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

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-22 to 2017-06-22

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 validated QSAR

Justification for type of information:

QSAR prediction

Qualifier:

according to guideline

Guideline:

other: Reach guidance on QSAR - R.6

Principles of method if other than guideline:

The Arnot-Gobas model estimates steady-state bioconcentration factor (BCF; L/kg) and bioaccumulation factor (BAF; L/kg) values for non-ionic organic chemicals in three general trophic levels of fish (i.e., lower, middle, and upper). The model is described in Arnot et al. (2008a,b and 2009). Additional documentation can be found in the help files of EPI Suite v4.1. Appendix K of BCFBAF model documentation contains detailed equations and model descriptions for BAF calculations

GLP compliance:

no

Remarks:

Calculations

Specific details on test material used for the study:

SMILES : C(C(CC1C2)C1(C)C)(=C2)C

Radiolabelling:

no

Details on sampling:

None

Vehicle:

not specified

Details on preparation of test solutions, spiked fish food or sediment:

None

Test organisms (species):

no data

Route of exposure:

aqueous

Lipid content:

ca. 5 %

Remarks on result:

other: Lower trophic is for fish with about 5% lipid content

Type:

BCF

Value:

1 248 L/kg

Basis:

whole body w.w.

Details on kinetic parameters:

Bio Half-Life Normalized to 10 g fish at 15 deg C : 7.68 days

Results from EPIWIN

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE 

------+-----+--------------------------------------------+---------+---------

 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984

 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353

 Frag | 2 | -CH2- [cyclic]                          | 0.0963 | 0.1925

 Frag | 2 | -CH - [cyclic]                          | 0.0126 | 0.0252

 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.0988

 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000

 Frag | 1 | Number of fused acyclic rings            | 0.6477 | 0.6477

 L Kow| * | Log Kow =  4.46 (user-entered  )       | 0.3073 | 1.3707

 MolWt| * | Molecular Weight Parameter               |        | -0.3494

 Const| * | Equation Constant                        |        | -1.5058

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | 0.8854

  RESULT  |           Bio Half-Life (days)           |        |  7.681

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.09024 /day (10 gram fish)

 kM (Rate Constant): 0.05075 /day (100 gram fish)

 kM (Rate Constant): 0.02854 /day (1 kg fish)

 kM (Rate Constant): 0.01605 /day (10 kg fish)

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 3.178 (BCF = 1506 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.208 (BAF = 1613 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 3.124 (BCF = 1332 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 3.178 (BAF = 1508 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 3.096 (BCF = 1248 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 3.179 (BAF = 1511 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Remarks:

QSAR

Conclusions:

The calculated BCF with Arnot and Gobas model for lower trophic level is 1248 L/kg wet/wet.

Executive summary:

The bioconcentration factor was estimated by calculation with BCFBAF tool, part of EPIWIN software, with the Arnot and Gobas model.

The calculated BCF is 1248 L/kg wet/wet for lower trophic level assuming a biotransformation half-life normalized to 10g fish at 15°C of 7,68 days.

Reference 2

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-22 to 2017-06-22

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 validated 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:

The BCFBAF Program updates the BCF estimation methodology of the BCFWIN program by using an updated and better evaluated BCF database for selecting training and validation datasets (Arnot et al. 2003, 2006, 2008a, 2008b, 2009). The same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF model for estimating BCF. The BCFBAF program estimates BCF of organic chemicals using the chemical’s Log Kow. .

GLP compliance:

no

Remarks:

Calculations

Specific details on test material used for the study:

SMILES : C(C(CC1C2)C1(C)C)(=C2)C

Radiolabelling:

no

Details on sampling:

None

Vehicle:

not specified

Details on preparation of test solutions, spiked fish food or sediment:

None

Test organisms (species):

no data

Route of exposure:

aqueous

Lipid content:

ca. 5 %

Remarks on result:

other: Dataset median about 5%

Type:

BCF

Value:

407.1 L/kg

Basis:

whole body w.w.

Details on kinetic parameters:

No kinetic parameter

Results from EPIWIN

=============================

BCF (Bioconcentration Factor):

=============================

 

Log Kow (experimental): 4.44

Log Kow used by BCF estimates: 4.46 (user entered)

 

Equation Used to Make BCF estimate:

  Log BCF = 0.6598 log Kow - 0.333 + Correction

 

     Correction(s):                   Value

      No Applicable Correction Factors

 

  Estimated Log BCF = 2.610 (BCF = 407.1 L/kg wet-wt)

Validity criteria fulfilled:

not applicable

Remarks:

QSAR

Conclusions:

The regression-based estimate BCF calculated by BCFBAF 3.01 tool is 407.1 L/kg wet/wet

Executive summary:

The bioconcentration factor was estimated by calculation with BCFBAF 3.01 tool, part of EPIWIN (v4.1) software, with the regression-based model.

The calculated BCF is 407.1 L/kg wet/wet.

Reference 3

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2017-06-22 to 2017-06-22

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

Qualifier:

according to guideline

Guideline:

other: REACh Guidance on QSAR - R6

Deviations:

not applicable

Principles of method if other than guideline:

Calculations based on structure activity.

GLP compliance:

no

Remarks:

(not applicable)

Specific details on test material used for the study:

Not applicable

Radiolabelling:

no

Details on sampling:

not applicable

Details on preparation of test solutions, spiked fish food or sediment:

not applicable

Test organisms (species):

no data

Details on test organisms:

No data

Route of exposure:

aqueous

Test type:

other: QSAR

Water / sediment media type:

not specified

Hardness:

not applicable

Test temperature:

not applicable

pH:

not applicable

Dissolved oxygen:

not applicable

TOC:

not applicable

Salinity:

not applicable

Details on test conditions:

not applicable

Nominal and measured concentrations:

not applicable

Reference substance (positive control):

not required

Remarks:

QSAR

Details on estimation of bioconcentration:

not applicable

Type:

other: log BCF

Value:

3.091

Remarks on result:

other: TGD, part. II, eq. (74) (logKow = 4.46)

Type:

BCF

Value:

1 233.1 L/kg

Basis:

whole body w.w.

Remarks on result:

other: TGD, part. II, eq. (74) (logKow = 4.46)

Details on kinetic parameters:

no data

Metabolites:

no data

Results with reference substance (positive control):

no data

Details on results:

no data

Reported statistics:

no data

The TGD (2003) equation has been assessed according to the OECD principles.

1.A defined endpoint:

Bioconcentration Factor (BCF).

2. An unambiguous algorithm:

For a substance with a log Kow of 2 -6, the following linear relationship can be used as developed by Veith et al. (1979): log BCF (fish) = 0.85*log Kow - 0.70. For a substance with a log Kow higher than 6, a parabolic equation can be used: log BCF (fish) = -0.20*log Kow² + 2.74*log Kow - 4.72.

3.A defined domain of applicability:

The model applicability domain consists of 2 parts: organic chemicals with log Kow of 2 -6 and organic chemicals with log Kow > 6.

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

n (number of data) = 55; R² (correlation coefficient) = 0.90

5.A mechanistic interpretation, if possible:

No data

Validity criteria fulfilled:

yes

Conclusions:

BCF value of alpha-pinene calculated wiith TGD part. II eq (74) is 1233 L/kg.

Executive summary:

BCF value of alpha-pinene has been assessed by using the TGD part. II eq. (74). The result is shown below:

- TGD part. II eq. (74) approach, log BCF = 3.091, BCF (L/kg) = 1233.1

Description of key information

Olibanum oil is a natural complex substance. Alpha pinene was chosen to represent the terpenoid groups regarding its high log Kow and its concentration in the substance.

The bioconcentration factor (BCF) was estimated by three QSAR models:

- BCFBAF v3.01 module of EPI Suite (v4.1) - Regression based estimate

-  BCF-BAF v3.01 module of EPI Suite (v4.1) (including biotransformation) - Arnot-Gobas lower trophic level  

- A model described in Technical Guidance Risk Assessment (European Chemicals Bureau, 2003) - Part II, Chapter 3.8, equation (74) p. 126

	log BCF	BCF (L/kg wet-wt)
regression-based estimate, BCFBAF v3.01	2,610	407
Arnot-Gobas lower trophic level (including biotransformation), BCFBAF v3.01	3,096	1248
TGD part. II, eq. (74)	3,091	1233
geometric mean	2,923	856

The estimated fish BCF of alpha-pinene is 856 L/kg (geometric mean of results of the three QSAR models).

Key value for chemical safety assessment

BCF (aquatic species):

856 L/kg ww

Additional information

ECHA Guidance (chapter R.7.c) recommends to calculate the BCF endpoint value as the geometric mean of results obtained by means of QSAR models.

This geometric mean value is considered as the endpoint defining the substance potential for bioaccumulation and can be used as input parameter for environmental risk assessment.