Tetrakis(diethyldithiocarbamato-S,S')tellurium

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Remarks:

KOWWIN v1.68

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Remarks:

Instances of a fragment exceeded training set maximum. Structural fragments identified not represented in the training set

Justification for type of information:

Estimation of the partition coefficient using KOWWIN v1.68. Please find the QSAR Model Reporting Format (QMRF) and the corresponding QSAR Prediction Reporting Format (QPRF) attached to this IUCLID record.

Principles of method if other than guideline:

KOWWIN v1.68 prediction for the partition coefficient.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- SMILES: CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC

Key result

Type:

log Pow

Partition coefficient:

4.389

Temp.:

25 °C

Remarks on result:

other: The substance does not (completely) fall within the applicability domain of the model.

Remarks:

Instances of a fragment exceeded training set maximum. Structural fragments identified not represented in the training set

Table: KOWWIN results

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	8	-CH3 [aliphatic carbon]	0.5473	4.3784
Frag	8	-CH2- [aliphatic carbon]	0.4911	3.9288
Frag	4	-N< [aliphatic attach]	-1.8323	-7.3292
Frag	4	-S- [aliphatic attach]	-0.4045	-1.6180
Frag	4	N-C(=S)-S [linear]	1.2000**	4.8000
Frag	1	Miscellaneous Elements (value unknown)	-0.0000**	0.0000
Const		Equation constant		0.2290

Note: An estimated coefficient (**) used

 

Log Kow = 4.3890

Description of key information

The log Kow of the test substance is calculated to be 4.39 (KOWWIN v1.68 estimate)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.39

at the temperature of:

25 °C

Additional information

The partition coefficient could not be determined experimentally, as the substance is technically difficult to measure. Therefore, KOWWIN v1.68 data was generated on the test substance to estimate the log Kow. The QSAR model predicts that the log Kow is 4.3890.