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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Both, the reaction mass of (1R,2R)-, (1R,2S)- (1S, 2R) and (1S,2S)-Isomers of 2,3-dihydro-2,6-dimethyl-1H-inden-1-amine (EC no. 940-806-8) and the selected source substance (1R,2S)-2,3-dihydro-2,6-dimethyl-1H-inden-1-amine (CAS 752984-24-0) are heterocyclic primary amines that have chemically similar structures.

2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
- Target Substance: the reaction mass of (1R,2R)-, (1S,2S)- (1S, 2R) and (1R,2S)-Isomers of 2,3-dihydro-2,6-dimethyl-1H-inden-1-amine (EC no. 940-806-8)
- Source Substance: (1R,2S)-2,3-Dihydro-2,6-dimethyl-1H-inden-1-amine (CAS 752984-24-0)
Target and source substance are manufactured as substances of high purity and it is, therefore, not likely that they contain impurities which might have an influence on the read-across approach applied.

3. ANALOGUE APPROACH JUSTIFICATION
The source substance is considered suitable for the analogue approach, as their chemical structure is similar to that of the target chemical. Both, source and target substance are isomers of the same chemical composition.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
EC Number:
700-140-9
Cas Number:
752984-24-0
Molecular formula:
C11H15N
IUPAC Name:
(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-amine
Test material form:
other: liquid

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
-2
Temp.:
22 °C
pH:
2
Type:
log Pow
Partition coefficient:
0.3
Temp.:
22 °C
pH:
7
Type:
log Pow
Partition coefficient:
2
Temp.:
22 °C
pH:
9
Type:
Pow
Partition coefficient:
0.01
Temp.:
22 °C
pH:
2
Type:
Pow
Partition coefficient:
2.22
Temp.:
22 °C
pH:
7
Type:
Pow
Partition coefficient:
101
Temp.:
22 °C
pH:
9

Applicant's summary and conclusion