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REACH

Reaction mass of m-terphenyl and o-terphenyl

EC number: 904-797-4 | CAS number: -

Life Cycle description
Uses advised against

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-07-10 - 2018-03-07

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

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

Deviations:

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Deviations:

GLP compliance:

yes (incl. QA statement)

Remarks:

The department of health of the government of the united kingdom

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Identification: m- & o-terphenyl rxn mass
Appearance/Physical state: a cream colored solid block
Storage conditions: approximately 4 °C, in the dark, under nitrogen

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.84

Temp.:

30 °C

pH:

ca. 7

Remarks on result:

other: weighted mean of 10 "components"

Type:

log Pow

Partition coefficient:

>= 3.01 - <= 5.94

Temp.:

30 °C

pH:

ca. 7

Remarks on result:

other: range for the 10 different "components"

Details on results:

Preliminary Estimate
The log10 Pow was calculated to be 5.52

Preliminary Estimate

The log₁₀ P_OW was calculated to be 5.52.

Definitive Test

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log₁₀ Pow values for the reference standards are shown in the following tables:

Dead Time	Retention Time (mins)		Mean Retention Time (mins)
	Injection 1	Injection 2
Thiourea	1.334	1.337	1.336

Standard	Retention Time (mins)			Capacity Factor (k')	Log₁₀ k'	Log₁₀P_OW
Standard	Inj 1	Inj 2	Mean	Capacity Factor (k')	Log₁₀ k'	Log₁₀P_OW
2-Butanone	1.465	1.463	1.464	9.6 x 10^-2	-1.02	0.3
Benzene	1.972	1.972	1.972	0.477	-0.322	2.1
Toluene	2.331	2.329	2.330	0.745	-0.128	2.7
Naphthalene	2.673	2.671	2.672	1.001	3.94 x 10^-4	3.6
Phenanthrene	4.143	4.134	4.134	2.095	0.321	4.5
DDT	10.825	10.827	10.826	7.106	0.852	6.5

Partition coefficient of sample

The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:

Peak	Injection	Retention Time (mins)	Capacity Factor (k')	Log₁₀k'	Log₁₀P_OW	Mean	P_OW
1	1	2.331	0.746	-0.127	3.02	3.01	1.03 x 10³
1	2	2.329	0.744	-0.129	3.01	3.01	1.03 x 10³
2	1	3.440	1.576	0.198	4.12	4.12	1.33 x 10⁴
2	2	3.438	1.574	0.197	4.12	4.12	1.33 x 10⁴
3	1	4.139	2.099	0.322	4.55	4.55	3.52 x 10⁴
3	2	4.134	2.095	0.321	4.55	4.55	3.52 x 10⁴
4	1	4.420	2.310	0.364	4.69	4.69	4.88 x 10⁴
4	2	4.415	2.306	0.363	4.69	4.69	4.88 x 10⁴
5	1	4.600	2.444	0.388	4.77	4.77	5.93 x 10⁴
5	2	4.597	2.442	0.388	4.77	4.77	5.93 x 10⁴
6	1	5.281	2.955	0.471	5.05	5.06	1.14 x 10⁵
6	2	5.291	2.962	0.472	5.06	5.06	1.14 x 10⁵
7	1	5.723	3.285	0.517	5.21	5.21	1.62 x 10⁵
7	2	5.718	3.282	0.516	5.21	5.21	1.62 x 10⁵
8	1	6.007	3.498	0.544	5.30	5.30	2.01 x 10⁵
8	2	6.004	3.496	0.544	5.30	5.30	2.01 x 10⁵
9	1	6.519	3.881	0.589	5.46	5.46	2.87 x 10⁵
9	2	6.514	3.877	0.589	5.46	5.46	2.87 x 10⁵
10	1	8.491	5.358	0.729	5.94	5.94	8.61 x 10⁵
10	2	8.486	5.354	0.729	5.94	5.94	8.61 x 10⁵

Overall partition coefficient range: 1.03 x 10³ to 8.61 x 10⁵

Overall log₁₀ P_OW range: 3.01 to 5.94

Percentage area normalization data for the test item sample solution injections is shown in the following table:

Peak Number	Percentage Area Normalization (%)
Peak Number	Injection 1	injection 2	Mean
1	0.03	0.03	0.03
2	0.62	0.64	0.63
3	3.05	3.05	3.05
4	0.22	0.21	0.22
5	0.37	0.38	0.38
6	0.02	0.01	0.02
7	0.07	0.07	0.07
8	1.25	1.25	1.25
9	21.75	21.78	21.77
10	72.62	72.57	72.60

Discussion

In the absence of any relevant dissociating functional groups, no specific manipulation of the mobile phase pH was required in order to ensure that the test item was analyzed in an unionized, molecular form. Therefore the determination was performed at an approximately neutral pH.

Conclusion

The partition coefficient of the test item has been determined to be in the range 1.03 x 10³ to 8.61 x 10⁵, log₁₀ P_OW 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 10⁵ and 8.61 x 10⁵, log₁₀ P_OW 5.46 and 5.94, respectively.

The weighted mean of all detected partition coefficients is 5.84.

Conclusions:

The partition coefficient of the test item has been determined to be in the range 1.03 x 10E3 to 8.61 x 10E5, log10 Pow 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 10E5 and 8.61 x 10E5, log10 Pow 5.46 and 5.94, respectively. The weighted mean of all detected partition coefficients is 5.84.

Executive summary:

Partition coefficient was determined according to GLP for 10 HPLC-signals in the range of 1.03 x 10³to 8.61 x 10⁵, log10 Pow 3.01 to 5.94. The two dominant components detected, accounting for 21.8 and 72.6% of the test item response by percentage area normalization, presented partition coefficient values of 2.87 x 105 and 8.61 x 10⁵, log10 Pow 5.46 and 5.94, respectively. The weighted mean of all detected partition coefficients is 5.84.

The determination was performed using an HPLC method designed to be compatible with Method A.8 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.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):: 5.84
at the temperature of:: 30 °C

Additional information

The Log K_OW value chosen as key value for chemical safety assessment is a weighted mean of all determined partition coefficients.

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