N-{3-[C12-14-(even numbered)-alkyloxy]propyl}propane-1,3-diamine

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:

2022

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: BCF estimation using a log Kow calculated from octanol and water solubility data. There is no reliable relationship between measured log Kow and BCF for this type of substance.

Justification for type of information:

QSAR prediction

Guideline:

other: REACH Guidance on QSAR R.6

Principles of method if other than guideline:

The BCFBAF Program is an update and expansion of the previous BCFWIN Program that was part of the EPI Suite version 3.20. The update pertains to estimation of Bioconcentration Factor (BCF). The BCFBAF program estimates BCF of an organic compound using the compound's log octanol-water partition coefficient (Kow). For the update, a more recent and better evaluated database of BCF values was used for both training and validation. The BCF data were re-regressed using the same methodology as in the original BCFWIN program.
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997).  The estimation methodology was then published in journal article (Meylan et al, 1999).  

BCFBAF has been expanded to include estimation of the Biotransformation Rate (kM) in fish and estimation of Bioaccumulation Factor (BAF) by the Arnot-Gobas method (Arnot and Gobas, 2003).

BCFBAF requires only a chemical structure to estimate BCF, BAF and kM.  Structures are entered into EPISuite through SMILES.

GLP compliance:

no

Vehicle:

no

Type:

BCF

Value:

1.349 L/kg

Basis:

other: QSAR based on measured log Kow; whole body w.w.

Type:

BCF

Value:

3.162 L/kg

Basis:

other: Worst case regression based; whole body w.w.

Type:

BCF

Value:

70.79 L/kg

Basis:

other: Worst case regression based on protonated version under environmental conditions, wholde body w.w.

Key result

Type:

BCF

Value:

1.282 L/kg

Basis:

other: QSAR based on measurd log Kow for protonated version under environmental conditions, whole body w.w.

Validity criteria fulfilled:

not applicable

Remarks:

QSAR calculation

Conclusions:

QSAR calculation of the BCF using an estimaed log Kow based on measured water and octanol solubility data.

Executive summary:

No data is available for characterizing bioaccumulation of Etherdiamine C12-14. Nevertheless, in order to estimate this parameter a modeled BCF has been generated using BCFBAF model in the software EPIsuite. Using the measured measured log Kow of 0.85 (pH 8 -9) a BCF of 1.349 L/kg wet-wt including biotransformation and 3.162 L/kg wet-wt when using the regression without biotransformation was predicted. Under environmental conditions the product is mainly protonated and EPIsuite predicts a BCF of 1.282 L/Kg wet-wt including biotransformation and 70.79 L/kg using the regression without biotransformation. 

Description of key information

Since there is a log Kow value measured with the slow stirring method according to OECD 123, this value is used to predict the bioaccumulation potential. Based on this log Kow value of 0.85, the calculated log BCF is 0.13 (unprotonated) and 0.108 (protonated under environmental conditions). These values indicate a low bioaccumulation potential for Etherdiamine C12-14 and it is unlikely that they will accumulate in the food chain. 

Key value for chemical safety assessment

BCF (aquatic species):

1.282 L/kg ww

Additional information

No data is available for characterizing bioaccumulation of Etherdiamine C12-14. Nevertheless, in order to estimate this parameter a modeled BCF has been generated using BCFBAF model in the software EPIsuite. Using the measured measured log Kow of 0.85 (pH 8 -9) a BCF of 1.349 L/kg wet-wt including biotransformation and 3.162 L/kg wet-wt when using the regression without biotransformation was predicted. Under environmental conditions the product is protonated and EPIsuite predicts a BCF of 1.282 L/Kg wet-wt including biotransformation and 70.79 L/kg using the regression without biotransformation.