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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:
-2.24
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 Reaction mass of SEX

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate):-2.24

SMILES : S=C(S([Na]))OCC

CHEM  : Carbonodithioic acid, O-ethyl ester, sodium salt

MOL FOR: C3 H5 O1 S2 Na1

MOL WT : 144.18

COEFF VALUE

-CH3   [aliphatic carbon]                                 0.5473  0.5473

-CH2-  [aliphatic carbon]                                0.4911  0.4911

-S-    [aliphatic attach]                                    -0.4045  -0.4045

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

misc-O-{Na,K,Li}  [coef*(1+0.5*(NUM-1))]  -2.7000** -2.70

Equation Constant                                                                 0.2290

An estimated coefficient (**) used                 

                                                        Log Kow  = -2.2371

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 -2.24 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -2.24 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -2.24  for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.24
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -2.24 for this substance.