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Physical & Chemical properties

Partition coefficient

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Administrative data

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
14 to 15 November 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Principles of method if other than guideline:
Not applicable
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
3
Temp.:
35 °C
pH:
7

Table 4.7/1: Partition coefficient determination by reverse-phase HPLC


 























































































Substance



log Pow



tR1



tR2



tRm



k



log k



Thiourea



X



2.101



2.102



x



x



X



Benzyl alcohol



1.1



2.573



2.574



2.10



0.225



-0.649



Benzene



2.1



3.884



3.885



2.57



0.848



-0.071



Toluene



2.7



4.943



4.942



3.88



1.352



0.131



1 ,4-Dichlorbenzene



3.4



6.211



6.210



4.94



1.955



0.291



Cumene



3.7



7.654



7.651



6.21



2.641



0.422



1 ,2,4-Trichlorobenzene



4.2



9.581



9.575



7.65



3.558



0.551



Test substance



3.0



5.231



5.233



5.232



1.4897



0.1731



 


tR1, tR2, tRm: retention times (1stmeasurement, 2ndmeasurement, average)


k = (tR/t0)-1: capacity factor t0: "dead time", i.e. retention time of thiourea


Linear regression parameters: log Pow = a * log k + b


Correlation coefficient r = 0.9831
a = 2.5930
b = 2.5749

Conclusions:
The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
Executive summary:

The n-octanol/water Partition Coefficient of the test item was determined according to the OECD
guideline No. 117 (HPLC method), and under GLP.


After calibration with 6 reference substances, with logKow ranging from 1.1 to 4.2, the capacity factors k derived from retention times tR were calculated. Both calibration mixture and test item (in phosphate buffer) were injected twice. The logKow of the test item was derived from the calibration linear regression parameters of the relationship log Kow= f (log k).


The Partition coefficient n-octanol/water of test item was determined as logKow = 3.0 (at pH7).

Description of key information

Experimental partition coefficient (log Kow) = 3.0. (OECD 117, GLP)


The data is relevant for classification in aquatic chronic toxicity hazard class, according to CLP criteria.
The substance has low potential for bioaccumulation (log Kow <4).

Key value for chemical safety assessment

Log Kow (Log Pow):
3
at the temperature of:
35 °C

Additional information

A fully reliable experimental study, conducted according to a recognized OECD method and under GLP, is available.
It is considered as a key study; the result is retained as key data for CSA.