Amines, N-(C16-18 and C18-unsatd. alkyl)-N,N',N'-trimethyltrimethylenedi-

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

Study period:

2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The procedures applied are according to the REACH guidance the most appropriate way of assessing the bioaccumulation potential of the specific substances under consideration.

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

EPIweb QSAR based on a measured Log Kow which is based on the ratio between the octanol solubililty and CMC.

GLP compliance:

no

Radiolabelling:

no

Vehicle:

no

Test organisms (species):

other: QSAR

Type:

BCF

Value:

70.8 L/kg

Basis:

other: QSAR calculation

Remarks:

protonated

Type:

BCF

Value:

9.36 L/kg

Basis:

other: QSAR

Remarks:

Non-protonated

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN(C)CCCN(C)(C)(H)

CHEM   : Diamines methylated (C18= protonated)

MOL FOR: C24 H51 N2

MOL WT : 367.69

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

Summary Results:

 Log BCF (regression-based estimate):  1.85  (BCF = 70.8 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.429  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  2.20  (BAF = 158 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  4.06 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)

  Estimated Log BCF =  1.850  (BCF = 70.79 L/kg wet-wt)

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN(C)CCCN(C)(C)

CHEM   : Diamines methylated (C18=)

MOL FOR: C24 H50 N2

MOL WT : 366.68

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

Summary Results:

 Log BCF (regression-based estimate):  0.97  (BCF = 9.36 L/kg wet-wt)

 Biotransformation Half-Life (days) :  0.0712  (normalized to 10 g fish)

 Log BAF (Arnot-Gobas upper trophic):  1.48  (BAF = 30.3 L/kg wet-wt)

Log Kow (experimental):  not available from database

Log Kow used by BCF estimates:  4.06 (user entered)

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

     Correction(s):                    Value

      Alkyl chains (8+ -CH2- groups)  -1.374

  Estimated Log BCF =  0.971  (BCF = 9.365 L/kg wet-wt)

Conclusions:

The procedures applied are according to the REACH guidance the most appropriate way of assessing the bioaccumulation potential of the specific substances under consideration.

Executive summary:

Based on a measured log Kow of 4.06 (ratio of CMC/solubility in Octanol) a log BCF is calculated of 1.85 for the protonated diamine methylated and 0.97 for the non-protonated amine.

Description of key information

Considering the fate properties of the substance, poorly water soluble, strongly sorbing and ready biodegradable, OECD 305 -I, II and III testing is considered to be not technically feasible and should be waived according to annex XI (section 2) of REACh regulation EC 1907/2006.

As an alternative the BCF was calculated using the measured log Kow. The log Kow value available has been calculated from the ratio of the octanol solubility and CMC. This value can be used as a worst-case log Kow and is considered acceptable. The BCF was calculated using the BCFBAF v3.0 estimation program as included in EPIweb v4.0. Based on a measured log Kow value of 4.06 a BCF is calculated of 70.8 L/kg ww for the protonated N-C16-18-alkyl-(even numbered, C18 unsaturated) trimethylpropane-1,3-diamine and 9.36 L/kg for the non-protonated molecule.

Key value for chemical safety assessment

BCF (aquatic species):

70.8 L/kg ww