Resinoid of Canarium luzonicum (Burseraceae) obtained from the exudate by cyclohexane extraction

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-02-14 to 2018-02-14

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:

Use of valid QSAR

Justification for type of information:

QSAR prediction. See QMRF and QPRF in "attached background material" section.

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 Log Kow

GLP compliance:

no

Remarks:

Calculated results

Type of method:

other: QSAR

Media:

soil

Radiolabelling:

no

Computational methods:

Koc has been calculated with a Log Kow of 4.6 as input

Type:

Koc

Value:

9 816 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The Koc of the compound predicted from log Kow of 4.6 using KOCWIN v2.00 from EPISUITE 4.1 software is 9816 L/kg.

Executive summary:

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

The Koc of the compound predicted from a log Kow of 4.6 is 9816 L/kg.

Reference 2

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-02-14 to 2018-02-14

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:

Use of valid QSAR

Justification for type of information:

QSAR prediction. See QMRF and QPRF in the "attached backgound material" section.

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

Media:

soil

Radiolabelling:

no

Computational methods:

Calculations by Molecular Connectivity Index (MCI) using the CAS number as input

Type:

Koc

Value:

1 120 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The predicted Koc for the compound using the Molecular Connectivity Index method from KOCWIN v2.00 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 a Koc of 1120 L/kg.

Reference 3

Endpoint:

adsorption / desorption

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-02-14 to 2018-02-14

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:

Use of valid QSAR

Justification for type of information:

QSAR prediction / See QPRF in "attached background material" section.

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 Log Kow according to TGD 2003.

GLP compliance:

no

Remarks:

Calculated results

Type of method:

other: QSAR

Media:

soil

Radiolabelling:

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

Type:

Koc

Value:

2 580 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The Koc of the compound predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic substances is 2580 L/kg.

Executive summary:

Koc has been predicted by calculations using equations of Sabljic and Güsten (1995) for non hydrophobic substances.

The Koc of the compound predicted from log Kow is 2580 L/kg.

Description of key information

The compound exhibits a Koc of 3050 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 3.48

Key value for chemical safety assessment

Koc at 20 °C:

3 050

Additional information

There are no experimental value for adsorption/desorption. Estimated values have been generated by QSAR Methods. The calculation methods and Koc values are reported here below:

Estimation of Log Koc by TGD (2003) Equation for non hydrophobic: Log Koc = 3.41, Koc = 2580 L/kg

MCl Method from KOCWIN v2.00: Log Koc = 3.05, Koc = 1120 L/kg

Log Kow Method from KOCWIN v2.00 (Input log Kow = 4.6): Log Koc = 3.99, Koc = 9816 L/kg

 

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. Therefore, a key value for chemical safety assessment is calculated by the geometric mean of the values cited above:

Geometric mean of Koc = 3050 L/kg

This gives a Log Koc = 3.48

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