Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 701-188-3 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- From November 20 to 29, 1996
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- GLP study following OECD guideline 117 with minor deviations: no data about purity % and pH during test; no certificate of analysis of the test substance
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- no data about purity % and pH during test; no certificate of analysis of the test substance
- Principles of method if other than guideline:
- not applicable
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.6
- Temp.:
- 30 °C
- Remarks on result:
- other: pH not available
- Details on results:
- Reference substances: see table 1
- Conclusions:
- The partition coefficient (log Pow) of TERPINEOL was determined to be 2.6 at 30 °C.
- Executive summary:
The partition coefficient of TERPINEOL was determined by Reverse Phase High Performance Liquid Chromatographic, according to OECD Guideline 117 and in compliance with GLP.
The partition coefficient (log Pow) of TERPINEOL was determined to be 2.6 at 30 °C.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- Terpinolene is an impurity of multiconstituent substance TERPINEOL MULTICONSTITUENT. Data on terpinolene are used as worst case data, in comparison with the main constituents of TERPINEOL MULTICONSTITUENT.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.29
- Remarks on result:
- other: falls inside the Applicability Domain of the model
- Conclusions:
- The log Pow value of terpinolene is 4.29.
- Executive summary:
Partition coefficient (log Pow) of substance terpinolene (CAS# 586-62-9) was calculated with the model i-SAFERAT Toolbox, Multilinear v.1.1. Calculation was performed from the input SMILES of terpinolene. Terpinolene fells inside the Applicability Domain of the model.
Therefore, the log Pow value of terpinolene is 4.29 and terpinolene can be excluded as potential bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- Terpinolene is an impurity of multiconstituent substance TERPINEOL MULTICONSTITUENT. Data on terpinolene are used as worst case data, in comparison with the main constituents of TERPINEOL MULTICONSTITUENT.
- Reason / purpose for cross-reference:
- read-across source
- Principles of method if other than guideline:
- Not applicable
- Type:
- Pow
- Partition coefficient:
- 29 790
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 250
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.474
- Temp.:
- 25 °C
- Remarks on result:
- other: ± 0.004
- Conclusions:
- The partition coefficient, Pow (mol/mol), of terpinolene was measured to be 29790 ± 250 (log Pow = 4.47± 0.004) at 25 °C.
- Executive summary:
A study was conducted to determine the partition coefficient of terpinolene using the shake-flask method (de Bruijn et al., 1989; Dewulf et al., 1999) similarly to OECD Guideline No. 107. The octanol phase with the test substance was thoroughly mixed with water to reach the partition equilibrium. After separation by centrifugation, the concentration of the test substance in the octanol phase was determined by gas chromatography and the partition coefficient was calculated.
The partition coefficient of terpinolene was measured to be 29790 ± 250 (log Pow = 4.47 ± 0.004) at 25 °C.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- Terpinolene is an impurity of multiconstituent substance TERPINEOL MULTICONSTITUENT. Data on terpinolene are used as worst case data, in comparison with the main constituents of TERPINEOL MULTICONSTITUENT.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.24
- Temp.:
- 37 °C
- pH:
- 7.2
- Remarks on result:
- other: standard error: 0.05
- Details on results:
- Experimental log Kow (RP-HPLC) = 4.24 (S.E.: 0.05) at 37 °C
Calculated log Kow = 4.36 (fragment method), 4.88 (atom /fragment contribution method) and 2.71 (atomistic method) - Conclusions:
- The partition coefficient of terpinolene was determined to be: log Pow = 4.24 (S.E. = 0.05) at 37 °C. The calculated log Kow values of terpinolene were 4.36 (fragment method), 4.88 (atom /fragment contribution method) and 2.71 (atomistic method).
- Executive summary:
A study was conducted to determine the partition coefficient of terpinolene by Reverse Phase High Performance Liquid Chromatographic method similarly to OECD Guideline No. 117.
The partition coefficient of terpinolene was determined to be: log Pow = 4.24 (S.E. = 0.05) at 37 °C.
The calculated log Pow values of terpinolene were 4.36 (fragment method), 4.88 (atom /fragment contribution method) and 2.71 (atomistic method).
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- Alpha-terpineol is one of the main constituents of multiconstituent substance TERPINEOL MULTICONSTITUENT. Therefore, data on alpha-terpineol can be used for extrapolation to TERPINEOL MULTICONSTITUENT.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.65
- Temp.:
- 25 °C
- Remarks on result:
- other: predicted value (SPARC)
- Type:
- log Pow
- Partition coefficient:
- 2.98
- Temp.:
- 23.5 °C
- Remarks on result:
- other: experimental value
- Conclusions:
- The predicted and experimental values of the partition coefficient (log Pow) of alpha-terpineol were 2.65 (at 25 °C) and 2.98 (at 23.5 ± 0.5 °C), respectively.
- Executive summary:
A study performed by shake-flask method was conducted to determine the partition coefficient of alpha-terpineol (Karickhoff and Brown, 1979).
The predicted and experimental values of the partition coefficient (log Pow) of alpha-terpineol were 2.65 (at 25 °C) and 2.98 (at 23.5 ± 0.5 °C), respectively.
Referenceopen allclose all
Table 1: Partition Coefficient: Determination by reverse-phase HPLC
Reference substances |
log Pow |
tR1 |
tR2 |
tRm |
k |
log k |
Thiourea |
|
1.81 |
1.81 |
1.81 |
|
|
Aniline |
0.9 |
2.65 |
2.66 |
2.65 |
0.465 |
-0.332 |
Methyl benzoate |
2.1 |
3.77 |
3.78 |
3.78 |
1.085 |
0.036 |
Benzophenone |
3.2 |
5.4 |
5.41 |
5.4 |
1.984 |
0.298 |
Naphthalene |
3.6 |
6.39 |
6.41 |
6.4 |
2.533 |
0.404 |
1,2,4-Trichlorobenzene |
4.2 |
9.96 |
9.98 |
9.97 |
4.508 |
0.654 |
n-Butylbenzene |
4.6 |
12.39 |
12.41 |
12.4 |
5.848 |
0.767 |
Triphenylamine |
5.7 |
20.85 |
20.9 |
20.88 |
10.531 |
1.022 |
tR1, tR2, tRm: retention times (1st injection, 2nd injection, average)
k = (tR/tO) -1: capacity factor;
tO: "dead time", i.e. retention time of thiourea = 1.81
Linear regression parameters: log Pow = a * log k + b
where;
r2 = 0.995
a = 3.474
b = 2.058
Terpineol pure:
log Pow = 2.6
tR1 = 4.418
tR2 = 4.422
tRm = 4.42
k = 1.441
log k = 0.159
none
none
none
Description of key information
The partition coefficient was derived from literature and QSAR values of the main constituents and the main impurities of the substance.
The partition coefficient of terpineol multiconstituent is stated to be 2.78 at 20°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.78
- at the temperature of:
- 20 °C
Additional information
In a weight of evidence approach, literature data and QSAR values were gathered for the main constituents and the main impurities of terpineol multiconstituent representing at least 80% of the substance.
The composition of the substance was taken into account and log Kow of terpineol multiconstituent was derived using a ponderate mean based on constituent/impurity contribution. The result is used as key value for chemical assessment.
| Constituent/Impurity | Distribution %* | log Kow | Constituent contribution** |
| (-)-alpha-terpineol & (+)-alpha-terpineol | 62 | 2.6 | 1.612 |
| gamma-terpineol | 10 | 2.6 | 0.260 |
| trans-beta-terpineol and cis-beta-terpineol | 5.1 | 2.6 | 0.1326 |
| terpinolene | 9 | 4.33 | 0.3897 |
| terpineol multiconstituent | 100 | 2.7808 |
* Sum of the five molecules considered as 100%
** Constituent contribution = predicted log Kow x % of the substance
** Several data were available for terpinolene; the value included in the above table is the arithmetic mean of the gathered values.
Another way to present the results is to list the relative presence of the chemical structures with a given log Kow range:
log Kow range |
% of constituent/impurity |
log Kow < 3 |
77.1 |
3 ≤ log Kow < 4.5 |
9 |
4.5 ≤ log Kow < 6 |
- |
6 ≤ log Kow < 8 |
- |
8 ≤ log Kow |
- |
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
