Octadecanoic acid, reaction products with triethylenetetramine

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

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:

1. SOFTWARE:
EpiSuite: 4.1.1

2. MODEL (incl. version number)
BCFBAF v3.01; measured PC data were entered into software as basis for calculation

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCC(=O)(NCCN(C(=O)(CCCCCCCCCCCCCCC))CCNCCNC(=O)(CCCCCCCCCCCCCCCCC))
Octadecanoic acid, reaction products with triethylenetetramine, Linear Species with 3 chains (C18,C18,C16)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
BCFBAF is a general accepted QSAR model for predicting Bioaccumulation.
For further information refer to the attached document.

5. APPLICABILITY DOMAIN
The substance is within the molecular weight range and range of Log kow values of the training set. For further information refer to attached document.

6. ADEQUACY OF THE RESULT
The prediction is in line with the expected property, based on information of a measured Log Kow value.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R6

GLP compliance:

no

Specific details on test material used for the study:

SMILES : CCCCCCCCCCCCCCCCCC(=O)(NCCN(C(=O)(CCCCCCCCCCCCCCC))CCNCCNC(=O)(CCCCCCCCCCCCCCCCC))
Octadecanoic acid, reaction products with triethylenetetramine, linear species with 3 chains (C18,C18,C16)

Key result

Type:

BCF

Value:

160.4 L/kg

Basis:

not specified

Remarks on result:

other: BCF from regression-based method

The following results were obtained from QSAR calculation:

 

Log BCF from regression-based method = 2.205 (BCF = 160.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.230 (BCF = 17)

Log BAF Arnot-Gobas method (upper trophic) = 1.231 (BAF = 17)

 

For further assessment BCF of 160.4 L/kg wet-wt was used, which pose the worst case.

The substance is within the molecular weight range and range of Log kow values of the training set.

 

Conclusions:

BCFBAF is a general accepted QSAR model for predicting Bioaccumulation.
The substance is within the molecular weight range and range of Log kow values of the training set, therefore the results were considered adequate for evaluation of bioaccumulation potential.
The following results were obtained from QSAR calculation:

Log BCF from regression-based method = 2.205 (BCF = 160.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.230 (BCF = 17)
Log BAF Arnot-Gobas method (upper trophic) = 1.231 (BAF = 17)

For further assessment BCF of 160.4 L/kg wet-wt was used, which pose the worst case.

Description of key information

The BCF of 160.4 L/kg wet-wt obtained from a QSAR prediction with BCFBAF v3.01 was used, for further assessment

 

Key value for chemical safety assessment

BCF (aquatic species):

160.4 L/kg ww

Additional information

BCFBAF is a general accepted QSAR model for predicting Bioaccumulation.

The substance is within the molecular weight range and range of Log kow values of the training set, therefore the results were considered adequate for evaluation of bioaccumulation potential.

The following results were obtained from QSAR calculation:

Log BCF from regression-based method = 2.205 (BCF = 160.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3510 days (HL = 0.04456 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.230 (BCF = 17)

Log BAF Arnot-Gobas method (upper trophic) = 1.231 (BAF = 17)

For further assessment BCF of 160.4 L/kg wet-wt was used, which pose the worst case.