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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
1995-07-19 to 1995-07-25
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted according to an internationally recognised method. No deviation affected the quality of the study. Purity of the test substance is specified. Therefore full validation applies.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
(1989)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(Directive 92/69/EEC)
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3.6
Temp.:
25 °C
Remarks on result:
other: pH not specified
 Reference substances  Log Kow  tR1 tR2  mean tR  k  log k
 Thiourea  --- 1.35 1.35  1.35    
 Aniline  0.9 2.03 2.03  2.03  0.498  -0.302
 Acetophenone  1.7 2.40 2.40 2.40  0.773 -0.112
 Benzophenone  3.2 4.34 4.33  4.33  2.201 0.343
 Naphtalene  3.6 5.25 5.24  5.24  2.873  0.458
 1,2,4 -trichlorobenzene  4.2 8.45 8.44  8.44  5.239  0.719
 n-butylbenzene  4.6 10.70 10.68  10.69  6.900  0.839
 Triphenylamine  5.7 18.82 18.77  18.79  12.885  1.110

tR1, tR2: retention times (1st and 2nd calibration)

k = (tR/t0) -1: capacity factor

t0: dead time = retention time of thiourea

Linear regression parameters: log Kow = a x log k + b

a = 3.262

b = 1.991

r² = 0.995

Test substance:

tR1 = 5.666

tR2 = 5.66

mean tR = 5.663

k = 3.184

log k = 0.503

log Kow = 3.6

Conclusions:
The substance should have low potential for bioaccumulation.
The result is below the threshold (logKow <4) according to Regulation (EC) No.1272/2008 (CLP).
Executive summary:

According to OECD/EC HPLC method, a partition coefficient Log Kow of 3.6 was measured for the substance.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
2009-06-25 to 2009-06-30
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted according to an internationally recognised method. No deviation affected the quality of the study. Purity of the test substance is known. Therefore full validation applies.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
(2004)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(Regulation (EC) No.440/2008)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.4
Temp.:
40 °C
Remarks on result:
other: pH not specified

Dead time was determined in reference substances solution and in test substance solution:

 Formamide in solution of  tR1 tR2 tR3
 Reference substances 2.568 2.568  2.570
 Test substance 2.569 2.570  2.570

Mean dead time (t0): 2.569 minutes (CV = 0.04%)

 Reference substances tR1  tR2 tR3  mean tR  k  log k  log Kow
  Acetophenone  3.328  3.330  3.332  3.330  0.296  -0.529  1.7
  Methyl benzoate  3.612  3.615  3.617  3.615  0.407  -0.390  2.1
  Ethyl benzoate  3.943  3.946  3.949  3.946  0.536  -0.271  2.6
  Benzophenone  4.197  4.202  4.205  4.201  0.635  -0.197  3.2
  Phenyl benzoate  4.452  4.457  4.461  4.457  0.735  -0.134  3.6
  Benzyl benzoate  4.716  4.721  4.724  4.720  0.837  -0.077  4.0

tR1, tR2, tR3: retention times (1st, 2nd and 3rd injection)

capacity factor k = (tR-t0)/t0

Linear regression parameters: log Kow = a + b x log k

a = 4.246 (3.83 - 4.67)

b = 5.178 (3.82 - 6.54)

r² = 0.9653

Test substance:

Mass injected: 1.09 µg

tR  k  log k  log Kow
 4.358  0.6963  -0.157  3.432
 4.365  0.6990  -0.156  3.440
 4.368  0.7002  -0.155  3.444
Conclusions:
The substance should have low potential for bioaccumulation.
The result is below the threshold (logKow <4) according to Regulation (EC) No.1272/2008 (CLP).
Executive summary:

According to OECD/EC HPLC method, a partition coefficient Log Kow of 3.4 was measured for the substance.

Description of key information

The substance should have low potential for bioaccumulation.

The result is below the threshold (logKow <4) according to Regulation (EC) No.1272/2008 (CLP).

Key value for chemical safety assessment

Log Kow (Log Pow):
3.6
at the temperature of:
25 °C

Additional information

Two fully reliable studies, conducted according to the OECD guideline, are available. Both provide very consistent results. However, the (Rudio, 1995) study was prefered and considered as key, because calibration covered a wider range of log Kow values, and with a better regression coefficient; moreover, it was conducted at 25°C, while (Broto, 2009) study was conducted at 40°C.