Dioctadecyl 3,3'-thiodipropionate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

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

Principles of method if other than guideline:

The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11

GLP compliance:

no

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

17.68

Temp.:

25 °C

Remarks on result:

other: The substance is not within the applicability domain of the model.

The molecular weight is within range of training and validation set.

One fragment (-CH2-) does not fall into its applicability domain.

 

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 17.68

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	38	-CH2-  [aliphatic carbon]	0.4911	18.6618
Frag	2	-C(=O)O [ester, aliphatic attach]	-0.9505	-1.9010
Frag	1	-S-    [aliphatic attach]	-0.4045	-0.4045
Const		Equation Constant		0.2290

 

2. Applicability Domain of KOWWIN v1.68

Model:	KOWWIN v1.68
CAS:	693-36-7
SMILES:	O=C(OCCCCCCCCCCCCCCCCCC)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
Molecular Weight:	683.18
Molecular weight	Minimum	Maximum	Average
Training set	18.02	719.92	199.98
Validation set	27.03	991.15	258.98
Assessment of molecular weight	Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
Fragment	Descriptor	Coef	Training Set		Validation Set		No. of instances of each fragment for the current substance
			Max	Number	Max	Number	.
-CH3	[aliphatic carbon]	0.5473	13	1401	20	7413	2
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	38
-C(=O)O	[ester, aliphatic attach]	-0.9505	3	113	6	1178	2
-S-	[aliphatic attach]	-0.4045	2	34	2	189	1
Part 2: Correction Factors
Correction Factor Descriptor		Coef	Training Set		Validation Set		No. of instances of each correction factor for the current substance
			Max	Number	Max	Number	.

 

Conclusions:

The partition coefficient of test substance was calculated to be lo Pow= 17.7 at 25°C.

Description of key information

Calculated log Pow= 17.7 at 25°C

Key value for chemical safety assessment

Log Kow (Log Pow):

17.7

at the temperature of:

25 °C

Additional information

The partition coefficient n-octanol/water was preliminary estimated to be very high (logP >>6) which leads to the conclusion that it is not sensible to carry out the measurement by the HPLC method.

The log Pow value was calculated with 2 different programs using CLOGP 3.42 (1988) and KOWWIN (v1.68) module of software EPI Suite v.4.11. The results given are logPow 18.9 and log Pow 17.7, respectively.

The substance does not (complete) fall into the applicability domain of KOWWIN v.1.68.