Choline chloride

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

02 JUN 2022

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:

1. SOFTWARE
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
HENRYWIN v3.21

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CN(CL)(C)(C)CCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.

Guideline:

other: REACH guidance on QSAR R.6

Version / remarks:

May 2008

Principles of method if other than guideline:

Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: HENRYWIN v3.21
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

Specific details on test material used for the study:

CN(CL)(C)(C)CCO

Key result

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Bond Method estimation

Conclusions:

Using the Bond Method of HENRYWIN v3.21 from EPIWIN software, a Henry´s Law Constant of 2.05E-11 Pa*m3/mole was calculated for the substance at 25 °C.

Executive summary:

Using the Bond Method of HENRYWIN v3.21 from EPIWIN software, a Henry´s Law Constant of 2.05E-11 Pa*m3/mole was calculated for the substance at 25 °C.

 

Description of key information

QSAR Calculation_HENRYWIN v3.21 (EPIWIN software by US-EPA): 2.05E-11 Pa*m³/mol at 25 °C

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

0

at the temperature of:

25 °C

Additional information

The distribution of Choline chloride between aqueous solutions and air was determined by the computer program HENRYWIN v3.21 (EPIWIN software by US-EPA; calculated by Chemservice S.A., 2018c, updated 2022). Henry´s law states that the solubility of a gas in a liquid solution at a constant temperature will be proportional to the partial pressure of the gas which is above the solution (Henry, 1803). Sometimes, the term “air/water partition coefficient” refers to the dimensionless Henry´s law constant (HLC) and therefore describes the ration of the equilibrium concentration of a dissolved substance in air and water. The QSAR software estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not. Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 2.05E-11 Pa*m3/mol was calculated for the substance Choline chloride at 25 °C. The Group Method showed an “incomplete Result”.