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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
Qualifier:
no guideline required
Principles of method if other than guideline:
QSAR method. KOWWIN v1.68
GLP compliance:
no
Remarks:
not applicable
Type of method:
other: QSAR
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
3.33
Temp.:
25 °C
pH:
7
Details on results:
The standard error cited for the QSAR is 0.33.

Overview of QSARs estimations on Partition coefficient of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate): 3.33

SMILES : O(C(=S)SCC=C)CCCCC

CHEM   : Carbonic acid, dithio-, S-allyl O-pentyl ester

MOL FOR: C9 H16 O1 S2

MOL WT : 204.35

LOGKOW FRAGMENT DESCRIPTION    COEFF  |  VALUE

-CH3    [aliphatic carbon]                | 0.5473  |  0.5473

-CH2-   [aliphatic carbon]                | 0.4911  |  2.4555

=CH2    [olefinic carbon]                 | 0.5184  |  0.5184

=CH- or =C<  [olefinc carbon]             | 0.3836  |  0.3836

-S-     [aliphatic attach]                |-0.4045  | -0.4045

-C(=S)-O  [aliphatic attach]              |-0.4000**| -0.4000

Const |     |  Equation Constant                   |         |  0.2290

NOTE  |     |  An estimated coefficient (**) used                  

                                                        Log Kow   =   3.3293

Valid with restrictions (2); QSAR method;

Estimated values

KOWWIN (v.1.68)
Conclusions:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.33
at the temperature of:
25 °C

Additional information