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Environmental fate & pathways

Henry's Law constant

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Administrative data

Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
January 2010
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
US EPA EPI Suite v4.00

2. MODEL (incl. version number)
HENRYWIN v 3.20

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 26401-35-4
SMILES : CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C
CHEM : Diisotridecyl adipate

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
EPISuite and its modules (including HENRYWIN) has been utilized by the scientific community for prediction of phys/chem properties and environmental fate and effect properties since the 1990’s. The program underwent a comprehensive review by a panel of the US EPA’s independent Science Advisory Board (SAB) in 2007. The SAB summarized that the EPA used sound science to develop and refine EPISuite. The SAB also stated that the property estimation routines (PERs) satisfy the Organization for Economic Cooperation and Development (OECD) principles established for
quantitative structure-activity relationship ((Q)SAR) validation.

5. APPLICABILITY DOMAIN
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.

6. ADEQUACY OF THE RESULT
The obtained correlation coefficients (training set) indicate the HENRYWIN model calculates results that are equivalent to those generated experimentally and are, hence, adequate for the purpose of classification and labelling and/or risk assessment.

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2017
Report Date:
2017

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
(Q)SAR calculations using the bond contribution and the group contribution method, calculation program US EPA EPI Suite v4.00, component HENRYWIN (v3.20)

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Details on test material:
- Name of test material (as cited in study report): diisotridecyl adipate

Results and discussion

Henry's Law constant Hopen allclose all
H:
88.9 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: calculated with the bond contribution method
H:
68.3 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: calculated with the group contribution method

Applicant's summary and conclusion

Executive summary:

The Henry's law constant of diisotridecyl adipate was calculated with the program HENRYWIN v 3.20 (Part of US EPA EPI Suite v4.00). The calculation resulted in an HLC of 88.9 Pa*m3/mol for a temperature of 25 °C using the method of bond contribution values (MWC, 2010).

 

Alternatively, using the method of group contribution values the HLC was calculated to be 68.3 Pa*m3/mol.