Amines, di-C12-18-alkylmethyl

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:

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
EPI Suite v4.11

2. MODEL (incl. version number)
BCFBAF v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Only constituents that are present at ≥2% w/w were considered in the fragment-based calculations.

N-dodecyl-N-methyldodecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCC

N-dodecyl-N-methyltetradecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCCCC

N-tetradecyl-N-methyltetradecan-1-amine
Smiles: CN(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC

N-dodecyl-N-methyloctadecan-1-amine
Smiles: CN(CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

N-decyl-N-methyldodecan-1-amine
Smiles: CN(CCCCCCCCCC)CCCCCCCCCCCC

N-methyl-N-octyldodecan-1-amine
Smiles: CCCCCCCCN(C)CCCCCCCCCCCC

N-hexadecyl-N-methylhexadecan-1-amine
Smiles: CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC

Before calculations, weight percentages of constituents are converted to molar percentages using their respective molecular weight (MW).

IUPAC name CAS no. Smiles MW %w/w mole %
N-dodecyl-N-methyldodecan-1-amine 2915-90-4 CCCCCCCCCCCCN(C)CCCCCCCCCCCC 367.7 28.3% 29.4%
N-dodecyl-N-methyltetradecan-1-amine 102091-42-9 CCCCCCCCCCCCN(C)CCCCCCCCCCCCCC 395.7 19.5% 18.8%
N-tetradecyl-N-methyltetradecan-1-amine - CCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCC 423.8 13.5% 12.2%
N-dodecyl-N-methyloctadecan-1-amine 135025-63-7 CCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCCCC 451.9 10.4% 8.8%
N-decyl-N-methyldodecan-1-amine 102091-41-8 CCCCCCCCCCN(C)CCCCCCCCCCCC 339.6 10.2% 11.5%
N-methyl-N-octyldodecan-1-amine 183585-26-4 CCCCCCCCN(C)CCCCCCCCCCCC 311.5 7.9% 9.7%
N-hexadecyl-N-methylhexadecan-1-amine 16724-61-1 CCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCCCCCC 479.9 3.6% 2.9%
93.4% 93.3%

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: bioaccumulation in fish
- Unambiguous algorithm: see the method description attached
- Defined domain of applicability: see the method description attached
- Appropriate measures of goodness-of-fit and robustness and predictivity: see the method description attached
- Mechanistic interpretation: see the method description attached
The BCF values selected for the BCFBAF training and validation datasets are available via: http://esc.syrres.com/interkow/EpiSuiteData.htm

5. APPLICABILITY DOMAIN
- Model domain: Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. IIn general, the intended application domain for all models embedded in EPISuite is organic chemicals.
The training set molecular weights are within the range of 68.08 to 991.8 with an average molecular weight of 244 , the log Know values range from -6.50 to 11.26.

- Mechanistic domain:
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non ionic.

- Similarity with analogues in the training set:
Unknown

- Other considerations (as appropriate):
-

6. ADEQUACY OF THE RESULT
The calculated average value calculated from the main fragments of the substance is adequate as all fragments fall within the applicability domain of the model.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

see attached documentation

GLP compliance:

no

Vehicle:

no

Key result

Type:

BCF

Value:

85.48 L/kg

Basis:

whole body w.w.

Calculation basis:

other: equation using correction factor

Remarks on result:

other: Conc.in environment / dose:not relevant

Conclusions:

Amines, di-C12-18-alkylmethyl will not bioaccumulate.

Executive summary:

No actual data are available for characterizing the bioaccumulation in fish of Amines, di-C12-18-alkylmethyl . Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C12-18-alkylmethyl has an estimated BCF of 85.48 mg/kg ww calculated from its major constituents. On this basis it can be assumed that Amines, di-C12-18-alkylmethyl will not bioaccumulate.

Description of key information

No actual data are available for characterizing the bioaccumulation in fish of Amines, di-C12-18-alkylmethyl . Modelled data are therefore considered to assess this parameter. The result obtained indicates that Amines, di-C12-18-alkylmethyl has an estimated BCF of 85.48 mg/kg ww calculated from its major constituents. On this basis it can be assumed that Amines, di-C12-18-alkylmethyl will not bioaccumulate.
Furthermore, since the substance is readily biodegradable, no exposure in the environment is expected which poses a risk for bioaccumulation in aquatic and terrestrial environment. 

Key value for chemical safety assessment

BCF (aquatic species):

85.48 L/kg ww