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 and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EpiSuite 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 attachment (henry_QSAR justification.pdf)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Henry's Law Constant of organic compounds at 25°C
- Unambiguous algorithm: The final bond contribution method SAR equation for HENRYWIN is:
LWAPC = Σ((Bi)(Nj) + (Ci)(Mj))
LWAPC is the summation of the bond contribution value of each bond (Bi)  times the number of instances of each bond (Nj) plus the correction factor value of each factor (Ci) times the number of instances of each correction factor (Mj).
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given bond or correction factor than the maximum for all training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no bond or correction factor coefficient was developed.  These points should be taken into consideration when interpreting model results.
Ranges for the 442 Compound Dataset (Appendix G) used for Regressing the Bond Method coefficients (via least-square analysis):

Molecular Weight:
  Minimum:  26.04 (Ethyne)
  Maximum:  451.47 (Flucythrinate, 70124-77-5)
  Average:  144.64

Henry's law constant (atm-m3/mole):
  Minimum:  5.65x10-14 (Karbutilate (4849-32-5); LWAPC = 11.636)
  Maximum: 2.03x10+1  (Hexafluoroethane; LWAPC = -2.919)

5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several linear and branched alkanes and alkenes, which are considered to be similar, are present in the training set.

6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2019
Report Date:
2019

Materials and methods

Principles of method if other than guideline:
Estimation of the photodegradation of the components by QSAR (EpiSuite v4.11, US EPA, 2012; HENRYWIN v3.20)
GLP compliance:
no
Remarks:
not applicable for in silico study

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant H
H:
>= 3.14 - <= 377 000 Pa m³/mol
Temp.:
25 °C
Atm. press.:
1 013 hPa

Any other information on results incl. tables

for details see attachment

Applicant's summary and conclusion

Conclusions:
Henry’s Law Constants of Oxooil LS9 range from 3.14 Pa-m³/mole to 3.77E+005 Pa-m³/mole.