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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
Specific details on test material used for the study:
SMILES : O=[Si](O)O[Mg]O[Si](=O)O[Mg]O[Si](=O)O[Mg]O[Si](=O)O
CHEM : Talc (Mg3H2(SiO3)4)
MOL FOR: H2 O12 Si4 Mg3
MOL WT : 379.27
Type:
log Pow
Partition coefficient:
-9.4
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  

Talc (Mg3H2(SiO3)4)

 

Method

 

Results

Remarks

Reference

QSAR estimate

Log Kow(version 1.68 estimate): -9.40

SMILES : O=[Si](O)O[Mg]O[Si](=O)O[Mg]O[Si](=O)O[Mg]O[Si](=O)O

CHEM : Talc (Mg3H2(SiO3)4)

MOL FOR: H2 O12 Si4 Mg3

MOL WT : 379.27

 

-OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172

-O- [oxygen, aliphatic attach] |-1.2566 | -7.5396

-Si- [silicon, aromatic or oxygen attach]| 0.6800 | 2.7200

Magnesium [Mg] |-0.8000**| -2.4000

Multi-alcohol correction | 0.4064 | 0.4064

Const | | Equation Constant | 0.2290

NOTE | | An estimated coefficient (**) used | Log Kow = -9.4014

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 -9.40 for this substance.
Executive summary:

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -9.40 for this substance.

Endpoint:
partition coefficient
Data waiving:
study technically not feasible
Justification for data waiving:
the study does not need to be conducted because the substance is inorganic
other:

Description of key information

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -9.40 for this substance.

Key value for chemical safety assessment

Log Kow (Log Pow):
-9.4
at the temperature of:
25 °C

Additional information

In accordance with column 2 of Annex VII Section 7.8 of REACH Regulation 1907/2006 the study is not applicable if the substance is inorganic

A reliable QSAR method predicts a value for the partition co-efficient (logKow) of -9.40 for this substance.