Bis(piperidinothiocarbonyl) hexasulphide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

This study was performed according to OECD Guideline 117 with GLP statement. However, as reference substances have no structural analogy with dipentamethylene thiurame hexasulphide, HPLC method should be considered as inappropriate. Indeed, compared to estimated value, the result obtained with HPLC method is overestimated.

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

6.2

Temp.:

20 °C

pH:

6.96

Details on results:

see tables below

Products	Mean Retention Time (min)	Value of log k’	Value of log Pow
Formamide	2.233	-	-
Toluene	4.087	-0.08077899	2.7
Ethylbenzene	4.869	0.072056683	3.2
Biphenyle	5.911	0.216723002	4.0
1,2,4-trichlorobenzene	6.838	0.314340911	4.2
Phenanthrene	7.64	0.384067647	4.5
Dibenzyle	8.323	0.435728570	4.8
Triphenylamine	12.379	0.657406135	5.7
DDT	15.39	0.770136097	6.2

Values were calculated as the mean of 3 determinations

 

Using the Capacity factor k’ and the partition coefficient log Pow of the reference items, the following calibration curve was obtained:

 

log Pow= 4.134 log k’ + 2.981 r²= 0.9962

 

The following table gives the log Pow values of DIPENTAMETHYLENE THIURAM HEXASULFIDE obtained for 3 determinations:

 

Injection	Retention time (min.)	Log Pow
1	15.78	6.21
2	15.70	6.22
3	15.77	6.21

 

 It was calculated using the precedent regression equation with the corresponding retention time.

 

The mean value of the log Pow is 6.21. This result issued from the 3 determinations is in the guideline tolerance for repeatability (+/- 0.1 log units.).

Conclusions:

Validity criteria
The temperature during the measurement did not vary by more than +/- 1°C.

Repeatability
The value of log Pow derived from repeated measurements made under identical conditions and using the same set of reference substances did fall within a range of +/- 0.1 log units.

Reproducibility
If the measurements are repeated with a different set of reference substances, results may differ.
Typically, the correlation coefficient for the relationship between log k’ and log Pow for a set of test substances is around 0.9. The correlation coefficient was 0.9962.

Executive summary:

The partition coefficient of1,1-(hexasulfane-1,6-diyldicarbonothioyl)dipiperidine (DPTH) was evaluated in a study performed in accordance with OECD testing guideline 117 and GLP requirements. The partition coefficient of 1,1-(hexasulfane-1,6-diyldicarbonothioyl)dipiperidine was of 6.2. The validity criteria were fulfilled. Nevertheless, this study is disregarded because no analogous standard with reliable log Kow value is available for DPTH. Therefore, the standard calibration curve cannot be trusted.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.2

at the temperature of:

20 °C

Additional information

The partition coefficient of dipentamethylene thiurame hexasulphide was evaluated in a study performed in accordance with OECD testing guideline 117 and GLP requirements. Despite the comparison with reference substances which have no structural analogy with the substance, this study is considered as key study.

The estimated value by QSAR is considered unreliable because the substance does not fall within the applicability domain of the (Q)SAR model.