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EC number: 807-130-4
CAS number: 53716-82-8
The preliminary estimation of
partition coefficient was a log Kow value of -0.28 (KOWWIN
The determination of partition
coefficient was performed using the shake-flask method. This was due to
the expected partition coefficient obtained in the preliminary
The mean peak areas obtained for
the standard, stock and sample solutions are shown in the following two
Mean peak area
Standard 25.3 mg/L
Standard 25.6 mg/L
Organic phase matrix blank
Standard 501 mg/L
Standard 523 mg/L
Aqueous phase matrix blank
Stock solution A
Stock solution B
The total weights and analyzed
concentration of the respective phases are shown in the following table:
Total weight [mg]*
Analyzed concentration [mg/L]
* from analysis of the stock
solution; ** from analysis of the respective phase
pH of n-octanol saturated
pH of stock solution: 5.57
Temperature: 22.0 ± 0.5°C
The partition coefficient
determined for each sample is shown in the following table:
Organic/Aqueous volume ratio
Mean partition coefficient
Pow standard deviation: 2.48E-03
The typical chromatograms are
The linearity of the detector
response with respect to concentration was assessed over the nominal
concentration range of 125.1 to 2002 mg/L for aqueous samples. This was
satisfactory with a correlation coefficient of 1.00 being obtained. The
linearity of the detector response with respect to concentration was
assessed over the nominal concentration range of 10.23 to 102.3 mg/L for
organic samples. This was satisfactory with a correlation coefficient of
0.999 being obtained.
log Kow [CyreneTM/Gem
Diol]: -1.52 at 22.0 ± 1.0°C and pH 5.18 to 5.24 (OECD 107)
In contact with water, the ketone
group of Cyrene™ ((1S,5R)-6,8 -dioxabicyclo[3.2.1]octan-4-one) hydrates
to form the Gem Diol form. The hydration is fully reversible and a
dynamic equilibrium is established (see attached document in Section 13
for further details).
At the concentrations used in the
log Kow study, the Gem Diol form would have been the major
species present. A log Kow value of -1.52 at 22.0 ± 1.0°C and
pH 5.18 to 5.24 was determined for Cyrene™/Gem Diol using a flask method
in accordance with OECD Test Guideline 107 and in compliance with GLP.
The result is considered to be reliable.
Therefore, the measured value is
considered representative of the Gem Diol form. At concentrations
relevant for the environment and in vivo, the Gem Diol form also
predominates. Therefore, the measured value may be used for both the
environment and human health chemical safety assessment. It is not
possible or useful to measure a log Kow for Cyrene™ itself
but the measured value has been reported for completeness.
measured value is supported by a calculated value for the Gem Diol form
of -1.0. This result was obtained using the algorithm from the WSKOWWIN
v.1.43 program (part of Epi Suite v.4.11) with the measured water
solubility of 560 g/L and molecular weight of 146.14 g/mol as inputs.
KOWWIN v1.69 gives a prediction of 0.6 for the Gem Diol form; however,
this is not considered reliable because multiple, poorly supported
correction factors are applied. Any remaining uncertainty in the value
of log Kow is not considered to be important for the chemical
safety assessment as the log Kow is very low.
of log Kow
from WSKOWWIN: log S (mol/L) = 0.796 - 0.854 log Kow -
0.00728 MW +ΣCorrections
No correction factors are
applicable to Gem Diol
MW = 146.14 g/mol
WS = 560 g/L
Solubility, S = 3.83 mol/L
Log S (mol/L) = 0.583
Log Kow = [log S
(mol/L) + 0.00728 MW -0.796] / -0.854 = -1.0
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