1-butylpyrrolidin-2-one

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:

April and July 2017

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
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 HLC for the uncharged molecule at 25°C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.

Principles of method if other than guideline:

Estimation of H (Henry Law Constant) value by EPIWIN (HENRYWIN, v3.20), based on Bond estimation Method.

GLP compliance:

no

Key result

H:

0.007 Pa m³/mol

Temp.:

25 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: The substance is within the applicability domain of the model.

QPRF report has been created for one prediction by the bond method: HENRYs LAW CONSTANT at 25 deg C = 7.38E-008 atm-m3/mole (= 3.02E-006 unitless or 7.48E-003 Pa-m3/mole) while the group method showed an "incomplete Result" (see QPRF report).

The test chemical was assigned as "FALLS within applicability domain".

Conclusions:

Estimation of H (Henry Law Constant) value by EPIWIN (HENRYWIN, v3.20), based on Bond estimation Method. Result: H = 0.00748 Pa-m³/mole.

Executive summary:

The distribution of N-Butylpyrrolidone between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20). HENRYWIN 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. Estimation of H (Henry Law Constant) value by EPIWIN (HENRYWIN, v3.20), based on Bond estimation Method resulted in H = 0.00748 Pa-m³/mole.

Description of key information

Estimation of H (Henry Law Constant) value by EPIWIN (HENRYWIN, v3.20), based on Bond estimation Method. Result: H = 0.00748 Pa-m³/mole.

Key value for chemical safety assessment

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

0.001

at the temperature of:

25 °C

Additional information

The distribution of N-Butylpyrrolidone between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.20). HENRYWIN 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. Estimation of H (Henry Law Constant) value by EPIWIN (HENRYWIN, v3.20), based on Bond estimation Method resulted in H = 0.00748 Pa-m³/mole.