Essential oil of Boswellia carterii (Burseraceae) obtained from gum by distillation

Adsorption / desorption

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-20 to 2017-06-20

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

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 4.80 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:

Koc

Value:

14 640 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The Koc of alpha-pinene predicted from log Kow using KOCWIN v2.00 from EPISUITE 4.1 software is 14640 L/kg.

Executive summary:

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

The Koc of alpha-pinene predicted from a log Kow of 4.80 is 14640 L/kg.

Reference 2

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-20 to 2017-06-20

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

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 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:

1 020 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The predicted Koc for alpha-pinene using the Molecular Connectivity Index method from KOCWIN v2.00 is 1020 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 alpha-pinene of 1020 L/kg.

Reference 3

Endpoint:

adsorption / desorption: screening

Remarks:

adsorption

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-20 to 2017-06-20

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

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
Input: log kow = 4.80

Type:

Koc

Value:

3 281 L/kg

Transformation products:

no

None

Validity criteria fulfilled:

yes

Conclusions:

The Koc of alpha-pinene predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic substances is 3281 L/kg.

Executive summary:

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

The Koc of alpha-pinene predicted from log Kow is 3281 L/kg.

Description of key information

Alpha-pinene exhibits a Koc of 3659 L/kg, estimated by the use of QSAR Methods corresponding to a log Koc of 4.8.

Key value for chemical safety assessment

Koc at 20 °C:

3 659

Additional information

Koc of alpha-pinene has been estimated by 3 QSAR methods:
1. with KOCWIN from EPISUITE 4.1 using CAS number as input and the Molecular Connectivity Method (MCI) = 1020 L/kg;
2. with KOCWIN from EPISUITE 4.1 using experimental Log Kow and CAS number as input = 14 640 L/kg;
3. from experimental log Kow with equation of Sabljic and Güsten (1995) for non hydrophobic susbtances as reported in TGD (2003) = 3281 L/kg.
The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 3659 L/kg.