Propanoic acid, 2-hydroxy-, propyl ester, (2S)-

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Qualifier:

no guideline followed

Principles of method if other than guideline:

Test method is not further specified in the publication.

GLP compliance:

not specified

Type of method:

other: Handbook data or collection of data.

Specific details on test material used for the study:

not specified

Key result

Type:

log Pow

Partition coefficient:

0.51

Remarks on result:

other: Temperature and pH were not reported in this publication.

Conclusions:

The log Pow of Proply (S)-lactate is reported to be 0.51.

Executive summary:

According to published data the log Pow of Propyl (S)-lactate is 0.51.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2022-12-14

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Please refer to QPRF/QMRF documentation for detailed information on model suitability.

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Principles of method if other than guideline:

QSAR prediction using KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.

GLP compliance:

no

Type of method:

other: QSAR calculation.

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCCOC(=O)C(C)O (canonical)

Key result

Type:

log Pow

Partition coefficient:

0.31

Temp.:

20 °C

Remarks on result:

other: pH not available in QSAR prediction.

Details on results:

see QPRF/QMRF

Conclusions:

The estimated log Pow = 0.31 for Propyl (S)-lactate is very low and suggests hydrophilic properties associated with only a minor potential for adsorption and bioaccumulation.

Executive summary:

For the determination of the log Pow of Propyl (S)-lactate, KOWWIN model version 1.68 has been applied. Based on the calculated log Pow value of 0.31 it can be inferred that Propyl (S)-lactate has only a minor potential for adsorption and bioaccumulation.

Description of key information

In a weight-of-evidence approach the partition coefficient of Propyl (S)-lactate is assessed to be within the range of 0.31 and 0.51. Therefore the log P_ow of 0.51 is used as worst-case value.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.51

at the temperature of:

20 °C

Additional information

In a weight-of-evidence approach the partition coefficient of Propyl (S)-lactate is assessed to be within the range of 0.31 and 0.51.

According to the study from Clary et al. (1998), the log Pow of Propyl (S)-lactate is 0.51.

Supportingly, a QSAR calculation using the software model KOWWIN (EpiSuite) has been conducted, resulting in a log Pow value of 0.31. Propyl (S)-lactate is within the applicability domain of the model and the result is considered adequate for a regulatory purpose.

In conclusion, adopting a worst-case approach, the highest reported partition coefficient of log Pow = 0.51 is selected as the key value for chemical safety assessment. The weight of evidence indicates that this value is fully appropriate for risk assessment and the chosen log Pow = 0.51 suggests hydrophilic properties associated with insignificant potential for adsorption and bioaccumulation.