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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data from handbook or collection of data
Principles of method if other than guideline:
No details provided, database match
Type:
log Pow
Partition coefficient:
3.88

log Pow= 3.88

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
6 Feb 2013 - 15 May 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
UK GLP Monitoring Authority
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.6
Temp.:
21 °C
pH:
>= 7.1 - <= 7.3

Determination of the partition coefficient of TETD

Sample A B C D E F    
   
n-octanol volume (mL) 20 20 15 15 10 10    
Test substance in n-octanol (mg/L) 1035 1027 994.4 1040 1048 1036    
Total test substance in n-octanol (mg) 20700 20500 14900 15600 10500 10400    
   
Aqueous volume (mL) 10 10 15 15 20 20    
Test substance in aqueous phase (mg/L) 0.2661 0.2522 0.2524 0.2425 0.2547 0.2544    
Total test substance in aqueous phase (mg) 2.66 2.52 3.79 3.64 5.09 5.09    
   
Total test substance added (mg) 20400 20400 15300 15300 10200 10200    
Total test substance recovered (mg) 20700 20500 14900 15600 10500 10400    
   
pH of aqueous phase after partition 7.3 7.2 7.1 7.2 7.2 7.3    
   
Pow 3890 4070 3940 4290 4110 4070    
log10Pow 3.59 3.61 3.6 3.63 3.61 3.61    

HPLC analysis of the respective phases

Sample Peak area CA (mg/L) Dilution factor CB (mg/L)
18.07 mg/L std 241.04 - - -
n-octanol A 275.84 20.69 50 1035
n-octanol B 273.81 20.54 50 1027
n-octanol C 265.11 19.89 50 994.4
n-octanol D 277.24 20.8 50 1040
18.07 mg/L std 240.71 - - -
n-octanol E 279.39 20.95 50 1048
n-octanol F 276.37 20.73 50 1036
aqueous A 3.5487 0.2661 1 0.2661
aqueous B 3.3633 0.2522 1 0.2522
18.07 mg/L std 241.21 - - -
aqueous C 3.3662 0.2524 1 0.2524
aqueous D 3.2336 0.2425 1 0.2425
aqueous E 3.3965 0.2547 1 0.2547
aqueous F 3.3924 0.2544 1 0.2544
18.07 mg/L std 240.78 - - -

The detector calibration was found to be linear over the range 0 to 30 mg/L, with a regression coefficient of 0.9999.

Standard calibration for TETD by HPLC

Standard concentration (mg/L)  Peak area
30.12 403.4
24.09 321.28
18.07 241.97
12.05 157.38
6.023 80.69
1.506 16.227
0.6023 8.1131
0.3012 3.9106
0.1205 1.6255
0.06023 0.8874

The mean recoveries of TETD from the method verification samples were as follows:

Solvent system   High fortification level (%) LOQ fortification level (%)
n-octanol  101 104
Aqueous 99 102

Description of key information

Log Pow = 3.6, 21 °C, pH 7.1 - 7.3 (OECD 107, shake flask method)

Key value for chemical safety assessment

Log Kow (Log Pow):
3.6
at the temperature of:
21 °C

Additional information

The log Pow was experimentally determined using the shake flask method. The value obtained is in good agreement with data published in secondary literature sources.