Registration Dossier

Administrative data

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Remarks:
Maximum number of instances of bond in the training set compunds (Bond Contribution Values Derived by Least-Square Regression Analysisthe) exceeded (On-Line HENRYWIN User’s Guide, Appendix D).
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.

Data source

Referenceopen allclose all

Reference Type:
other: EPIWIN calculation
Title:
Unnamed
Year:
2018
Report Date:
2018
Reference Type:
other: Estimation software
Title:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Author:
US EPA
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Calculation of Henry's Law Constant. Software used: SRC HENRYWIN v3.20: Bond estimation method
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant H
Key result
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: The substance is not within the applicability domain of the model.

Any other information on results incl. tables

HENRYWIN v3.20 Results:

Class

 

Bond Contribution Description

Comment

Value

Hydrogen

17

Hydrogen to Carbon (aliphatic) Bonds

 

-2.0345

Hydrogen

1

Hydrogen to Nitrogen Bonds

 

1.2835

Fragment

2

C-C

 

0.2326

Fragment

5

C-N

 

6.5050

  Fragment  2 C-O    2.1709 
 Result   Bond estimation method for LWAPC Value  Total  8.158 
     Henrys Law Constant at 25 °C     1.70E-010 atm- m3/mole
         6.96E-009 unitless
         1.72E-005 Pa-m3/mole

Applicant's summary and conclusion