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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

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:
-1.5
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 sodium cumenesulphonate

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate): -1.50

SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C

CHEM   : Benzenesulfonic acid, (1-methylethyl)-, sodium salt

MOL FOR: C9 H11 O3 S1 Na1

MOL WT : 222.24

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION          COEFF  |  VALUE

Frag  |  2  |  -CH3    [aliphatic carbon]                | 0.5473  |  1.0946

Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614

Frag  |  6  |  Aromatic Carbon                           | 0.2940  |  1.7640

Frag  |  1  |  -SO2-O [sulfonate, aromatic attach]       |-0.3650  | -0.3650

Factor|  1  |  S-O-{Na,K,Li}   [coef*(1+0.3*(NUM-1))]    |-4.5800  | -4.5800

Const |     |  Equation Constant                         |         |  0.2290

                                                        Log Kow   =  -1.4960

 

                                   

 

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 -1.50 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.5
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -1.50 for this substance.