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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27 Mar to 18 Apr 1995
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
> 6
Remarks on result:
other: pH and temperature were not reported

pH and temperature are not reported

log10Kowcalculated using the regression equation, log10Kow= a log10k + b

 

Peak no.

Calculated log10Kow(UV)

Calculated log10Kow(RI)

1

5.3

-1

2

7.5

7.42

 

1Not detected by RI. Based on detection limit, this component was present at less than 1% w/w.

2Slight differences in log10Kowestimation is within experimental error. This component is present at greater than 1 % w/w.

Conclusions:
log Pow of the substance was determined to be > 6.0
Executive summary:

The octanol / water partition co-efficient was determined to be log Pow > 6.0 using OECD Test Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) which was reported in: NPG 2EH: Determination of octanol-water partition coefficient (log10 kow), Brixham Environmental Laboratory, Brixham, UK Dated: 12-July-1995.

Description of key information

NPG 2EH: Determination of octanol-water partition coefficient (log10 kow)

The octanol / water partition co-efficient was determined to be log Pow > 6.0 using OECD Test Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) which was reported in: NPG 2EH: Determination of octanol-water partition coefficient (log10 kow), Brixham Environmental Laboratory, Brixham, UK Dated: 12-July-1995.

QSAR Estimation (KOWWIN)

The partition coefficient of 2,2 -dimethylpropane-1,3 2 -ethylhexanoate CAS 28510 -23 -8 was determined to be log Pow 7.51 using a validated QSAR estimation tool (KOWWIN (the Log Octanol-Water Partition Coefficient Program). QSAR results are acceptable as it meets the requirements of Regulation (EC) No 1907/2006 Annex XI paragraph 1.3.

Key value for chemical safety assessment

Log Kow (Log Pow):
6

Additional information

The log Pow of the substance NPG di-2-ethylhexanoate (CAS 28510-23-8) was determined by HPLC method according to OECD Guideline 117. The QSAR calculation (log Pow = 7.51) with KOWWIN (v1.68) is supports this.