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Physical & Chemical properties

Partition coefficient

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Administrative data

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
The publication summarizes different publications dealing with the determination of the logPow in simple organic compounds.The results can be considered as reliable, since the partition coefficient were determined experimentally and the methods used for the determination are indicated
Published data in readily available literature
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Principles of method if other than guideline:
two values are determined with the HPLC method.
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.5
Temp.:
20 °C
Remarks on result:
other: white spirit (17% v/v aromatics)
Type:
log Pow
Partition coefficient:
6.4
Temp.:
20 °C
Remarks on result:
other: white spirit (17% v/v aromatics)
Conclusions:
The value for the partition coefficient of Stoddard solvent at 20 °C is between 3.5 and 6.4.
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
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: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR method. KOWWIN v1.68
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
5.25
Temp.:
25 °C
pH:
7
Details on results:
The standard error cited for the QSAR is 0.33.

Overview of QSARs estimations on Partition coefficient of Stoddard solvent

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate): 5.25SMILES : CCCCCCCCCC CHEM : Stoddard solvent

MOL FOR: C10 H22

MOL WT : 142.29

 TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 8 | -CH2- [aliphatic carbon] | 0.4911 | 3.9288

Const | | Equation Constant | | 0.2290

Log Kow = 5.2524

Valid with restrictions (2); QSAR method;

Estimated values

KOWWIN (v.1.68)
Conclusions:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 5.25 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 5.25 for this substance.

Description of key information

The value for the partition coefficient of Stoddard solvent at 20 °C is between 3.5 and 6.4.

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 5.25 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.25
at the temperature of:
25 °C

Additional information