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EC number: 907-131-0 | CAS number: -
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- The number of carbon-oxygen bonds was exceeded by two (maximum number per structure: 4). Therefore, the estimation might be less accurate.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using HENRYWIN (v3.20) Bond Method
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Substance name (as in EPISuite CAS inventory): Ethanol, 2,2 -[1,2-ethanediylbis(oxy)]bis-
- SMILES: O(CCOCCO)CCO - H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- 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 (150.18 g/mol)
2) Maximum number of instances of bond in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix D)
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
Coefficient
ValueNo. Compounds
in Training Set
containing
the BondMaximum No.
of instances of
each Bond
occurring in any
single compoundComment
No. of instances
of each bond
found for the
current substanceC-H
-0.119677
284
27
Hydrogen bond
12
O-H
3.23177
42
3
Hydrogen bond
2
C-C
0.116304
200
9
3
C-O
1.085473
83
4
6
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 Correction Factor
Coefficient
ValueNo. Compounds
in Training Set
containing
the FactorMaximum No.
of instances of
each Factor
occurring in any
single compoundComments
No. of instances
of each factor
found for the
current substanceEach additional aliphatic alcohol function (-OH) above one
-3.00
2
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
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- The number of carbon-oxygen bonds was exceeded by four (maximum number per structure: 4). Therefore, the estimation might be less accurate.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using HENRYWIN (v3.20) Bond Method
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Substance name (as in EPISuite CAS inventory): Ethanol, 2,2 -[oxybis(2,1-ethanediyloxy)]bis-
- SMILES: OCCOCCOCCOCCO - Key result
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- 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 (194.23 g/mol)
2) Maximum number of instances of bond in any of the training set compounds (On-Line HENRYWIN User’s Guide, Appendix D)
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
Coefficient
ValueNo. Compounds
in Training Set
containing
the BondMaximum No.
of instances of
each Bond
occurring in any
single compoundComment
No. of instances
of each bond
found for the
current substanceC-H
-0.119677
284
27
Hydrogen bond
16
O-H
3.23177
42
3
Hydrogen bond
2
C-C
0.116304
200
9
4
C-O
1.085473
83
4
8
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 Correction Factor
Coefficient
ValueNo. Compounds
in Training Set
containing
the FactorMaximum No.
of instances of
each Factor
occurring in any
single compoundComments
No. of instances
of each factor
found for the
current substanceEach additional aliphatic alcohol function (-OH) above one
-3.00
2
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
Referenceopen allclose all
Result table for Bond Contribution Method from HENRYWIN v3.20:
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE | |
HYDROGEN | 12 | Hydrogen to Carbon (aliphatic) Bonds |
| -1.4361 |
HYDROGEN | 2 | Hydrogen to Oxygen Bonds |
| 6.4635 |
FRAGMENT | 3 | C-C |
| 0.3489 |
FRAGMENT | 6 | C-O |
| 6.5128 |
FACTOR | 1 | Additional aliphatic alcohol -OH(s) |
| -3.0000 |
RESULT |
| Bond estimation method for LWAPC value |
| 8.889 |
HENRYs LAW CONSTANT at 25 °C | 3.16E-011 atm·m3/mole | |||
1.29E-009 unitless | ||||
3.20E-006 Pa·m3/mole | ||||
Result table for Bond Contribution Method from HENRYWIN v3.20:
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE | |
HYDROGEN | 16 | Hydrogen to Carbon (aliphatic) Bonds |
| -1.9148 |
HYDROGEN | 2 | Hydrogen to Oxygen Bonds |
| 6.4635 |
FRAGMENT | 4 | C-C |
| 0.4652 |
FRAGMENT | 8 | C-O |
| 8.6838 |
FACTOR | 1 | Additional aliphatic alcohol -OH(s) |
| -3.0000 |
RESULT |
| Bond estimation method for LWAPC value |
| 10.698 |
HENRYs LAW CONSTANT at 25 °C | 4.91E-013 atm-m3/mole | |||
2.01E-011 unitless | ||||
4.97E-008 Pa-m3/mole | ||||
Description of key information
For CAS 112-27-6, the Henry's Law constant is calculated to be 3.20E-006 Pa·m³/mole based on the Bond method. For CAS 112-60-7, the Henry's Law constant is calculated to be 4.97E-008 Pa·m³/mole based on the Bond method. Substances with a Henry's Law constant of <100 Pa·m³/mole will not evaporate into the atmosphere from the water surface.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of Reaction mass of 2,2'-(Ethylenedioxy)diethanol and 3,6,9-Trioxaundecane-1,11-diol, (Q)SAR results of its main constituents were used for Henry's Law constant. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment. Although the substances (CAS 112-27-6 and CAS 112-60-7) did not fall entirely within the applicability domain of this QSAR, the additional carbon-oxygen bond is not expected to have significantly influenced the calculation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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