Amines, di-C12-18-alkylmethyl

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

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)
Model name: WATERNT
Model version: Version 1.01

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: water solubility at 25 °C
- 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 current fragment constants were developed almost entirely from a sub-set of the 1450 compound database used to train the WSKOWWIN program (see the WSKOWWIN Help file).
5. APPLICABILITY DOMAIN
- Model domain: currently there is no universally accepted definition of model domain, all fragments considered fall within the Molecular Weight range of the training set compounds. In general, the intended application domain for all models embedded in EPISuite is organic chemicals.
Training Set Molecular Weights:
Minimum MW: 30.03
Maximum MW: 627.62
Average MW: 187.73

- Mechanistic domain:
WATERNT uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values. The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient ... see the Meylan and Howard (1995) journal article and the KOWWIN Help file for a more complete description of KOWWIN’s methodology).
- 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

Type of method:

other: QSAR

Key result

Water solubility:

ca. 0 mg/L

Temp.:

25 °C

pH:

ca. 7

Executive summary:

No actual data are available for characterizing the water solubility 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 water solubility of 0.000151 mg/L calculated from its major constituents.

Description of key information

No actual data are available for characterizing the water solubility 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 water solubility of 0.000151 mg/L calculated from its major constituents.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C