Oligomerisation products of alpha-pinene and beta-pinene

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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 for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: Reach guidance on QSAR - R.6

Deviations:

no

Principles of method if other than guideline:

Koc was calculated from experimental Log Kow.

GLP compliance:

no

Remarks:

Calculated results

Type of method:

other: QSAR

Media:

soil

Specific details on test material used for the study:

Not relevant.

Radiolabelling:

no

Test temperature:

Not relevant.

Details on study design: HPLC method:

Not relevant.

Analytical monitoring:

not required

Details on sampling:

Not relevant.

Details on matrix:

Not relevant.

Details on test conditions:

Not relevant.

Computational methods:

Koc has been calculated using a Log Kow of 2.84 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)

Type:

Koc

Value:

9 123 000 L/kg

Details on results (HPLC method):

Not relevant.

Adsorption and desorption constants:

Not relevant.

Recovery of test material:

Not relevant.

Concentration of test substance at end of adsorption equilibration period:

Not relevant.

Concentration of test substance at end of desorption equilibration period:

Not relevant.

Transformation products:

no

Details on results (Batch equilibrium method):

Not relevant.

Statistics:

Not relevant.

None.

Validity criteria fulfilled:

yes

Conclusions:

The Koc of Terpenic Oligomers predicted from Log Kow is 9123000 L/kg.

Executive summary:

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

The Koc of Terpenic Oligomers predicted from the Log Kow of 8.02 is 9123000 L/kg.

Reference 2

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: Reach guidance on QSAR - R.6

Deviations:

no

Principles of method if other than guideline:

Koc was calculated from experimental Log Kow according to equations from TGD 2003.

GLP compliance:

no

Remarks:

Calculated results

Type of method:

other: QSAR

Media:

soil

Specific details on test material used for the study:

Not relevant.

Radiolabelling:

no

Test temperature:

Not relevant.

Details on study design: HPLC method:

Not relevant.

Analytical monitoring:

no

Details on sampling:

Not relevant.

Details on matrix:

Not relevant.

Details on test conditions:

Not relevant.

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:

Koc

Value:

155 024 L/kg

Details on results (HPLC method):

Not relevant.

Adsorption and desorption constants:

Not relevant.

Recovery of test material:

Not relevant.

Concentration of test substance at end of adsorption equilibration period:

Not relevant.

Concentration of test substance at end of desorption equilibration period:

Not relevant.

Transformation products:

no

Details on results (Batch equilibrium method):

Not relevant.

Statistics:

Not relevant.

None.

Validity criteria fulfilled:

yes

Conclusions:

The Koc of Terpenic Oligomers predicted from log Kow of 8.02 and following equations of Sabljic and Güsten (1995) for nonhydrophobic substances is 155024 L/kg.

Executive summary:

Koc has been predicted by calculations from log Kow and using equations of Sabljic and Güsten (1995) for nonhydrophobic susbtances. The Koc of Terpenic Oligomers predicted from the Log Kow of 8.02 is 155024 L/kg.

Reference 3

Endpoint:

adsorption / desorption: screening

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

other: Reach guidance on QSAR - R.6

Deviations:

no

Principles of method if other than guideline:

Calculations by Molecular Connectivity Index (MCI)

GLP compliance:

no

Remarks:

Calculated results

Type of method:

other: QSAR

Specific details on test material used for the study:

Not applicable.

Radiolabelling:

no

Test temperature:

Not applicable.

Analytical monitoring:

not required

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:

Koc

Value:

251 600 L/kg

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

Details on results (Batch equilibrium method):

Not applicable.

Statistics:

Not applicable.

None.

Validity criteria fulfilled:

yes

Conclusions:

Based on MCI calculation, the predicted Koc for Terpenic Oligomers is 251600 L/kg.

Executive summary:

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

The Molecular Connectivity Index method predicted a Koc for Terpenic Oligomers of 251600 L/kg.

Description of key information

Koc of the substance Terpenic Oligomers has been estimated by 3 QSAR methods:

1. with KOCWIN from EPISUITE 4.0 using SMILES of beta-pinene dimer CC1=CCC(CC1)C(C)(C)C2=CCC(CC2)C(C)(C)(C) as input and the Molecular Connectivity Method (MCI), Koc = 251600 L/kg

2. with KOCWIN from EPISUITE 4.0 using a Log Kow of 8.02 and SMILES of beta-pinene dimer CC1=CCC(CC1)C(C)(C)C2=CCC(CC2)C(C)(C)(C) as input, Koc = 9123000 L/kg

3. with equation of Sabljic and Güsten (1995)  for non hydrophobic substances as reported in TGD (2003) using a Log Kow 8.02,

Koc = 155024 L/kg

The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 708624.4 L/kg

Key value for chemical safety assessment

Koc at 20 °C:

708 624.4

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.