Buta-1,3-diene

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: QSAR calculation, acceptable with restrictions

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

WSKow estimates an octanol/water partition coefficient using the algorithms in SRC's LogKow program and estimates a chemical's water solubility from this value.

GLP compliance:

no

Key result

Water solubility:

792.3 mg/L

Temp.:

25 °C

Details on results:

Based on an estimated Kow of 1.99

Conclusions:

QSAR model predicts a water solubility of 792.3 mg/L at 25 °C, which indicates it is moretately soluble.

Executive summary:

QSAR model predicts a water solubility of 792.3 mg/L at 25 °C. This model and value is considered adequate to use for assessment.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non GLP, non guideline study, published in peer reviewed literature, acceptable with restrictions

Principles of method if other than guideline:

1,3-Butadiene at one atmosphere was added to a glass equilibration bottle filled with distilled water by displacing water until the volume of the aqueous phase was 3/4 of the volume of the bottle. The gas was maintained over the water. A rubber balloon in the line from the gas cylinder to the bottle served as a reservoir and was remained in-line until the aqueous phase was sampled. The 3/4 full bottle was shaken for 5 to 10 minutes and then allowed to stand at least 30 minutes prior to analysis. Aqueous samples were taken using a Hamilton syringe and transferred to the gas chromatograph (GC).

GLP compliance:

no

Remarks:

Predates implementation of GLP

Type of method:

other: Gas liquid chromatography

Key result

Water solubility:

735 mg/L

Temp.:

20 °C

pH:

7

Details on results:

No further information provided

pH not reported, assumed to be 7

Conclusions:

The solubility of 1,3-butadiene is 735 mg/L at 20˚C, which indicated that it is moderately soluble.

Executive summary:

The solubility of 1,3-butadiene is 735 mg/L at 20˚C. The study predates the implementation of GLP and standard guidelines. The method is described in detail and is considered appropriate for determining the solubility of a gaseous substance. In addition, this reference was used as the key study in the EU RAR for 1,3-butadiene (2002). The water solubility was measured in a closed system with an equilibrium between the water phase and the saturated vapour phase in the closed vessel. The resulting, relatively high solubility of 735 mg/L is unlikely to be observed in the environment where such a solubility is not possible due to evaporation.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: GLP status not known, guideline not known, information from a reliable peer-reviewed source and considered adequate for assessment.

Principles of method if other than guideline:

The use of secondary sources of data is acceptable when they are based on a critical evaluation of peer-reviewed data and a consequent selection of a reliable and representative value for the property under investigation. The International Chemical Safety Cards (ICSC) are produced by the WHOs International Programme on Chemical Safety (IPCS). The introduction to the ICSC states that they report “information collected, verified and peer reviewed by internationally recognized scientists”. Therefore, the values presented are acceptable as they are from a reliable secondary source of phys chem. data.

GLP compliance:

not specified

Key result

Water solubility:

1 000 mg/L

Conclusions:

The data from the ICSC gives the water solubility of 1,3-Butadiene as 1000 mg/L.

Executive summary:

The data from the ICSC gives the water solubility of 1,3-Butadiene as 1000 mg/L. No information on the test methods used is available in the ICSC. However, this information is taken from a peer reviewed source and so can be considered reliable and suitable for use as the supporting study for this endpoint.

Description of key information

The reported solubility of 1,3-butadiene is 735 mg/L at 20˚C.

Key value for chemical safety assessment

Water solubility:

735 mg/L

at the temperature of:

20 °C

Additional information

This study by McAuliffe (1966) predates the implementation of GLP and standard guidelines. The method is described in detail and is considered appropriate for determining the solubility of a gaseous substance. In addition, this reference was used as the key study in the EU RAR (2002) for 1,3-butadiene. It should be noted that the solubility was measured in a closed system with an equilibrium between the vapour and water phase. This is an artificial situation, and in the environment the observed solubility would be expected to be much less.

This was also supported by data estimated using a QSAR model (WSKOW v1.42) as 792.3 mg/L. Additionally, the International Chemical Safety Card (WHO ICSC, 2000) reported the water solubility of 1,3-Butadiene as 1000 mg/L.