Pyrolysis Reaction Product of Pinane

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species, other

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2019

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:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSAR R.6

Principles of method if other than guideline:

Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01

GLP compliance:

no

Specific details on test material used for the study:

SMILES notation: CC(CCC=C(C)C)C=C

Test organisms (species):

other: fish

Details on estimation of bioconcentration:

BASIS INFORMATION
- calculated logPow: 4.44

BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Pow of: 4.44

Key result

Type:

BCF

Value:

394.9 L/kg

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

Details on kinetic parameters:

Biotransformation half-life (days): 2.89 (normalized to 10 g fish at 15°C)
Biotransformation rate (kM, normalized to 10 g fish): 0.2399/day

Appendix E: BCF Non-Ionic Correction Factors Used by BCFBAF
The Training Set used to derive the BCF Correction Factors listed below contained a total of 431 compounds (see Appendix G for the compound list).  The number of compounds in the training set with logKow values of 1.0 to 7.0 total 396 compounds ... 35 training set compounds have a logKow value greater than 7.0 ... Compounds with logKow less than 1.0 were not used to derive correction factors.
Correction Factor	BCFBAF	No. compounds containing factor in training set	Maximum number of each fragment in any individual compound	No. of instances of each fragment for the current substance
No applicable correction factors
Appendix F: kM Biotransformation Fragments & Coefficient Values				.
The Training Set used to derive the Coefficient Values listed below contained a total of 421 compounds (see Appendix I for the compound list).				.
Fragment Description	Coefficient value	No. compounds containing fragment in total training set	Maximum number of each fragment in any individual compound	No. of instances of each fragment for the current substance
Methyl  [-CH3]	0.24510529	170	12	3
-CH2-  [linear]	0.02418707	109	28	2
-CH-   [linear]	-0.19123158	50	2	1
-C=CH  [alkenyl hydrogen]	0.09884729	34	6	4
Assessment of applicability domain based on molecular weight and log Kow				.
1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999)				.
Training set: Molecular weights	Ionic	Non-ionic		.
Minimum	68.08	68.08		.
Maximum	991.80	959.17		.
Average	244.00	244.00		.
Assessment of molecular weight	Molecular weight within range of training set.			.
				.
Training set: Log Kow	Ionic	Non-ionic		.
Minimum	-6.50	-1.37		.
Maximum	11.26	11.26		.
Assessment of log Kow	Log Kow within range of training set.			.
				.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b)				.
Training set: Molecular weights				.
Minimum	68.08			.
Maximum	959.17			.
Average	259.75			.
Assessment of molecular weight	Molecular weight within range of training set.			.
				.
Training set: Log Kow				.
Minimum	0.31			.
Maximum	8.70			.
Assessment of log Kow	Log Kow within range of training set.			.
				.

Validity criteria fulfilled:

yes

Conclusions:

Using BCFBAF v3.01 the BCF value of the test item was calculated to be 394.9 L/kg. The substance is within the applicability domain of the model.

Executive summary:

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 394.9 L/kg (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

Using BCFBAF v3.01 the BCF value of the test item was calculated to be 394.9 L/kg. The substance is within the applicability domain of the model.

Key value for chemical safety assessment

BCF (aquatic species):

394.9 L/kg ww

Additional information

The BCF value was calculated using BCFBAF v3.01 as part of EPISuite v4.11 from US Environmental Protection Agency. The BCF value of the test item was calculated to be 394.9 L/kg (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.