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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:
13 November 2018 to 14 November 2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
Version / remarks:
March 04, 2016
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
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
Specific details on test material used for the study:
Appearance: White powder
Purity/Composition: 99.72%
Test item storage: At room temperature desiccated
Analytical method:
high-performance liquid chromatography
Key result
Type:
Pow
Partition coefficient:
44
Temp.:
35 °C
pH:
7
Key result
Type:
log Pow
Partition coefficient:
1.6
Temp.:
35 °C
pH:
7
Key result
Type:
Pow
Partition coefficient:
150
Temp.:
35 °C
pH:
4
Key result
Type:
log Pow
Partition coefficient:
2.2
Temp.:
35 °C
pH:
4

Calculation Method

Pow Calculation

The Pow of the test item was calculated to be 5.9 × 102 (log Pow 2.8) using the Rekker calculation method.

pKa Values

No pKa values for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

The pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method.  The results are given in Table 7.

Table 7       

pKa Values of the Test Item

Acidic
PHENOL pKa 8.1

HPLC Method

pH 4

UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 4 and Figure 5, respectively.  In the chromatogram of the test solution, one test item peak was  observed.

The results of the HPLC method are given in the Table 8.  Figure 6 shows the calibration curve of the log k’ of the reference substances as function of log Pow.  The equation of the regression line was: log k’ = 0.460 × log Pow – 0.676 (r = 0.998, n = 12).

Table 8       

pH 4:  Pow of the Test Item

Substance Retention time (min) log Pow Pow
tr,1 tr,2 mean
Formamide (t0) 0.649 0.656 0.653    
2-Butanone 0.842 0.836   0.3  
Nitrobenzene 1.589 1.584   1.9  
Toluene 3.485 3.477   2.7  
1,4-Dichlorobenzene 5.855 5.838   3.4  
Biphenyl 10.194 10.169   4  
1,2,4-Trichlorobenzene 11.411 11.391   4.2  
Test item 2.017 2.01 2.086 2.2 1.5× 102

pH7

UPLC-UV chromatograms of the test item solution and corresponding blank are shown in Figure 7 and Figure 8, respectively.  In the chromatogram of the test solution, one test item peak was  observed.

The results of the HPLC method are given in the Table 9.  Figure 9 shows the calibration curve of the log k’ of the reference substances as function of log Pow.  The equation of the regression line was: log k’ = 0.460 × log Pow – 0.694 (r = 0.998, n = 12).

Table 9       

pH 7:  Pow of the Test Item

Substance Retention time (min) log Pow Pow
tr,1 tr,2 mean
Formamide (t0) 0.622 0.622 0.622    
2-Butanone 0.791 0.789   0.3  
Nitrobenzene 1.49 1.491   1.9  
Toluene 3.235 3.249   2.7  
1,4-Dichlorobenzene 5.372 5.409   3.4  
Biphenyl 9.24 9.292   4  
1,2,4-Trichlorobenzene 10.34 10.393   4.2  
Test item 1.346 1.339 1.343 1.6 44
Conclusions:
The HPLC method at pH 4 and pH 7 was applied for the determination of the partition coefficient (Pow) of 4-Hydroxy-benzophenone.
The Pow and log Pow values of the test item at pH 4 and pH 7 were:

pH 4: Pow 150; log Pow 2.2

pH 7: Pow 44; log Pow 1.6.
Executive summary:

In this guideline (OECD 117) study conducted with GLP certification, the test material (EC 214-507-1) was determined to have the partition coefficients below:

  pH 4 pH 7
Pow log Pow Pow log Pow
Test item 150 2.2 44 1.6

Description of key information

Study conducted to recognised testing guidelines with GLP certification.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.6
at the temperature of:
35 °C

Additional information

log Pow 1.6 at 35 °C and pH 7

log Pow 2.2 at 35 °C and pH 4