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Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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
Remarks:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPI SuiteTM (v4.1)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCC1CCC(=O)O1
log Kow = 3.6 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[See attached QMRF]

5. APPLICABILITY DOMAIN
[See attached QPRF]
The substance is within the domain of the KOCWIN model based on its molecular weight and fragment presents.
Qualifier:
according to
Guideline:
other: Reach Guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Koc estimate from log Kow.
See attached QMRF and QPRF.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
- LOG KOW: 3.6 (experimental study)
Test temperature:
not applicable
Details on study design: HPLC method:
not applicable
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Computational methods:
KOCWIN v2.00
Key result
Type:
log Koc
Value:
2.851 dimensionless
Remarks on result:
other: Kow approach, KOCWIN v2.00 (LogKow = 3.66)
Key result
Type:
Koc
Value:
709.2 L/kg
Remarks on result:
other: Kow approach, KOCWIN v2.00 (LogKow = 3.66)
Details on results (HPLC method):
no data.
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable

No additional information

Validity criteria fulfilled:
yes
Conclusions:
Koc value of the substance is 709.2 L/kg. The substance is considered as low mobile in soils.
Executive summary:

Adsorption coefficient (Koc) of the substance has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Koc value of the substance, estimated from the log Kow value, was predicted at 709.2 L/kg. Therefore, the substance is considered as low mobile in soils according to P.J. McCall et al., 1981.

Endpoint:
adsorption / desorption: screening
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
Not applicable
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
Remarks:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Justification for type of information:
1. SOFTWARE
EPI SuiteTM (v4.1)

2. MODEL (incl. version number)
KOCWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCC1CCC(=O)O1
log Kow = 3.6 (experimental result)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[See attached QMRF]

5. APPLICABILITY DOMAIN
[See attached QPRF]
The substance is within the domain of the KOCWIN model based on its molecular weight and fragment presents.
Qualifier:
according to
Guideline:
other: Reach Guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
Calculation by Molecular Connectivity Index (MCI).
See attached QMRF and QPRF.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
- LOG KOW: 3.6 (experimental study)
Test temperature:
not applicable
Details on study design: HPLC method:
not applicable
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Computational methods:
KOCWIN v2.00
Key result
Type:
log Koc
Value:
2.6 dimensionless
Remarks on result:
other: MCI approach, KOCWIN v2.00
Key result
Type:
Koc
Value:
398.5 L/kg
Remarks on result:
other: MCI approach, KOCWIN v2.00
Details on results (HPLC method):
no data.
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable

No additional information

Validity criteria fulfilled:
yes
Conclusions:
Koc value of the substance is 398.5 L/kg. The substance is considered with a medium mobility in soils.
Executive summary:

Adsorption coefficient (Koc) of the substance has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Molecular Connectivity Index method predicted a Koc of the test substance at 398.5 L/kg. Therefore, the substance is considered with a medium mobility in soils according to P.J. McCall et al., 1981.

Endpoint:
adsorption / desorption: screening
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Study period:
Not applicable
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Remarks:
Koc value determined using a calculation method from the Technical Guidance Document
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity.
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
- LOG KOW: 3.6 (experimental study)
Test temperature:
not applicable
Details on study design: HPLC method:
not applicable
Details on sampling:
not applicable
Details on matrix:
not applicable
Details on test conditions:
not applicable
Computational methods:
None
Key result
Type:
log Koc
Value:
2.892 dimensionless
Remarks on result:
other: TGD, 2003, part III, table 4, Nonhydrophobics
Key result
Type:
Koc
Value:
779.8 L/kg
Remarks on result:
other: TGD, 2003, part III, table 4, Nonhydrophobics
Details on results (HPLC method):
no data.
Adsorption and desorption constants:
not applicable
Recovery of test material:
not applicable
Concentration of test substance at end of adsorption equilibration period:
not applicable
Concentration of test substance at end of desorption equilibration period:
not applicable
Details on results (Batch equilibrium method):
Not applicable
Statistics:
Not applicable

The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles:

1. A defined endpoint:

Adsorption coefficient (Koc).

2. An unambiguous algorithm:

19 models have been developed for different chemical classes (see table 4 of the TGD part III).The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered nonhydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02

3.A defined domain of applicability:

The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of nonhydrophobics.

4.Appropriate measures of goodness-of-fit, robustness and predictivity:

For nonhydrophobics: n (number of data) = 390; R² (correlation coefficient) = 0.63; s.e. (standard error of estimate) = 0.56.

5.A mechanistic interpretation, if possible:

No data

Validity criteria fulfilled:
yes
Conclusions:
Koc value of the substance was predicted to be 779.8 L/kg. The substance is considered as low mobile in soils.
Executive summary:

Koc value of the substance has been assessed by using the TGD Part III table 4, non hydrophobics. The result is shown below:

- TGD non hydrophobics approach, log Koc = 2.892, Koc (L/kg) = 779.8.

Therefore, the substance is considered as low mobile in soils according to P.J. McCall et al., 1981.

Description of key information

Weight of Evidence approach, geometric mean of QSAR/calculated results:

Koc =  599.8 L/Kg

log Koc = 2.778

Key value for chemical safety assessment

Koc at 20 °C:
599.8

Additional information

Two QSARs models and one calculation method, which are recommended by the ECHA guidance document on information requirements, were used in a weight of evidence approach to determine the adsorption coefficient of the registered substance.

The QSAR models are KOCWIN v2.00, available from the US EPA (MCI and log Kow methodologies).

The adsorption coefficient (Koc) of the registered substance was estimated to be 398.5 L/kg and 709.2 L/kg, calculated from the MCI and log Kow methodologies respectively, using an experimental log Kow value at 3.6.

The calculation method is TGD (2003). Based on the chemical class of Nonhydrophobics, the estimated adsorption coefficient of the registered substance was 779.8 L/kg (with an experimental log Kow at 3.6).

The summary of the estimated adsorption coefficients is presented in the table below:

 

5-heptyldihydrofuran-2(3H)-one

CAS N° 104-67-6

Experimental Log Kow = 3.6

KOCWIN v2.00 – MCI approach

Koc = 398.5 L/kg

KOCWIN v2.00 – Kow approach

Koc = 709.2 L/kg

TGD, 2003

Koc = 779.8 L/kg

Geometric mean

Koc = 599.8 L/kg

Log Koc = 2.778

Based on these predictions, the Koc of the registered substance is estimated to be 599.8 L/kg, corresponding to a log Koc at 2.778 (geometric mean of QSAR results). This result indicates that the substance is low mobile in soils (according to P.J. McCall et al., 19811).

1 McCall P.J., Laskowski D.A., Swann R.L., and Dishburger H.J., (1981), “Measurement of sorption coefficients of organic chemicals and their use, in environmental fate analysis”, in Test Protocols for Environmental Fate and Movement of Toxicants. Proceedings of AOAC Symposium, AOAC,

Washington DC.

Mobility classification scheme:

Range of Koc

Mobility class

0 - 50

Very high

50 - 150

High

150 - 500

Medium

500 - 2000

Low

2000 - 5000

Slightly

> 5000

Immobile

[LogKoc: 2.97]