Onium compounds, morpholinium, 4-ethyl-4-soya alkyl, Et sulfates

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

6.99

Remarks on result:

other: QSAR result, no information on temperature and pH available.

KOWWIN OUTPUT IN TABLE FORM  

Log Kow(version 1.68 estimate): 7.00

SMILES : O1CCN(OS(=O)(=O)OCC)(CC)(CCCCCCCCC=CCCCCCCCC)C1

CHEM  : Onium compounds, morpholinium, 4-ethyl-4-soya alkyl, Et sulfates

MOL FOR: C25 H51 N1 O5 S1

MOL WT : 477.75

 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3   [aliphatic carbon]	0.5473	1.6419
Frag	20	-CH2-  [aliphatic carbon]	0.4911	9.8220
Frag	2	=CH- or =C< [olefinc carbon]	0.3836	0.7672
Frag	2	-O-    [oxygen, aliphatic attach]	-1.2566	-2.5132
Frag	1	>N< [+5 valence; single bonds; no H attach]	-6.6000	-6.6000
Frag	1	-O-SO2-O-    [sulfate, linear]	1.3500	1.3500
Frag	1	{-O- or -S-} to nitrogen (+5 valence)]	1.7500**	1.7500**
Frag	1	-N-C-O-  structure correction	0.5494	0.5494
Const		Equation Constant		0.2290

Note: An estimated coefficient (**) used

 

Log Kow = 6.993

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.3 indicates that the prediction is reliable with a Klimisch score of 2.

Justification for type of information:

1. SOFTWARE
VEGA version 1.1.3

2. MODEL (incl. version number)
ALogP Model v. 1.0.0

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: VEGA v1.1.3
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

5.44

Remarks on result:

other: 4-ethyl-4-{[(9E,12E)-octadeca-9,12-dienoyl]oxy}morpholin-4-ium, ethyl sulphate ion

Remarks:

QSAR result, no information on temperature and pH

Type:

log Pow

Partition coefficient:

5.42

Remarks on result:

other: 4-ethyl-4-(hexadecanoyloxy)morpholin-4-ium, ethyl sulphate ion

Remarks:

QSAR result, no information on temperature and pH

Type:

log Pow

Partition coefficient:

5.88

Remarks on result:

other: 4-ethyl-4-{[(9E)-octadec-9-enoyl]oxy}morpholin-4-ium, ethyl sulphate ion

Remarks:

QSAR result, no information on temperature and pH

Type:

log Pow

Partition coefficient:

6.33

Remarks on result:

other: 4-ethyl-4-(octadecanoyloxy)morpholin-4-ium, ethyl sulphate ion

Remarks:

QSAR result, no information on temperature and pH

Type:

log Pow

Partition coefficient:

0.36

Remarks on result:

other: 4-ethylmorpholine

Remarks:

QSAR result, no information on temperature and pH

Type:

log Pow

Partition coefficient:

-0.92

Remarks on result:

other: Ethyl sulphate

Remarks:

QSAR result, no information on temperature and pH

For detailed information on the results please refer to the attached report.

Description of key information

log Kow: 6.99 (QSAR, KOWWIN)

Key value for chemical safety assessment

Log Kow (Log Pow):

6.99

Additional information

A log Pow value of 6.99 was determined by QSAR calculation with KOWWIN v1.68.

This result is supported by a value of >5 determined by QSAR calculation with VEGA 1.1.3 (ALogP).