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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
other: Endpoint Assessment Report
Adequacy of study:
key study
Study period:
February 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
- Principle of test: Screening procedure used to examination partition co-efficient n-octanol/water in terms of the chemical functionality present within the substance with the support of computational prediction models.
- Short description of test conditions: Using the US EPA Estimation Program Interface (EPI) Suite version 4.11, the partition coefficients of the constituents of the substance were estimated. The molecular weights of the substances were within the accepted molecular weight range (18.02–719.92 g mol-1, average 199.98 g mol-1) for reliable log P estimation. All fragments in the constituents were identified and assigned fragment coefficients.
- Parameters analysed / observed: Potential of PPG-2 myristic ether propionate topartition to octanol.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Remarks on result:
other: Quantitative result not determined
Conclusions:
According to the structural assessment and (Q)SAR modelling carried out on PPG-2 myristic ether propionate, the constituents are expected to have high log Kow values (>6), indicating that they are highly insoluble in water and would partition into the n-octanol phase.
Executive summary:

PPG-2 myristic ether propionate has been assessed in terms of partition co-efficient n-octanol/water. The assessment is based on an examination of the chemical functionality present within the substance with the

support of computational prediction models.

The constituents of the substance are expected to be insoluble in water due to the presence of long non-polar hydrocarbon chains. Ester, ether and alcohol functionalities are also present which may confer some polarity to the structures, however it is believed that this would not be enough to offset the lipophilicity of the tetradecyl (C14) hydrocarbon chains. Therefore these constituents are expected to partition preferentially into the n-octanol phase. According to the structural assessment and (Q)SAR modelling carried out on PPG-2 myristic ether propionate, the constituents are expected to have high log Kow values ranging from 6.04 - 7.53, indicating that they are highly insoluble in water and would partition into the n-octanol phase.

Description of key information

Estimated Log Kow values of the constituents ranged from 6.04 - 7.53 at 25 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.04
at the temperature of:
25 °C

Additional information

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