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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
February from 08 to 09, 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
adopted 13 April 2004
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
Remarks on result:
other: HPLC method
Details on results:
Retention times of the three components of test item are higher than the last eluting standard; therefore an accurate value of log Pow could not be given.
The extrapolated log Pow values for the three peaks are:
7.78 based on the first eluting peak at retention time 34.8 min
8.49 based on the second eluting peak at retention time 51.4 min
9.19 based on the last eluting peak at retention time 76.6 min

Measured and calculated data of test item based on the eluted peaks

Test Item Retention time (min) log k log Pow Pow Repeatability log unit
Calculated

Test item

(Peak 1)

 34.96 1.334 7.79 6.14E+07 0.015
34.95 1.333 7.79 6.13E+07
34.77 1.331 7.78 6.00E+07
34.75 1.331 7.78 5.99E+07
34.70 1.330 7.77 5.95E+07
34.68 1.330 7.77 5.94E+07

Mean

 34.80 1.331 7.78 6.02E+07 -

Test item

(Peak 2)

 51.73 1.510 8.50 3.13E+08 0.018
51.60 1.509 8.49 3.10E+08
51.43 1.508 8.48 3.05E+08
51.34 1.507 8.48 3.03E+08
51.22 1.506 8.48 3.00E+08
51.29 1.506 8.48 3.02E+08

Mean

 51.44 1.508 8.49 3.06E+08 -

Test item

(Peak 3)

 77.29 1.689 9.21 1.63E+09 0.024
76.72 1.686 9.20 1.58E+09
76.25 1.683 9.19 1.54E+09
76.55 1.685 9.19 1.56E+09
76.27 1.683 9.19 1.54E+09
76.41 1.684 9.19 1.55E+09

Mean

 76.58 1.685 9.19 1.57E+09 -

Results on reference substances

Chemical name log Pow
OECD 117		 Retention time (min) log k Calculated Repeatability Dlog Pow log unit Accuracy log unit log PowCalculated
Thiourea - 1.55 —
1.55
1.55
1.55
1.55
1.55
Mean 1.55
CV% 0
Methyl Benzoate 2.1 2.89 -0.063 0.01 0.1 2.2
2.9 -0.06 2.2
2.89 -0.063 2.2
2.89 -0.063 2.2
2.89 -0.063 2.2
2.89 -0.063 2.2
Mean 2.89 -0.063 2.2
CV% 0.14 - -
Benzophenone 3.2 3.78 0.158 0.01 0.12 3.1
3.78 0.158 3.1
3.77 0.156 3.1
3.77 0.156 3.1
3.77 0.156 3.1
3.77 0.156 3.1
Mean 3.77 0.157 3.1
CV% 0.14 - -
Diphenylamine 3.4 4.03 0.204 0.01 0.14 3.3
4.03 0.204 3.3
4.02 0.202 3.3
4.02 0.202 3.3
4.01 0.201 3.3
4.01 0.201 3.3
Mean 4.02 0.202 3.3
CV% 0.22 - -
Naphthalene 3.6 4.53 0.284 0.01 0.02 3.6
4.53 0.284 3.6
4.52 0.282 3.6
4.52 0.282 3.6
4.52 0.282 3.6
4.52 0.282 3.6
Mean 4.52 0.283 3.6
CV% 0.11 - -
Phenanthrene 4.5 7.08 0.552 0.01 0.16 4.7
7.09 0.553 4.7
7.07 0.552 4.7
7.07 0.552 4.7
7.06 0.551 4.7
7.06 0.551 4.7
Mean 7.07 0.552 4.7
CV% 0.17 - -
Triphenylamine 5.7 12.66 0.855 0.01 0.17 5.9
12.66 0.855 5.9
12.63 0.854 5.9
12.63 0.854 5.9
12.61 0.853 5.9
12.61 0.853 5.9
Mean 12.63 0.854 5.9
CV% 0.18 - -
DDT 6.5 16.22 0.976 0.01 0.15 6.4
16.22 0.976 6.4
16.17 0.975 6.4
16.16 0.974 6.4
16.15 0.974 6.3
16.15 0.974 6.3
Mean 16.18 0.975 6.4
CV% 0.2 - -
Conclusions:
log Kow > 6.5 at 25 °C
Executive summary:

In the course of the study the partition coefficient (Pow) of was determined using high performance liquid chromatography, in accordance with the OECD guideline 117. The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using seven reference items. The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values.

Retention times of the three components of the test item resulted to be higher than the last eluting standard; therefore an accurate value of log Pow could not be given. The extrapolated log Pow values for the three peaks are: 7.78 based on the first eluting peak at retention time 34.8 min; 8.49 based on the second eluting peak at retention time 51.4 min; 9.19 based on the last eluting peak at retention time 76.6 min

Conclusion

log Kow > 6.5 at 25 °C

Description of key information

log Kow > 6.5 at 25 °C

Key value for chemical safety assessment

Additional information

OECD 117 - HPLC method