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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
test procedure in accordance with generally accepted scientific standards and described in sufficient detail
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
Deviations:
yes
Remarks:
Study followed the principles of the slow stirring method (but date of study before publication of TG). LogPow were measured for several components (PAH) combined in one solution; only single experiments but with two different substance concentrations.
GLP compliance:
no
Type of method:
slow-stirring method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Commercially available PAH substances with a purity of ≥ 95 % (see under test material) were purchased and used dissolved in n-octanol.
Concentrations were:
Naphthalene 105.1 mg/L
Phenanthrene 139.0 mg/L
Anthracene 94.6 mg /L
Fluoranthene 244.7 mg/L
Benz[a]anthracene 9.8 mg/l
Chrysene 32.0 mg/L
Benzo[k]fluoranthene 11.35 mg/L
Benzo[def]chrysene (benzo[a]pyrene) 14.89 mg/L
Benzo[ghi]perylene 16.58 mg/L
The experiment was repeated with a lower concentration that was 1/10 of the concentrations reported above.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 4.6 - <= 6.2
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: range of log Pow values for selected PAH (phenanthrene to benzo[ghi]perylene)
Key result
Type:
log Pow
Partition coefficient:
4.57
Temp.:
25 °C
pH:
7
Remarks on result:
other: logPow value for phenanthrene
Key result
Type:
log Pow
Partition coefficient:
6.22
Temp.:
25 °C
Remarks on result:
other: log Pow value for benzo[ghi]perylene
Type:
log Pow
Partition coefficient:
5.23
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: logPow value for fluoranthene
Type:
log Pow
Partition coefficient:
5.91
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: logPow value for benz[a]anthracene
Type:
log Pow
Partition coefficient:
5.81
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: logPow value for chrysene
Type:
log Pow
Partition coefficient:
6.11
Temp.:
25 °C
pH:
ca. 7
Remarks on result:
other: log Pow value for benzo[kl]fluoranthene
Type:
log Pow
Partition coefficient:
6.13
Temp.:
25 °C
Remarks on result:
other: log Pow value for benzo[def]pyrene (benzo[a]pyrene)

Concentration influence

A small effect of compound concentrations (10:1) on Pow was found. The use of lower substance concentrations led to a mean decrease in logPow of 0.12. In view of the modesty of the concentration dependency, mean log Kow values for the combined concentrations are calculated (see table below and table under Attached background material).

Mixture influence

The logPow values of phenanthrene, fluoranthene, and chrysene determined in a mixture of three compounds were not significantly different from the ones determined in the complete mixture (see Attached background material).

LogPow values for PAH measured by de Maagd et al. (1998) using the slow stirring method:

Substance

LogPow (mean)

Naphthalene

3.33

Phenanthrene

4.57

Anthracene

4.68

Fluoranthene

5.23

Benz[a]anthracene

5.91

Chrysene

5.81

Benzo[k]fluoranthene

6.11

Benzo[def]chrysene (benzo[a]pyrene)

6.13

Benzo[ghi]perylene

6.22

Description of key information

The determination of Pow is not applicable to the substance Distillates (coal tar), high-temperature, heavy oils (EC no. 310-231-1; CAS no. 140203-21-0) itself, but only to single PAHs. The selected four- and five-ring PAHs, phenanthrene (~0.21%), fluoranthene (~1.6%), benz[a]anthracene (~1.2%), chrysene (~1.25%), benzo[a]pyrene (~1.1%), and benzo[g,h,i]perylene (~0.6%), cover the relevant logPow range from 4.6 to 6.2 of the target compound. These represent about 4% of the total out of only approx.13% analysable by GC.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.2
at the temperature of:
20 °C

Additional information