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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Reference:
Composition 0
Principles of method if other than guideline:
1-octanol containing 500 mg /l of AITC was prepared as stock mixture.
Different volumes of the stock mixture, ranging from 0.1 to 1.0 ml, were poured into the tubes.
The tubes were immediately filled with distilled water, closed with gas-tight Teflon caps, and placed in the agitated water bath at different temperatures (4, 10, 20, 30, 40,and 50°C) for 12 h.
A volume of 15 ml of the water layer was drawn off into the 20 ml vial and mixed with 1 ml of hexane to extract Allyl Isothiocyanate, followed by immediately sealing the vial gas-tightly with a silicon septum.
The vials were heated at 60° C for 15 min in the water bath and placed at refrigerated temperature until complete phase separation.
An aliquot of 1 µl of the hexane layer was injected to GC to obtain Aq values.(Aq = gas chromatographic peak area of AITC in water phase at equilibrium)
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Specific details on test material used for the study:
Allyl Isothiocyanate purity: >98%
Analytical method:
gas chromatography
Type:
Pow
Partition coefficient:
29.77
Temp.:
10 °C
pH:
7
Type:
Pow
Partition coefficient:
67.2
Temp.:
20 °C
pH:
7
Type:
Pow
Partition coefficient:
130.23
Temp.:
30 °C
pH:
7
Type:
Pow
Partition coefficient:
173.8
Temp.:
40 °C
pH:
7
Details on results:
The affinity of Allyl isothiocyanate to octanol was found to be stronger than that to water and the octanol-preference became stronger with temperature (increase in Pow).
Conclusions:
Partition coefficient octanol-water of Allyl Isothiocyanate is 67.20 (Log Kow = 1.83) at 20°C.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
1.83
at the temperature of:
20 °C

Additional information