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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:
2012-03-14 to 2012-03-15
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 13th April 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
May 2008
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
August 1996
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
pH:
6.4
Remarks on result:
other: The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes): 7.20
Key result
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
pH:
6.4
Remarks on result:
other: The extrapolated log Pow value calculated for Aldehyde L (peak 2, retention time: 13.53 minutes ): 7.41
Details on results:
Retention times of components of Aldehyde L are higher than the last eluting standard (DDT). Therefore an accurate value of log Pow could not be given. The extrapolated log Pow values calculated for Aldehyde L (peak 1) and Aldehyde L (peak 2) are 7.20 and 7.41, respectively.

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using 7 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.

Conclusions:
The extrapolated log Pow values calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 minutes) are 7.2 and 7.41, respectively.
Executive summary:

The partition coefficient (n-octanol/water) of Aldehyde L was assessed in accordance with OECD guideline no. 117, EU method A.8 and OPPTS 830.7570 guideline. In the course of this study the partition coefficient (Pow) of Aldehyde L was determined using high performance liquid chromatography. Retention times of components of Aldehyde L are higher than the last eluting standard (DDT); therefore an accurate value of log Pow could not be given. The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively.

Description of key information

The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.41

Additional information

For the target substance no data on the partition coefficient is available. The target substance consists mainly of Aldehyd L (Dodecanoic acid, 2,2-dimethyl-3-oxopropyl ester (CAS 102985-93-3)) and 1,4- Phenylenediamine (106-50-3).The substance undergoes hydrolysis within a few hours forming the respective Aldehyde L and 1,4- Phenylenediamine. Based on the results of the hydrolysis study it was concluded, that an experimental determination of the logPow of the parent compound is technically not possible. Instead the log Pow of the hydrolysis product Aldehyde L (Dodecanoic acid, 2,2-dimethyl-3-oxopropyl ester (CAS 102985-93-3)) was determined For further justification please refer to the attached read across justification. The partition coefficient (n-octanol/water) of Aldehyde L was assessed in accordance with OECD guideline no. 117, EU method A.8 and OPPTS 830.7570 guideline. In the course of this study the partition coefficient (Pow) of Aldehyde L was determined using high performance liquid chromatography. Retention times of components of Aldehyde L are higher than the last eluting standard (DDT); therefore an accurate value of log Pow could not be given. The extrapolated log Pow value calculated for Aldehyde L (peak 1, retention time: 12.56 minutes) and Aldehyde L (peak 2, retention time: 13.53 miutes) are 7.20 and 7.41, respectively.

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