Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts

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

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
European Union System for the Evaluation of Substances (EUSES) v. 2.1

2. MODEL (incl. version number)
v 2.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See 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).
- The model estimates the Henry's Law constant at 25 °C and at environmental temperature by using the temperature corrected experimental vapour pressure and water solubility. (see also attached QPRF).
- See attached QPRF for reliability assessment.

Qualifier:

no guideline required

Principles of method if other than guideline:

The Henry´s Law Constant of the substance was calculated by using the computer program EUSES v2.1. This parameter is calculated from temperature corrected experimental vapour pressure and water solubility.

GLP compliance:

no

H:

2 360 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: Henry´s law constant is calculated from temperature corrected experimental vapour pressure and water solubility.

Conclusions:

The study report describes a scientifically accepted calculation method to determine the Henry´s Law Constant using EUSES v2.1. No GLP criteria are applicable for the usage of this tool and the estimation is easily repeatable.

Executive summary:

The Henry´s Law constant of the calcium sulfonate target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts) was determined by using EUSES v2.1 (Chemservice S.A., 2017d). 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. This parameter is calculated from temperature corrected experimental vapour pressure and water solubility. A Henry´s Law Constant of 2.36E3 Pa*m³/mol was calculated for the calcium sulfonate target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts) at 25 °C (using either LogKow value of 5.38 or 7.44). Furthermore, the Henry's Law constant at environmental temperature ist calculated to be 1130 Pa*m³/mol.

Description of key information

Using the representative structures of the target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts), both prediction tools give an "incomplete result". 
Calculation with EUSES 2.1:  2360 Pa*m³/mol (Henry's law constant at 25°C) and 1130 pa*m³/mol (Henry's law constant at environmental temperature).

Key value for chemical safety assessment

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

2 360

at the temperature of:

25 °C

Additional information

The Henry´s Law constant of the calcium sulfonate target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts) was determined by using EUSES v2.1 (Chemservice S.A., 2017d). 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 ratio of the equilibrium concentration of a dissolved substance in air and water. This parameter is calculated from temperature corrected experimental vapour pressure and water solubility. A Henry´s Law Constant of 2360 Pa*m³/mol was calculated for the calcium sulfonate target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts) at 25 °C (using either LogKow value of 5.38 or 7.44). Moreover, a Henry's law constant at environmental temperature of 1130 Pa*m³/mol has been calculated.