Registration Dossier

Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data collected from modelling - US EPA Tool - - HENRYWIN v3.20

Data source

Reference
Reference Type:
other: Modelling - EpiSuite v4.1 - US EPA Tool - HENRYWIN v3.20
Title:
Unnamed
Report Date:
2012

Materials and methods

Principles of method if other than guideline:
EPI Suite™ is a screening-level predictive tool based on SMILE notation.  The estimation methods in EPI Suite™ have been developed by government, academic, and private sector researchers over many years and represent some of the best techniques currently available. Moreover, the intended application domain of EPI Suite is organic chemicals which is in line with the test item.

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Henry's Law constant Hopen allclose all
H:
0.004 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: HENRYWIN v3.10 - Bond method
H:
0.001 atm m³/mol
Temp.:
25 °C
Remarks on result:
other: HENRYWIN v3.10 - Group method

Applicant's summary and conclusion

Conclusions:
Two values were presented by using the HENRYWIN v3.20 modelling, the group and the bond methods. For the group method, each compound is split into a summation of the individual groups which comprise the compound. However, the bond contribution methodology splits a compound into smaller units which lead to reduce the "Missing Fragment" occurrence. Based on that explanation, the value from the Bond method has been retained: 4.03 x 10-3 atm.m3/mole.