.3073 | 0.8905

 MolWt| * | Molecular Weight Parameter               |        | -0.4187

 Const| * | Equation Constant                        |        | -1.5371

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | -0.2572

  RESULT  |           Bio Half-Life (days)           |        | 0.5531

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 1.253 /day (10 gram fish)

 kM (Rate Constant): 0.7047 /day (100 gram fish)

 kM (Rate Constant): 0.3963 /day (1 kg fish)

 kM (Rate Constant): 0.2228 /day (10 kg fish)

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 1.785 (BCF = 61.02 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.785 (BAF = 61.02 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 1.667 (BCF = 46.43 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 1.667 (BAF = 46.45 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 1.623 (BCF = 42.02 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 1.624 (BAF = 42.1 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) = 1.930 (BCF = 85.12 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 1.976 (BAF = 94.64 L/kg wet-wt)

 

Additional information

A prediction of the bioconcentration factor (BCF) and the bioaccumulation factor (BAF) of the substance were obtained from BCFBAF v3.01, a model contained within EPI Suite, a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps. The model predicted a BCF of 37.9 L/kg w.w. and a BAF of 61 L/Kg w.w. in fish. Therefore, the substance does not appear to pose a concern for bioaccumulation and food chain exposures.