Sodium (S)-lactate

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013-04-09 to 2013-05-08

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

Version / remarks:

adopted 27th July 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.2 (Boiling Temperature)

Version / remarks:

adopted 29th December 1992

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

method according to Siwoloboff

Specific details on test material used for the study:

- Name of test material used in the report: PURASAL S
- Batch/Lot Number: 1208001453
- Appearance: colourless liquid
- Expiry date: 13 August 2014
- Storage: at room temperature (15-25 °C)

Key result

Boiling pt.:

115 °C

Atm. press.:

ca. 1 Bar

Remarks on result:

other: Boiling point of a concentrated aqueous solution

Preliminary test:

Around 120 °C the test item was boiling, therefore the samples in a glass tube were heated from 110 °C to 125 °C with a rate of 0.5 °C/min, and the boiling point was around 115 °C.

Main test:

According to the preliminary test the boiling point was observed around 115 °C/388 K, therefore the samples in a glass tube were heated from 104 °C to 119 °C with a rate of 0.5 °C/min. A small amount of the test item was heated in the electronic controlled sample block and the temperature around the sample was displayed. The sample was observed visually while raising the temperature. A phase transformation from liquid to vapour usually is deduced by the formation of bubbles. The test item was assessed visually for any possible changes in its appearance, consistency and colour. The boiling point was observed around 115 °C for the three parallel measurements.

 

Conclusions:

In a GLP study conducted according to OECD 103, the boiling point of Sodium (S)-lactate was observed around 115 °C/388.

Executive summary:

In a GLP study conducted according to OECD 103, the boiling point was determined by using the capillary method. The sample was observed visually while raising the temperature. The boiling point was observed around 115 °C/388 K.

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2022-11-16

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:

The test item Sodium (S)-lactate is only available and marketed as concentrated aqueous solution due to the substance's hygroscopic properties. Experimental determination of the boiling point of an aqueous solution is not reasonable because the result will be highly influenced by the boiling point of water (see supporting information). Therefore, the boiling point of the test item is estimated by QSAR prediction. 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 MPBPVP v1.43 of EpiSuite v4.1.

GLP compliance:

no

Type of method:

other: QSAR calculation.

Specific details on test material used for the study:

Canonical: CC(C(=O)[O-])O.[Na+]
Isomeric: C[C@@H](C(=O)[O-])O.[Na+]
Stereoisomers do exist. The input of the respective canonical SMILES and isomeric SMILES (see above) for Sodium (S)-lactate and Sodium (R)-lactate all result in identical QSAR predictions. Stereochemistry is not expected to influence boiling point predictions for the different lactates.

Key result

Boiling pt.:

436.66 °C

Remarks on result:

other: Adapted Stein and Brown Method.

See QPRF/QMRF.

Conclusions:

Estimated boiling points from MPBPWIN can only be recommended for screening purposes. However, due to the substance’s hygroscopic properties, the test item Sodium (S)-lactate is only available and marketed as aqueous solution and therefore the boiling point estimation for the “pure” substance using the MPBPVP methodology is considered adequate for a regulatory conclusion. The estimated boiling point for Sodium (S)-lactate is 436.66 °C.

Executive summary:

Crystalline Sodium (S)-lactate has hygroscopic properties and is extremely difficult to isolate. Therefore, the substance is only manufactured and marketed as a concentrated aqueous solution. It can be concluded that the experimental determination of the boiling point of an aqueous solution of Sodium (S)-lactate is not representative for the "pure" substance as it will be highly influenced by the boiling point of pure water. Therefore, a QSAR estimation using MPBPVP v1.43 of EpiSuite v4.1 is considered to be more practical in this case. The estimated boiling point for "pure" Sodium (S)-lactate is 436.66 °C and the substance is considered to be in the applicability domain of the model. MPBPVP methodology is considered adequate for a regulatory conclusion.

Description of key information

The QSAR estimation using MPBPVP v1.43 of EpiSuite v4.1 resulted in a boiling point of 436.7 °C for Sodium (S)-lactate.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

436.7 °C

Additional information

Crystalline Sodium (S)-lactate has hygroscopic properties and is extremely difficult to isolate. Therefore, the substance is only manufactured and marketed as a concentrated aqueous solution. It can be concluded that the experimental determination of the boiling point of an aqueous solution of Sodium (S)-lactate is not representative for the "pure" substance as it will be highly influenced by the boiling point of pure water. Therefore, a QSAR estimation using MPBPVP v1.43 of EpiSuite v4.1 is considered to be more practical in this case. The estimated boiling point for "pure" Sodium (S)-lactate is 436.7 °C and the substance is considered to be in the applicability domain of the model. MPBPVP methodology is considered adequate for a regulatory conclusion.

Supporting information on this endpoint can be derived from an experimental study conducted to OECD 103 study (capillary method), in which the boiling point of an aqueous solution of Sodium (S)-lactate (as marketed) was determined. The boiling point of the marketed aqueous solution was observed around 115 °C/388 K.

This supporting information gives clear experimental evidence that the boiling point of the marketed aqueous solution is highly influenced by the boiling point of pure water. This confirms the QSAR prediction approach chosen as key study for this endpoint.