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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:
2019-03-20
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
EpiSuite v4.11

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(NCC1)C1, 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: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
EpiSuite v4.11
- Model(s) used:
HENRYWIN v3.20
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Specific details on test material used for the study:
O=C(NCC1)C1
H:
0.001 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond method
Executive summary:

Using the Bond Method of the computer program HENRYWIN v3.20 from US-EPA a Henry´s Law Constant of 1.46 e-003 Pa*m3*mol-1was calculated from the active substance 2-pyrrolidone at 25 °C.

Description of key information

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

Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 1.46 E-003 Pa m3/mol was calculated from the active substance 2-pyrrolidone at 25 °C. An experimental determination was performed by the scientists Kim, B.R., Kalis, E.M., DeWulf, T., and Andrews, K.M. with the structural analogue n-Methyl-2-pyrrolidinone (CAS 872 -50 -4). A method equivalent to Bag Method for Equilibrium Partitioning was used. The result was a Henry´s Law Constant of 0.00324 Pa m3/mol at 20 °C.