2-amino-2',5-dichlorobenzophenone

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting 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
Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
HENRYWIN (v3.20) - BOND CONTRIBUTION method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(c(c(N)ccc1CL)c1)c(c(ccc2)CL)c2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
HLC – Henry’s Law Constant.
- Unambiguous algorithm:
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)
HLC = 1/(10^LWAPC)
- Defined domain of applicability:
Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the bond parameter library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results. If any bond is missing in the parameter list, the result is labelled as “incomplete”; no replacements are used.
Molecular weight limits of the training set: 26-451 g/mol
HLC limits in atm m3/mole: 5.65E-14 – 2.03E1, corresponding LWAPCs: 11.636 and 2.919.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Experimental and estimated LWAPCs are compared.For the training set: N = 442 compounds, correlation coefficient R2= 0.977, standard deviation sd = 0.400 and average deviation ad = 0.249. 85.1% training data lie within 0.5 LWAPC units and 96.2% within 1 LWAPC unit.
For the external validation data set: N = 1376 compounds, correlation coefficient R2= 0.79, standard deviation sd = 1.54 and average deviation ad = 1.00.
- Mechanistic interpretation:
The methodology is outlined in the reference papers: Hine, J.andMookerjee, P.K.1975. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions.J. Org. Chem.40: 292-298 andMeylan, W.M. and Howard, P.H., 1991. Bond contribution method for estimating Henry’s Law constants. Environ. Toxicol. Chem. 10: 1283 -1293.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
The substance is in the molecular weight range of the compounds in the training set.
- Structural and mechanistic domains:
the maximum number of instances of bonds in any of the training set compounds is not exceeded.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: QSAR calculation

Results and discussion

Henry's Law constant H

Henry's Law constant H 1

H:

0 atm m³/mol

Temp.:

25 °C

Remarks on result:

other: BOND CONTRIBUTION

Henry's Law constant H 2

H:

0 Pa m³/mol

Temp.:

25 °C

Remarks on result:

other: BOND CONTRIBUTION

Applicant's summary and conclusion

Conclusions:

The value for Henry´s constant is 3.77E-10 atm-m3/mole or 3.82E-5 Pa-m3/mole (calculated with EPIWIN 4.1)