Octadecene, reaction products with hexadecene, hydrogenated

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

February 2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

Validated QSAR calculation method, using EPIWIN suite, KOWWIN version 1.68 model. A QPRF is attached. The substance is recognised as part of the rulebase utilised by the EPI Suite model data set, and is in model Applicability Domain. Further details can be found within the appended report below or at http://www.epa.gov/oppt/exposure/pubs/episuite.htm. This system is recognised in ECHA Guidance document CHAPTER R.6 – QSARS AND GROUPING OF CHEMICALS, Pg 47

Qualifier:

no guideline followed

Principles of method if other than guideline:

The substance is a hydrocarbon UVCB. Standard tests for water solubility are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 18 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance. Details on the KOWWIN version 1.68 model programme are detailed below under "methods".

GLP compliance:

no

Type of method:

other: Calculated range of values using EPIWIN KOWWIN version 1.68 model

Partition coefficient type:

other: Calculated range of values using EPIWIN KOWWIN version 1.68 model

Analytical method:

other: QSAR estimate using US EPA On-Line EPI Suite™ KOWWIN version 1.68 model

Key result

Type:

log Pow

Partition coefficient:

>= 15.76 - <= 31.33

Temp.:

25 °C

pH:

7

Remarks on result:

other: Calculated range of values using EPIWIN KOWWIN version 1.68 model

Details on results:

Results estimated using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model the log Kow range is predicted to be 15.76 to 31.33. Tabulated data of all isomers assessed and associated results is provided below for information.

Assessment structures; 18 in total

Structure	MW	Formula	Smile	WSKOWWIN v1.42 (Log Kow)
2	450.88	C32H66	CCCCC(CCC(CC)CCC)CC(C)CCCCCCCCCCCCC(C)CC	15.76
4	450.88	C32H66	CCCCC(CCCCCCCCCCCCC(C)CC)CC(CCC)CCC(C)CC	15.76
7	450.88	C32H66	CCCCCC(CCC)CCCCC(C)CC(C)CCCCCCCCCCCC(C)C	15.76
3	450.88	C32H66	CCCCCCCCCCCCCCC(C)C(CCCC)CCCCCCC(C)CCC	15.84
5	450.88	C32H66	CCCCCCCCCCCCCCC(C)C(CCCC)CCCCCC(C)CCCC	15.84
8	450.88	C32H66	CCCCCCCCCCCCCC(C)CC(CCCC)CCCCC(C)CCCCC	15.84
6	450.88	C32H66	CCCCCCCCCCCC(CCCC)CCCCCCCCCCCC(C)CCC	15.91
12	675.312	C48H98	CCCCCCCCCCCC(CCC)C(CCCCCCCC(C)CC)CCCCC(CCCC)CC(CCC)CCCCCC	23.06
13	675.312	C48H98	CCCCCCCCCC(CCCCCC(CCCC)CCCCCC(C)CCCC)C(CCC)CCCCCCCCCCC(C)C	23.55
15	675.312	C48H98	CCCCCCCCCCCC(CCCC)C(CCCCCCCC(CC)CCCCCCC(CCC)CCCCC)CCC(C)CC	23.55
16	675.312	C48H98	CCCCCCCCCCCCCCC(C)C(CCCC)CCCCCCCCC(C)CC(CCCC)CCCCC(C)CCCCC	23.55
9	675.312	C48H98	CCCCCCCCCC(CCCC)CC(CCCCC)CCCCCCCCCCCC(CC)C(CCC)CCCCCCCCC	23.62
10	675.312	C48H98	CCCCCCCCCCCC(CCCC)C(CCC)CCCCCCCCCCCCCC(CCCC)CCC(CC)CCCCC	23.62
14	675.312	C48H98	CCCCCCCCCCCCCCC(C)C(CCCCCCCCCCC(C)CCC)C(CCCC)CCCCCCCCCCC	23.62
11	675.312	C48H98	CCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCC(C)C(CCCC)CCCCCCCCCCC	23.69
17	899.744	C64H130	CCCCCCCCCCCCCCC(C)C(CCCC)C(CCCCCCCC(C)CC(CCCC)CCCCC(C)CCCCC)C(CCCCCCC)CCCCC(C)C	30.69
18	899.744	C64H130	CCCCCCCCCCCCC(CCC)C(CCCCCCCC)CCCCCC(C)C(CCCCCCCCCCC(C)CCC)C(CCCC)CCCCCCCCCCC	31.33

Conclusions:

Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be 15.76 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate. The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals.

REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have anexperimentally determined BCF ≥ 500 (or, if absent, a log Kow ≥ 4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.

Executive summary:

The substance is a hydrocarbon UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 18 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.

Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be 15.76 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate.  The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals. 

REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:

 

Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have an experimentally determined BCF≥500 (or, if absent, a log Kow≥4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.

 

It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.

Description of key information

Partition Coefficient estimated via QSAR and modified study which is was comparable to recognised guidelines

Key value for chemical safety assessment

Log Kow (Log Pow):

31.33

at the temperature of:

25 °C

Additional information

The substance is a hydrocarbon UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the test. This endpoint is therefore characterized using quantitative structure property relationships for representative hydrocarbon structures that could be present within this UVCB substance. 18 proposed molecules are assessed, in order to provide a suitable range of likely values associated with the substance.

Using the US EPA On-Line EPI Suite™ KOWWIN version 1.68 model, the log Kow range is predicted to be 15.76 to 31.33. This indicates that the substance in theory could have the potential to bioaccumulate.  The substance is, however, considered to be not bioavailable to aqueous organisms as demonstrated by both the lack of acute toxicity and any associated adverse effects in the acute toxicity studies on aquatic organisms. Furthermore, the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. This assumption is further confirmed by the data set available on “white oils” which demonstrates that they are poorly absorbed, and are not bioaccumulative in mammals. 

REGULATION (EC) No 1272/2008 as amended by COMMISSION REGULATION (EU) No 286/2011 of 10 March 2011 states as follows when deciding the criteria for bioaccumulation potential:

 

Cases when data do not allow classification under the above criteria but there are nevertheless some grounds for concern. This includes, for example, poorly soluble substances for which no acute toxicity is recorded at levels up to the water solubility (note 3), and which are not rapidly degradable and have an experimentally determined BCF≥500 (or, if absent, a log Kow≥4), indicating a potential to bioaccumulate, will be classified in this category unless other scientific evidence exists showing classification to be unnecessary. Such evidence includes chronic toxicity NOECs > water solubility or > 1 mg/l, or evidence of rapid degradation in the environment.

 

It is considered that sufficient evidence exists for avoidance of classification for bioaccumulative effects. White oils are not absorbed within the body, nor do they demonstrate any toxicity to mammalian or environmental organisms. As such, the “high” calculated Log Kow value associated with these types of substances is not proposed to be indicative of the propensity of the substance to become bioaccumulated. No classification is proposed on this basis.