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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
key study
Study period:
From July 18, 2011 to April 23, 2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
KL2 due to RA
Justification for type of information:
Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification.
Reason / purpose for cross-reference:
read-across source
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes
Type of method:
other: Estimation method
Partition coefficient type:
octanol-water
Analytical method:
not specified
Key result
Type:
Pow
Partition coefficient:
1.01
Temp.:
20 °C
Remarks on result:
other: Based on solubility in distilled water
Key result
Type:
log Pow
Partition coefficient:
0.004
Temp.:
20 °C
Remarks on result:
other: Based on solubility in distilled water
Key result
Type:
Pow
Partition coefficient:
1.03
Temp.:
20 °C
Remarks on result:
other: Based on solubility in buffer solutions
Key result
Type:
log Pow
Partition coefficient:
0.01
Temp.:
20 °C
Remarks on result:
other: Based on solubility in buffer solutions
Key result
Type:
Pow
Partition coefficient:
567
Temp.:
20 °C
Remarks on result:
other: Based on critical micelle concentration
Key result
Type:
log Pow
Partition coefficient:
2.75
Temp.:
20 °C
Remarks on result:
other: Based on critical micelle concentration

The n-octanol solubility of the test substance as the sum of the solubilities of each component was 459 g/L (determined at 20.3 ± 0.5°C). According to information supplied by the sponsor, the solubility of the test substance in distilled water was 455 g/L (determined at 20.0°C), the solubility in buffer solutions was 444 g/L (determined at 20.1 ± 0.1°C) and the critical micelle concentration was 0.81 g/L (determined at 19.7 ± 0.1°C).

Table 1. Pow and Log Pow values of the test substance

Main study - Pow values of the test substance

 

Pow

Log Pow

Based on solubility in distilled water

1.01

0.004

Based on solubility in buffer solutions

1.03

0.01

Based on critical micelle concentration

567

2.75

Conclusions:
Under the conditions of the study, the partition coefficient (Pow values) of the test substance was determined to be 1.01, 1.03 and 567 at 20°C. This corresponds to log Pow values of 0.004, 0.01 and 2.75 based on solubility in water, in buffer solutions and on critical micelle concentration, respectively.
Executive summary:

A study was conducted to determine the partition coefficient of the read across substance, C12-16 ADBAC (99.2% active) using the estimation method according to OECD guideline 107 and EU method A.8, in compliance with GLP. The partition coefficient was calculated as the quotient of the n-octanol solubility and the water solubility. Three aliquots between 1.99 and 2.21 g of read across substance were weighed into glass vessels and to each vessel, 2 mL n-octanol was added. The solutions were stirred at 20.3 ± 0.5°C for 24, 48 or 72 hours. As the blank, 2 mL n-octanol was stirred for 72 hours. After the stirring period, the n-octanol phases were two-times centrifuged at 16421g and 20°C for 5 minutes. Volumes of 50 μL of the n-octanol phases were accurately weighed into volumetric flasks of 50 mL and the flasks were filled up to the mark with methanol. Thereafter, the solutions were further diluted to obtain concentrations within the calibration range. The end solution was 85/15% (v/v) methanol/mobile phase B. Under the conditions of the read across study, the partition coefficient (Pow values) of the read across substance was determined to be 1.01, 1.03 and 567 at 20°C. This corresponds to log Pow values of 0.004, 0.01 and 2.75 based on solubility in water, in buffer solutions and on critical micelle concentration, respectively (Brekelmans, 2012).

Description of key information

The partition coefficient was determined based on the read across substance, C12 -16 ADBAC using an estimation method involving the solubility in n-octanol and in water (CMC), according to OECD 107 Guideline and EU Method A.8 (Brekelmans, 2012).

Key value for chemical safety assessment

Log Kow (Log Pow):
2.75
at the temperature of:
20 °C

Additional information

(based on critical micelle concentration); log Pow values at 20°C: 0.004, 0.01 and 2.75 based on solubility in water, in buffer solutions and on CMC, respectively.