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Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018-05-28
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
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
HENRYWIN v3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Cl-].C[N+](C)(C)CCO, See also section ‘Test Material’.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
The model is scientifically valid (see attached QMRF). - See attached QPRF for reliability assessment.
Guideline:
other: ECHA Guidance R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)
- Model(s) used: HENRYWIN v3.20
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
GLP compliance:
no
Remarks:
Not applicable.
Specific details on test material used for the study:
[Cl-].C[N+](C)(C)CCO
Key result
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: 2.05E-11 Pa-m³/mol - Bond Method estimation
Remarks on result:
other: Incomplete result - Group method estimation
Conclusions:
The study report describes a scientifically accepted calculation method to determine the Henry´s Law Constant using the US-EPA software HENRYWIN v3.20. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. 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.
Executive summary:

The distribution of Choline chloride between aqueous solutions and air was determined by the computer program HENRYWIN v3.20 (EPIWIN software) by US-EPA. 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”.

Description of key information

QSAR Calculation_HENRYWIN v3.20 (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 v3.20 (EPIWIN software) by US-EPA . 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”.

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