Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

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:
4.78
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 Dodecylbenzenesulphonic acid

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate):4.78

 SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O

CHEM  : Benzenesulfonic acid, dodecyl-

MOL FOR: C18 H30 O3 S1

MOL WT : 326.50

COEFF | VALUE

-CH3   [aliphatic carbon]               | 0.5473 | 0.5473

-CH2-  [aliphatic carbon]               | 0.4911 | 5.4021

 Aromatic Carbon                          | 0.2940 | 1.7640

 -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -3.1580

Equation Constant                        |        | 0.2290

                                         Log Kow  =  4.7844

 

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 4.78 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.78 for this substance.

Endpoint:
partition coefficient
Type of information:
other: published data
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Justification for type of information:
Study well documented, meets generally accepted scientific principles, acceptable for assessment. Sodium dodecylbenzenesulfonate (CAS No. 25155-30-0, EC Number; 246-680-4) is a very close analogue of the dissociated acid because it readily dissociates in water and release the dodecylbenzene sulfonic anion in solution.
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.96
Temp.:
25 °C
pH:
7
Details on results:
experimental for sodium dodecylbenzenesulfonate
Conclusions:
Partition co-efficient (logKow) of 1.96 for sodium dodecylbenzenesulfonate as a surrogate for benzene sulfonic acid, dodecyl- (27176-87-0) .

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.78  for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.78
at the temperature of:
25 °C

Additional information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 4.78 for this substance.