Reaction mass of N-2-hydroxyethylacetamide and N,O-diacetyl-2-aminoethanol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

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:

QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Since the test substance is a multi-constituent substance, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.

Type of method:

calculation method (fragments)

Key result

Type:

log Pow

Partition coefficient:

ca. -1.43

Temp.:

25 °C

Remarks on result:

other: Weighted average partition coefficient estimation using KOWWIN v1.68

Full test results:

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Log kow	Log Kow*Xi	Domain evaulation
N-2-hydroxyethylacetamide	CC(=O)NCCO	0.756771348	-1.6699	-1.26373	ID (Molecular weight and Molecular fragments)
2-acetamidoethyl acetate	CC(=O)NCCOC(C)=O	0.243228652	-0.6645	-0.16163	ID (Molecular weight and Molecular fragments)
				-1.42536

ID - In Domain, OD- Out Domain

Kow
Log Kow(version 1.68 estimate): -1.67
SMILES : CC(=O)NCCO
CHEM  :	Domain evaluation
MOL FOR: C4 H9 N1 O2		MW (Training set)	MW (Validation)
MOL WT : 103.12	ID	719.92	991.15
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Training set	Validation set
Frag | 1 | -CH3   [aliphatic carbon]               | 0.5473 | 0.5473	ID	13	20
Frag | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822	ID	18	28
Frag | 1 | -OH    [hydroxy, aliphatic attach]      |-1.4086 | -1.4086	ID	6	9
Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962	ID	4	5
Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236	ID	4	5
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  = -1.6699
Log Kow(version 1.68 estimate): -0.66
SMILES : CC(=O)NCCOC(=O)(C)
CHEM  :
MOL FOR: C6 H11 N1 O3		MW (Training set)	MW (Validation)
MOL WT : 145.16	ID	719.92	991.15
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Training set	Validation set
Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946	ID	13	20
Frag | 2 | -CH2-  [aliphatic carbon]               | 0.4911 | 0.9822	ID	18	28
Frag | 1 | -NH-   [aliphatic attach]               |-1.4962 | -1.4962	ID	4	5
Frag | 1 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -0.9505	ID	3	6
Frag | 1 | -C(=O)N [aliphatic attach]              |-0.5236 | -0.5236	ID	4	5
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  = -0.6645

Conclusions:

Using the KOWWIN v1.68 program (EPI Suite v4.11), the weigthted average partition coefficient of the test substance was calculated to be -1.43.

Executive summary:

The partition coefficient value for the test substance were estimated using the KOWWIN v1.68 program (EPI Suite v4.11). Since the test substance is a multi-constituent substance, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated log Kow values of the constituents ranged from -1.67 to -0.66, leading to a weighted average value of -1.43 (US EPA, 2018), indicating that the test substance is soluble in water (US EPA, 2012). The estimates for the constituents are considered to be reliable, as they fall within the applicability domain.

Description of key information

The partition coefficient of the test substance was estimated using the KOWWIN v1.68 program of EPI Suite v4.11 (US EPA, 2018).

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.43

at the temperature of:

25 °C

Additional information

(log Kow ranged from -1.67 to -0.66, indicating low lipophilicity)