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:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method, substance within applicability domain

Data source

Referenceopen allclose all

Reference Type:
other: EPIWin calculation
Title:
Unnamed
Year:
2014
Report Date:
2014
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 using HENRYWIN (v3.20) Bond Method
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
- Name of test material: 1-Penten-4-yne, 3-(1-ethoxyethoxy)-3-methyl-

Results and discussion

Henry's Law constant H
H:
3.44 Pa m³/mol
Temp.:
25 °C

Any other information on results incl. tables

Result table for Bond Contribution Method from HENRYWIN v3.20

Class

Bond ontribution Description

Comment

Value

Hydrogen

12 hydrogentocarbon(aliphatic)bonds

 

-1.4361

Hydrogen

3 hydrogentocarbon(olefinic)bonds

 

-0.3014

Hydrogen

1 hydrogentocarbon(acetylinic)bonds

 

0.0040

Fragment

3 C-C

 

0.3489

Fragment

1 C-Cd

 

0.0635

Fragment

4 C-O

 

4.3419

Fragment

1 C-Ct

 

0.5375

Fragment

1 C#C

 

0.0000

Fragment

1 Cd=Cd

 

0.0000

Factor

*adjacent aliphatic ether function(s)

 

-0.7000

Result

bond estimation method for LWAPC value

Total

2.858

Henrys Law Constant at 25°C

3.39E-05 atm·m³/mole

1.39E-03 unitless

3.44 pa·m³/mole

Applicant's summary and conclusion

Executive summary:

QPRF: HENRYWIN v3.20: Bond contribution method

1.

Substance

See “Test material identity”

2.

General information

 

2.1

Date of QPRF

See “Data Source (Reference)”

2.2

QPRF author and contact details

See “Data Source (Reference)”

3.

Prediction

3.1

Endpoint
(OECD Principle 1)

Endpoint

Degree of volatilisation of substances from the aquatic environment

Dependent variable

Henry’s Law Constant

3.2

Algorithm
(OECD Principle 2)

Model or submodel name

HENRYWIN: Bond contribution method

Model version

v. 3.20

Reference to QMRF

Henry’s Law constant (HLC) using HENRYWIN v3.2: Estimation Accuracy (QMRF)

Predicted value (model result)

See “Results and discussion: Henry’s Law constant H”

Input for prediction

Chemical structure via CAS number or SMILES

Descriptor values

- Bond contribution values

- Correction factors

3.3

Applicability domain
(OECD principle 3)

Domains:

1) Molecular weight (range of test data set: 26.04 to 451.47 g/mol, mean: 144.64 g/mol) (On-Line HENRYWIN User’s Guide, Ch. 7.4 Estimation Domain and Appendix G)

Substance within range (168.24 g/mol)

2) Maximum number of instances of bond in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix D)

Not exceeded

3) Maximum number of instances of correction factor in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix E)

Not exceeded

3.4

The uncertainty of the prediction
(OECD principle 4)

According to REACH Guidance Document R.7a, Appendix R.7.1-1 (Nov. 2012), measurement of HLC is not highly accurate, especially for very high or very low HLC values. The bond contribution method regarded by Altschuh et al. (1999) to produce the most reliable results with the exception of organochlorine pesticides. However, for some compounds, the method can yield a Henry's Law constant of 1.0x10-12atm*m3/mol or smaller. Numbers which are smaller than this value may be unrealistically low.

3.5

The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)

The compound is split into a summation of individual bonds which comprise the compound. The summation of these bonds (= bond contribution values) is set equal to LWPAC. Correction factors were developed to correct for polar interactions and other deviations from the regression curve, which are applied to members of some chemical classes.

References:

Altschuh, J.R., Bruggemann, H. Santl, G. Eichinger, and O.G. Piringer.1999. Henry’s law constants for a diverse set of organic chemicals: experimental determination and comparison of estimation methods. Chemosphere 39: 1871-87.

Identified number of bonds and correction factors for the current substance:

HLC Appendix D, Table D-1: Bond Contribution Values Derived by Least-Square Regression Analysis

Bond

Coeff.
Value

No. Compounds
 in Training Set
containing
the Bond

Maximum No.
of instances of
each Bond
occurring in any
single compound

Comment

No. of instances
of each bond
found for the
current substance

C-H

-0.119677

284

27

Hydrogen bond

12

Cd-H

-0.100481

43

6

Hydrogen bond

3

Ct-H

0.004002

7

2

Hydrogen bond

1

C-C

0.116304

200

9

 

3

C-Cd

0.063454

27

3

 

1

C-O

1.085473

83

4

 

4

C-Ct

0.537495

6

1

 

1

C#C

0

7

1

zero by definition

1

Cd=Cd

0

47

2

zero by definition

1

HLC Appendix D, Table D-2: Bond Contribution Values from a Subsequent Regression

Not applicable

 

HLC Appendix D, Table D-3: Additional Bond Contribution Values Used HENRYWIN

Not applicable

 

HLC Appendix E, Table E-1: Bond Correction Factors Derived from the Original Regression

Bond

Coeff.
Value

No. Compounds
 in Training Set
containing
the Bond

Maximum No.
of instances of
each Bond
occurring in any
single compound

Comment

No. of instances
of each bond
found for the
current substance

Adjacent aliphatic ether functions

(-C-O-C-O-C-)

-0.70

3

1

 

1

HLC Appendix E, Table E-2: Bond Correction Factors Derived from the Second Regression

Not applicable

 

HLC Appendix E, Table E-3: Bond Correction Factors Derived Individually

Not applicable