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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
26.07.-29.07.2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
04/2004
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. 4.9
Temp.:
25 °C
pH:
ca. 6.5
Remarks on result:
other: mean value
Type:
log Pow
Partition coefficient:
4.8
Temp.:
25 °C
pH:
ca. 6.5
Remarks on result:
other: Component 1
Type:
log Pow
Partition coefficient:
5
Temp.:
25 °C
pH:
ca. 6.5
Remarks on result:
other: Component 2

1. Measurement:

 

Retention time [min]

Area [%]

capacity factor k

Log k

Log Pow

Component 1

3.370

29.5

0.925

-0.03

4.8

Component 2

3.555

70.5

1.030

0.01

5.0

2. Measurement:

 

Retention time [min]

Area [%]

capacity factor k

Log k

Log Pow

Component 1

3.373

29.1

0.926

-0.03

4.8

Component 2

3.558

70.9

1.032

0.01

5.0

 Log Pow (average): 4.9

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2019
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.
Principles of method if other than guideline:
The calculations were performed for the ethoxylated alcohols (AE) with ethoxylation degree of 1 and 3, respectively, using KOWWIN v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v4.11. 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:
3.24
Remarks on result:
other: averaged value

QSAR result; pH and temperature are not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Individual calculated values for log Pow (taken from the EPIsuite v 4.11 report, 2019)

structure

SMILES notation used in calculation

EPI log Pow calc.

Alcohol ethoxylate, C10, 1 EO

CCCCCCCCCCOCCO

3.51

Alcohol ethoxylate, C10, 3 EO

CCCCCCCCCCOCCOCCOCCO

2.96

 

Result:

Averaged log Pow of the whole substance: 3.24

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
2019
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculation from experimentally derived Koc data using an equation from the 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3
Qualifier:
according to guideline
Guideline:
other: 2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3, p. 26
Deviations:
no
Principles of method if other than guideline:
Log Kow was calculated using an equation derived from experimentally determined Koc values for analogue structures using the 2003 TGD equation for predominantly hydrophobic substances.
GLP compliance:
no
Type of method:
other: calculation from log Koc values
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.77
Remarks on result:
other: averaged value
Details on results:
Weight-averaged log Koc of the whole substance based on the composition: 3.15.
This value was used in the rearranged TGD equation mentioned above resulting in a log Pow value of 3.77.

Description of key information

Averaged log Kow: 3.51

Key value for chemical safety assessment

Log Kow (Log Pow):
3.51
at the temperature of:
25 °C

Additional information

The log Pow of the substance Decan-1 -ol, ethoxylated, 1 -2.5 moles EO was determined experimentally using the HPLC method according to OECD Guideline 117 (EO = 1.2). The partition coefficients for single components were determined to be in the range log Pow = 4.8 - 5.0. This value lies in the range of refenerce substances between dibenzyl and fluoranthene with Log Pow of 4.8 and 5.1, respectively.

The HPLC method is not recommended for the surface active substances. Due to this limitation, the result is not considered for the derivation of the key value for chemical safety assessment.

Therefore, the key value for chemical safety assessment is derived in a weight-of-evidence approach from the various calculated log Pow values (average of values: 3.24 -3.77) for decan-1 -ol, ethoxylated, (1 -2.5 moles EO (CAS 26183 -52-8).

 

Two types of calculations were applied:

1. based on weight-averaged log Koc values using the TGD equation for predominantly hydrophobic substances: log Koc = 0.81 log Pow + 0.10 thus log Pow = (log Koc – 0.10)/0.81) (2003 EU Technical Guidance Document on Risk Assessment Part III, Chapter 4, Section 4.3 (pp 24 – 27)

2. based on EPIsuite v 4.10, KOWWIN v 1.68 log Pow values for (possible) individual constituents of the substance; a weighting based on normalized composition was applied to derive a log Pow value for the whole substance.