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Adsorption / desorption

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Endpoint:
adsorption / desorption
Remarks:
adsorption
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
Justification for type of information:
QSAR prediction
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Calculations based on structure activity.See QMRF and QPRF in "Attached background material"
GLP compliance:
no
Remarks:
Not applicable
Radiolabelling:
no
Analytical monitoring:
no
Key result
Type:
Koc
Value:
6 324 L/kg
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The Koc of d-limonene predicted from log Kow is 6324 L/kg.
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.

The Koc of d-limonene predicted from the log Kow is 6324 L/kg (Input log Kow = 4.38).

Endpoint:
adsorption / desorption
Remarks:
adsorption
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
Justification for type of information:
QSAR prediction
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Calculations by Molecular Connectivity Index (MCI)
GLP compliance:
no
Remarks:
Not applicable
Radiolabelling:
no
Analytical monitoring:
no
Computational methods:
Log
Key result
Type:
Koc
Value:
1 120 L/kg
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The Koc of d-limonene predicted from log Kow is 1120 L/kg.
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.

The Molecular Connectivity Index method predicted the following Koc is 1120 L/kg.

Endpoint:
adsorption / desorption
Remarks:
adsorption
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
Justification for type of information:
QSAR prediction
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
according to
Guideline:
other: QSAR
Deviations:
not applicable
Principles of method if other than guideline:
Koc was calculated from Log Kow according to equations from TGD 2003.
GLP compliance:
no
Remarks:
Not applicable
Type of method:
other: QSAR
Radiolabelling:
no
Analytical monitoring:
no
Computational methods:
Koc was calculated from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the TGD, 2003: logKoc = 0.52 logKow + 1.02
Key result
Type:
Koc
Value:
1 984 L/kg
Transformation products:
no
Validity criteria fulfilled:
yes
Conclusions:
The Koc of d-limonene predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic susbtances is 1984.0 L/Kg.
Executive summary:

Koc has been predicted by calculations from log Kow using equations of Sabljic and Güsten (1995) for non hydrophobic susbtances.

The Koc of d-limonene predicted from the log Kow is 1984 L/kg (log Kow = 4.38).

Description of key information

Koc of d-limonene has been estimated by 3 QSAR methods.
1. with KOCWIN from EPISUITE 4.0 using CAS number as input and the Molecular Connectivity Method (MCI): Koc = 1120 L/kg
2. with KOCWIN from EPISUITE 4.0 using an experimental log Kow of 4.38 and CAS number 5989 -27 -5 as input: Koc = 6324 L/kg
3. with equation of Sabljic and Güsten (1995) for non hydrophobic susbtances as reported in TGD (2003) using a log Kow of 4.38: Koc = 1984 L/kg

The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 2413 L/kg.

Key value for chemical safety assessment

Koc at 20 °C:
2 413

Additional information

ECHA Guidance (chapter R.7.a, paragraph R.7.1.15) recommends calculating the Koc endpoint value as the geometric mean of results obtained by means of QSARs.

This geometric mean value is considered as the endpoint defining the substance for adsorption and is used as input parameter for Environmental Risk Assessment.

[LogKoc: 3.383]