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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Type of method not indicated. Only handbook or published data available.
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-0.17
Temp.:
25 °C
pH:
7
Conclusions:
A log Pow of -0.17 was determined for acetic acid.
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Type of method not indicated. Only handbook or published data available.
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-0.31
Remarks on result:
other: Values for temperature and pH were not indicated.
Conclusions:
A log Pow of -0.31 was determined for acetic acid.
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:
Please refer to the QMRF and QPRF files provided under the section attached justification.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSAR R.6
Version / remarks:
May 2008
Principles of method if other than guideline:
Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES: CC(=O)O([Li])
Key result
Type:
log Pow
Partition coefficient:
0.09
Temp.:
25 °C
Remarks on result:
other: Molecular weight within the range of the validation set.

KOWWIN Program (v1.68) Results:

===============================

 

Log Kow(version 1.68 estimate): 0.09

 

Experimental Database Structure Match:

Name: ACETIC ACID

CAS Num: 000064-19-7

Exp Log P: -0.17

Exp Ref : HANSCH,C ET AL.(1995)

 

SMILES:CC(=O)O

CHEM:Acetic acid

MOL FOR: C2 H4 O2

MOL WT: 60.05

 

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 1 

 -CH3   [aliphatic carbon]               

 0.5473 

 0.5473

Frag 

 1 

 -COOH  [acid, aliphatic attach]         

-0.6895 

 -0.6895

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  

0.0868

 

Conclusions:
Using KOWWIN v1.68 the logPow of lithium acetate was calculated to be 0.09 at 25 °C. The substance is within the applicability domain of the model.
Executive summary:

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 0.09 at 25 °C (EPI Suite).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to thequery chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model isrelevant for the regulatory purpose.

 

For assessment and jsutification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Principles of method if other than guideline:
Type of method not indicated.
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
-0.31
Temp.:
20 °C
Remarks on result:
other: Values for pH were not indicated.
Type:
log Pow
Partition coefficient:
-0.3
Temp.:
28 °C
Remarks on result:
other: Values for pH were not indicated.
Type:
log Pow
Partition coefficient:
-0.29
Temp.:
25 °C
Remarks on result:
other: Values for pH were not indicated.
Type:
log Pow
Partition coefficient:
-0.17
Remarks on result:
other: Values for temperature and pH were not indicated.
Type:
log Pow
Partition coefficient:
-0.24
Temp.:
37 °C
Remarks on result:
other: Values for pH were not indicated.
Conclusions:
A log Pow within a range of -0.17 and -0.31 was determined for acetic acid.
Executive summary:

A log Pow within a range of -0.17 and -0.31 was determined for acetic acid.

Description of key information

Weight of evidence: A log Pow within the range of -0.31 to -0.17 was determined for acetic acid.
Calculated: A log Pow of 0.09 (25 °C) was estimated  for acetic acid.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.09
at the temperature of:
25 °C

Additional information

Lithium acetate quickly dissociates in water forming lithium and acetate ions. Therefore, a laboratory study determining the partition coefficient of lithium acetate is technically not feasible and a literature review for the dissociation product, acetic acid, was conducted. In a weight of evidence approach the literature values were evaluated. The different literature sources report the partition coefficient within the range of -0.31 to -0.17 for acetic acid.
Additionally, the partition coefficient of acetic acid was estimated using KOWWIN v1.68 embedded in EPI Suite v4.10 of EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC). The program is a screening level tool and estimates the log octanol/water partition coefficient log Pow of chemicals using an atom/fragment contribution method. Acetic acid has a molecular weight of  60.05 g/mol and therefore fits to the applicability domain of this model. A log Pow 0.09 was derived for acetic acid.