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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-1 was calculated from the active substance 2-pyrrolidone at 25 °C.

Description of key information

The key value for chemical safety assessment is taken from the performed calculation with the computer tool EPIWIN (Chemservice S.A., 2010, revised 2019).

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 for the active substance 2-pyrrolidone at 25 °C.