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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
May 10, 2010 to December 10, 2010
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Reaction mass of m,alpha-dimethylstyrene and p,alpha-dimethylstyrene
EC Number:
909-129-5
Molecular formula:
C10H12
IUPAC Name:
Reaction mass of m,alpha-dimethylstyrene and p,alpha-dimethylstyrene
Details on test material:
Manufacturer: Mitsui Chemicals, Inc.
Storage conditions: refrigeration (≤ 10°C)
Specific details on test material used for the study:
Chemical name: isopropenyltoluene
Abbreviated name: IPT
Lot No.: none (in-process product)
Purity: 98.82% (m-isomer, 74.25%; p-isomer, 24.57 %)
Manufacturer: Mitsui Chemicals, Inc.

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
4.5
Temp.:
20 °C
pH:
7
Remarks on result:
other: See remark
Remarks:
Unbuffered eluent (methanol/water 70/30 (v/v) was used, hence pH 7; logPow of reference standards pertain to ambient temperature, hence results fortest substance pertains to ambient temperature (i.e. 20degreeC)
Details on results:
The retention time for thiourea was defined as the dead time (to= 3.22 min). The calibration curve was prepared by calculating the log K' value from the retention time for each standard solution. The equation obtained was: logK’ = 0.4847 logPow – 1.1180. The correlation coefficient "R" for the calibration curve was 0.9975. Log Pow values were calculated from log K' for IPT using the calibration curve. The log Pow value for IPT was 4.5 for both the m-isomer and p-isomer.
Please refer to attached background material for further details on results.

Any other information on results incl. tables

Please refer to attached background material.

Applicant's summary and conclusion

Conclusions:
n-Octanol/water partition coefficient for isopropenyltoluene (log Pow): 4.5
Executive summary:

The octanol/water partition coefficient (log Pow) for isopropenyltoluene was determined according to OECD 117 using the HPLC method with unbuffered methanol/water 70/30 v/v mobile phase. The dead volume was determined using Thiourea and 8 reference standards were used with logPow values in the range 1.3-5.7, encompassing logPow of the test substance. Single injections were made of the reference standards, duplicate injections of the test substance. The calibration curve was prepared by calculating the log K' value from the retention time for each standard solution. The equation obtained was: logK’ = 0.4847 logPow – 1.1180. The correlation coefficient "R" for the calibration curve was 0.9975. Log Pow values were calculated from log K' for IPT using the calibration curve. The log Pow value for IPT was 4.5 for both the m-isomer and p-isomer.