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Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Use of validated QSAR
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations based on structure activity.
GLP compliance:
no
Remarks:
Not applicable - Calculated results
Type of method:
other: QSAR
Media:
soil
Radiolabelling:
no
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Analytical monitoring:
not required
Remarks:
QSAR
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
Koc has been calculated with a log Kow of 4.46 as input using the following equations:

For non-polar compound (no correction factor):
log Koc = 0.8679 log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371)

With correction factors:
log Koc = 0.55313 log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.
Type:
log Koc
Value:
3.87 dimensionless
Remarks on result:
other: Kow approach, KOCWIN v2.00 (logKow = 4.46)
Key result
Type:
Koc
Value:
7 421 L/kg
Remarks on result:
other: Kow approach, KOCWIN v2.00 (logKow = 4.46)
Details on results (HPLC method):
Not applicable
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
Transformation products:
not specified
Remarks:
QSAR
Statistics:
Not applicable

Information for MCI and Kow appproaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.

Validity criteria fulfilled:
not applicable
Remarks:
QSAR
Conclusions:
The Koc of (-)-alpha-pinene predicted from the log Kow value is 7421.
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Koc of substance (-)-alpha-pinene predicted from the log Kow value is 7421 L/kg.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Use of validated QSAR
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculations by Molecular Connectivity Index (MCI)
GLP compliance:
no
Remarks:
Not applicable - Calculated results
Type of method:
other: QSAR
Media:
soil
Radiolabelling:
no
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Analytical monitoring:
not required
Remarks:
QSAR
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
Computational methods:
Calculations by Molecular Connectivity Index (MCI) using the CAS number as input and using the following equations:

For non-polar compound (no correction factor):
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)

With correction factors:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure.
Type:
log Koc
Value:
3.009 dimensionless
Remarks on result:
other: MCI approach, KOCWIN v2.00
Key result
Type:
Koc
Value:
1 020 L/kg
Remarks on result:
other: MCI approach, KOCWIN v2.00
Details on results (HPLC method):
Not applicable
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
Transformation products:
no
Statistics:
Not applicable

Information for MCI and Kow appproaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.

Validity criteria fulfilled:
not applicable
Remarks:
QSAR
Conclusions:
The Koc of substance (-)-alpha-pinene predicted from KOCWIN v2.00 (EPISUITE 4.0 software) is 1020 L/kg.
Executive summary:

Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.

The Molecular Connectivity Index method predicted the following Koc for (-)-alpha-pinene: 1020 L/kg.

Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2013
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
accepted calculation method
Remarks:
Use of validated QSAR
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Reason / purpose:
reference to same study
Reason / purpose:
reference to other study
Qualifier:
no guideline required
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 - Calculated results
Type of method:
other: QSAR
Media:
soil
Radiolabelling:
no
Test temperature:
Not applicable
Details on study design: HPLC method:
Not applicable
Analytical monitoring:
not required
Remarks:
QSAR
Details on sampling:
Not applicable
Details on matrix:
Not applicable
Details on test conditions:
Not applicable
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
Type:
other: log Koc
Value:
3.339 dimensionless
Remarks on result:
other: TGD, 2003, part III, table 4, Predominantly nonhydrophobics
Key result
Type:
Koc
Value:
2 184 L/kg
Remarks on result:
other: TGD, 2003, part III, table 4, Predominantly 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
Transformation products:
no

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 non hydrophobics. 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 predominantly hydrophobics.

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

For predominantly hydrophobics: n (number of data) = 81; R² (correlation coefficient) = 0.89; s.e. (standard error of estimate) = 0.45.

5. A mechanistic interpretation, if possible

No data

Validity criteria fulfilled:
not applicable
Remarks:
QSAR
Conclusions:
The Koc of (-)-alpha-pinene predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic susbtances is 2184 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 predicted Koc of (-)-alpha-pinene is 2184 L/kg.

Description of key information

Koc has been estimated by 3 QSAR methods conducted on (-)-alpha-pinene: 
1. with KOCWIN from EPISUITE 4.0 using CAS number as input and the Molecular Connectivity Method (MCI) = 1020 L/kg;
2. with KOCWIN from EPISUITE 4.0 using experimental Log Kow and CAS number as input = 7421 L/kg;
3. from experimental log Kow with equation of Sabljic and Güsten (1995) for non hydrophobic susbtances as reported in TGD (2003) = 2184 L/kg.
The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 2547 L/kg.

Key value for chemical safety assessment

Koc at 20 °C:
2 547

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.