Didodecyl 3,3'-thiodipropionate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

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

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

11.79

Temp.:

25 °C

Remarks on result:

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

The molecular weight of the substance 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): 11.79

SMILES : CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

MOL FOR: C30 H58 O4 S1

MOL WT : 514.85

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3 [aliphatic carbon]	0.5473	1.0946
Frag	26	-CH2- [aliphatic carbon]	0.4911	12.7686
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
Substance:	didodecyl 3,3'-thiodipropionate
CAS:	123-28-4
SMILES:	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
Molecular Weight:	514.85
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	26
-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

Not applicable as no correction factors were used.

Conclusions:

The partition coefficient of test substance was estimated to be log Pow= 11.79

Description of key information

Calculated log Pow= 11.8 at 25°C

Additional information

The calculated value was far outside of the range for experimental determination by the HPLC Method. Therefore, an experimental value was not determined.

The calculation was based on fragment method with different recognised programs CLOGP, KOWWIN and ACD/Labs and the results given are close in agreement. 

The substance does not (complete) fall into the applicability domain of KOWWIN v1.68.