Hydrocarbons, C9-C11, n-alkanes, isoalkanes,

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental Starting Date: 03 December 2013 Experimental Completion Date: 10 March 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

>= 4.31 - <= 6.09

Temp.:

35 °C

pH:

7.33

Results

Preliminary estimate

Approximate solubility in n-octanol: greater than 1.04 x 10⁵ mg/L

Approximate solubility in water:       less than 15.1 mg/L

Approximate partition coefficient:    greater than 6.89 x 10³ (log P_ow> 3.84)

Definitive test

Please see Attachment 2 for the Typical Chromatography.

Calibration

 

The dead time and the retention times, capacity factors (k′) and log₁₀P_ow values for the reference standards are shown in the following tables:

 

Table 3.10

 

Dead Time	Retention Time (min)		Mean Retention Time (min)
	Injection 1	Injection 2
Formamide	1.686	1.686	1.686

 

Table 3.11

 

Standard	Retention Time (min)		Mean Retention Time (min)	Capacity Factor (k′)	log10k′	log10Pow
	Injection 1	Injection 2
Hexane	4.648	4.647	4.648	1.76	0.245	3.90
Heptane	5.313	5.314	5.314	2.15	0.333	4.66
Octane	6.117	6.119	6.118	2.63	0.420	5.18
Nonane	7.107	7.108	7.108	3.22	0.507	5.65
Dodecane	11.532	11.534	11.533	5.84	0.766	6.10
Tetradecane	16.240	16.245	16.243	8.63	0.936	7.20

 

Partition coefficient of sample

 

The retention times, capacity factors and log₁₀P_ow values determined for the sample are shown in the following table:

 

Table 3.12

 

Peak	Injection	Retention Time (mins)	Capacity Factor (k′)	log10k′	log10Pow	Mean log10Pow	Pow	Mean Area%
1	1	4.947	1.93	0.286	4.34	4.31	2.05 x 10^4	3.47
	2	4.843	1.87	0.272	4.28
2	1	5.459	2.24	0.350	4.63	4.64	4.39 x 10^4	3.38
	2	5.525	2.28	0.357	4.66
3	1	6.134	2.64	0.421	4.94	4.99	9.74 x 10^4	7.31
	2	6.343	2.76	0.441	5.03
4	1	6.637	2.94	0.468	5.15	5.15	1.42 x 10^5	9.33
	2	6.638	2.94	0.468	5.15
5	1	7.115	3.22	0.508	5.33	5.33	2.14 x 10^5	23.2
	2	7.119	3.22	0.508	5.33
6	1	7.702	3.57	0.552	5.53	5.53	3.38 x 10^5	23.6
	2	7.707	3.57	0.553	5.53
7	1	8.309	3.93	0.594	5.71	5.71	5.18 x 10^5	23.7
	2	8.308	3.93	0.594	5.71
8	1	8.911	4.29	0.632	5.88	5.88	7.67 x 10^5	5.27
	2	8.931	4.30	0.633	5.89
9	1	9.744	4.78	0.679	6.09	6.09	1.23 x 10^6	0.676
	2	9.728	4.77	0.679	6.09

 

Overall log₁₀P_ow:        4.31 to 6.09

Partition coefficient:  2.05 x 10⁴ to 1.23 x 10⁶

Conclusions:

Please see the Executive Summary for the Conclusion.

Executive summary:

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector. A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.

Conclusion

The partition coefficient of the test item has been determined to be in the range 2.05 x 10⁴ to 1.23 x 10⁶ (log₁₀ P_ow  4.31 to 6.09).

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental Starting Date: 03 December 2013 Experimental Completion Date: 10 March 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

>= 5.04 - <= 6.24

Temp.:

35 °C

pH:

7.33

Results

Preliminary estimate

Approximate solubility in n-octanol: greater than 1.04 x 10⁵ mg/L

Approximate solubility in water:       less than 15.0 mg/L

Approximate partition coefficient:    greater than 6.95 x 10³ (log P_ow> 3.84)

Please see Attachment 2 for Typical Chromatography.

Calibration

 

The dead time and the retention times, capacity factors (k′) and log₁₀P_ow values for the reference standards are shown in the following tables:

 

Table 3.10

 

Dead Time	Retention Time (min)		Mean Retention Time (min)
	Injection 1	Injection 2
Formamide	1.686	1.687	1.687

 

Table 3.11

 

Standard	Retention Time (min)		Mean Retention Time (min)	Capacity Factor (k′)	log10k′	log10Pow
	Injection 1	Injection 2
Hexane	4.649	4.649	4.649	1.76	0.245	3.90
Heptane	5.316	5.316	5.316	2.15	0.333	4.66
Octane	6.123	6.124	6.124	2.63	0.420	5.18
Nonane	7.113	7.115	7.114	3.22	0.508	5.65
Dodecane	11.546	11.550	11.548	5.85	0.767	6.10
Tetradecane	16.275	16.279	16.277	8.65	0.937	7.20

Partition coefficient of sample

 

The retention times, capacity factors and log₁₀P_ow values determined for the sample are shown in the following table:

 

Table 3.12

 

Peak	Injection	Retention Time (mins)	Capacity Factor (k′)	log10k′	log10Pow	Mean log10Pow	Pow	Mean Area%
1	1	6.346	2.76	0.441	5.03	5.04	1.10 x 10^5	1.07
	2	6.387	2.79	0.445	5.05
2	1	6.654	2.95	0.469	5.16	5.15	1.43 x 10^5	1.86
	2	6.647	2.94	0.469	5.15
3	1	7.117	3.22	0.508	5.33	5.33	2.13 x 10^5	8.62
	2	7.116	3.22	0.508	5.33
4	1	7.732	3.58	0.554	5.54	5.54	3.44 x 10^5	14.3
	2	7.736	3.59	0.555	5.54
5	1	8.321	3.93	0.595	5.71	5.72	5.19 x 10^5	28.9
	2	8.322	3.93	0.595	5.72
6	1	9.002	4.34	0.637	5.90	5.90	8.00 x 10^5	26.9
	2	8.998	4.34	0.637	5.90
7	1	9.759	4.79	0.680	6.09	6.09	1.24 x 10^6	15.44
	2	9.760	4.79	0.680	6.09
8	1	10.404	5.17	0.713	6.24	6.24	1.74 x 10^6	2.84
	2	10.396	5.16	0.713	6.24

 

Overall log₁₀P_ow:        5.04 to 6.24

Partition coefficient:  1.10 x 10⁵to 1.74 x 10⁶

Conclusions:

Please see the Executive Summary for the Conclusion from the report.

Executive summary:

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

 

The test system consisted of a high performance liquid chromatograph with a suitable detector. A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.

Conclusion

The partition coefficient of the test item has been determined to be in the range 1.10 x 10⁵ to 1.74 x 10⁶(log₁₀ P_ow 5.04 to 6.24).

Reference 3

Endpoint:

partition coefficient

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

weight of evidence

Justification for type of information:

1. Hypothesis for the analogue approach:
The hypothesis for the analogue approach is that both the registration substance, Hydrocarbons, C9-C11, n-alkanes, isoalkanes, <2% aromatics (target substance), and the test substances, Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics (source substance) and Hydrocarbons, C9-C12, n-alkanes, isoalkanes, <2% aromatics (source substance), are produced from the same Fischer-Tropsch substance, GTL Gasoil, by fractional distillation.

The source substances contain the all of the constituents of the target substance. The substances have constituents that are part of the same homologous series and have many constituents in common. The substances therefore have qualitatively similar properties (RAAF Scenario 2 applies).
2. Source and target chemical(s)
The source substance Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics is composed of linear, branched and cyclic hydrocarbons of chain length C8-C11
The source substance Hydrocarbons, C9-C12, n-alkanes, isoalkanes, <2% aromatics, is composed of linear, branched and cyclic hydrocarbons of chain length C9-C12
The target substance, Hydrocarbons, C9-C11, n-alkanes, isoalkanes, <2% aromatics, is composed of linear, branched and cyclic hydrocarbons of chain length C9-C11.
3. Analogue approach justification
The constituents of the source and target substances are all hydrocarbons. Identical constituents have identical physicochemical profiles. The source substances cover the full carbon chain length of the target substance.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Type:

log Pow

Partition coefficient:

>= 4.31 - <= 6.09

Temp.:

35 °C

pH:

7.33

Type:

log Pow

Partition coefficient:

>= 5.04 - <= 6.24

Temp.:

35 °C

pH:

7.33

Description of key information

The log Kow (constituents of the substance): ≥4.31 to ≤6.24 at 35°C and pH 7.3 (measured)
log Kow (constituents): 4.12 - 6.23 at 20°C (QSAR)

Additional information

There are no reliable measured relative density data for the submission substance. However, reliable data are available for related substances in the relevant carbon number range, including other Fischer-Tropsch process-derived substances.

In OECD 117 studies using the HPLC method, which was conducted in compliance with GLP, Hydrocarbons, C8-C11, n-alkanes, isoalkanes, <2% aromatics (GTL Solvent GS160) and Hydrocarbons, C9 -C12, n-alkanes, isoalkanes, <2% aromatics (GTL Solvent GS170) had measured K_ow values in the range ≥2.05 x 10⁴ to ≤1.23 x 10⁶ (log₁₀ K_ow ≥4.31 to ≤6.09) and 1.10 x 10⁵ to 1.74 x 10⁶ (log₁₀ K_ow ≥5.04 to ≤6.24) at 35°C and pH 7.3 respectively. The results are considered to be reliable and are used as weight of evidence.