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EC number: 944-817-9 | CAS number: 244626-73-1
Table 4.7/1: Equilibrium test
Equilibration time (h)
The mean log Pow determined during the equilibrium test was 4.994 with a RSD of 0.23 %.
The slope was not significantly different from 0, indicating that equilibrium was already reached after 47 hours.
Table 4.7/2: Main tests
Determined log POW,i values of the experimental units
Sampling / time point
Statistical values of the logPOW,i values of the 3 experimental units
Standard deviation, SD
Rel. standard deviation, RSD%
The state of equilibrium was also checked. The weighted average log Pow was calculated to be 4.994, with a weighted standard error of 0.018.
The partition coefficient (log Pow) of the test substance was measured under GLP according OECD 123 guideline, slow-stirring method.
A preliminary assay was conducted with a single vessel, to determine the equilibration time, which was reached from two days. In the main test, three vessels were prepared, and four samples were taken in each phase after equilibration at 25 °C, between 47 and 89 hours. The concentrations were measured in each phase with LC-MS/MS fully validated analysis method.
The overall average log Kow was calculated, weighted for the variance, to 4.99 (at 25°C).
Approximate Pow: 2.45 x 105
Regression parameters: log Pow = 5.9170 x log k + 3.0388 (r = 0.9815)
Table 4.7/1: Partition coefficient of sample
(To) Dead time
RT = Retention time
Mean RT = = Mean retention time
STD = standard deviation
CV= coefficient of variation
Mean log10Pow: 4.91
Partition coefficient: 8.13 x 104
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method. The system was calibrated with 6 reference substances, and the result for the sample was interpolated from the linear regression.
Partition coefficient (log Pow) = 4.91 at 30°C.
Approximate solubility in n-octanol: >12.5 g/L
Approximate solubility in water: 1.7 x 10-2 g/L
Approximate Pow: >758
Determination 1: log Pow = (log k + 0.586) / 0.253 (r = 0.985)
Determination 2: log Pow = (log k + 0.411) / 0.275 (r = 0.990)
Mean Partition coefficient
1.98 x 105
1.77 x 105
1.56 x 105
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.The system was calibrated with 6 reference substances, and the result for the sample was interpolated from the linear regression.
Partition coefficient (log10Pow) = 5.25 at 30.0°C
Partition coefficient (log Kow) = 4.99 (experimental; slow-stir).The substance has potential for bioaccumulation; the endpoint is relevant for classification according to CLP.
Three reliable studies, conducted according to recognized OECD/EC methods and under GLP, are available, and provide consistent results. Two (Safepharm 2008 and Firmenich 2009) were performed with the HPLC method, based on comparative elution versus standards, the choice of which leading to restrictions on accuracy. The more recent one (Fraunhofer 2012) was performed with the slow-stirring method, which is considered of higher quality, as based on actual phase partitioning and analysis. Therefore the slow-stirring result is prefered and retained as key data for purpose of CSA, rather than the mean value.
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