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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2016
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
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.69
Remarks on result:
other: Temperature and pH are not determined

KOWWIN OUTPUT IN A TABLE FORM

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

2

-CH3 [aliphatic carbon]

0.5473

1.0946

Frag

22

-CH2- [aliphatic carbon]

0.4911

10.8042

Frag

6

-O-    [oxygen, aliphatic attach]       

-1.2566 

-7.5396

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505 

-1.9010

Const

 

Equation Constant

 

0.2290

Conclusions:
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is a long chain hydrocarbon with ethoxy groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2 and ethoxy groups. Nevertheless the prediction is seen as valid and can be
used for classification and risk assessment because the KOWWIN QSAR program calculates reliable results for fatty acid esters.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2016
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
Justification for type of information:
QSAR prediction
Principles of method if other than guideline:
Calculation based on KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
2.41
Remarks on result:
other: Temperature and pH are not determined

KOWWIN OUTPUT IN A TABLE FORM

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

2

-CH3 [aliphatic carbon]

0.5473

1.0946

Frag

24

-CH2- [aliphatic carbon]

0.4911

11.7864

Frag

7

-O-    [oxygen, aliphatic attach]       

-1.2566 

-8.7962

Frag

2

-C(=O)O [ester, aliphatic attach]

-0.9505 

-1.9010

Const

 

Equation Constant

 

0.2290

Conclusions:
The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is a long chain hydrocarbon with ethoxy groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2 and ethoxy groups. Nevertheless the prediction is seen as valid and can be
used for classification and risk assessment because the KOWWIN QSAR program calculates reliable results for fatty acid esters.

Description of key information

log Pow 2.41 - 2.69 (QSAR, KOWWIN v1.68)

Key value for chemical safety assessment

Additional information

The log Pow was calculated (QSAR) with KOWWIN. Due to the fact that this substance is a long chain hydrocarbon with ethoxy groups it fits only partly in the applicability domain of KOWWIN. The reason is the high amount of CH2 and ethoxy groups. Nevertheless the prediction is seen as valid and can be used for classification and risk assessment because the KOWWIN QSAR program calculates reliable results for fatty acid esters.