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EC number: 248-258-5 | CAS number: 27138-31-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 5 June 1997 - 21 August 1997
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- 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:
- 3.9
- Temp.:
- 20 °C
- Remarks on result:
- not measured/tested
- Type:
- Pow
- Partition coefficient:
- 7 100
- Temp.:
- 20 °C
- Remarks on result:
- not measured/tested
- Conclusions:
- A value of log10Pow for DPGDB of 3.9 was obtained (equivalent Pow 7.1^03)
- Executive summary:
A package of testing including a determination of partition coefficient was conducted to determine certain physico-chemical properties of the test material DPGDB. The determination of the partition coefficient (octanol-water partition coefficient, log10Pow) was performed according to OECD and EC test guidelines, and in compliance with GLP.
A value of log10Powfor DPGDB of 3.9 was determined by the HPLC method. The corresponding Pow value was 7.1 x 103.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 18 November - 26 November 1999
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- significant methodological deficiencies
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.3
- Type:
- Pow
- Partition coefficient:
- 18 197
- Details on results:
- The recovery efficiency of DPGDB from water was 101%
- Conclusions:
- A value of log10Pow value for DPGDB of 4.3.was obtained (equivalent Pow = 18197)
- Executive summary:
A package of testing including a determination of partition coefficient was conducted to determine certain physico-chemical properties of the test material DPGDB. The determination of the partition coefficient (octanol-water partition coefficient, log10Pow) was performed according to OECD and EC test guidelines, and in compliance with GLP.
A value of log10Powfor DPGDB of 4.3 was determined. The corresponding Powvalue was 1.8 x 10
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: (Q)SAR supported by QMRF and QPRF
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on R6, May/June 2008
- Deviations:
- not applicable
- Type of method:
- other: QSAR modelling
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.876
- Remarks on result:
- other: QSAR modelling
- Conclusions:
- Log Kow(version 1.67 estimate): 3.88
Referenceopen allclose all
High performance liquid chromatographic determination of Pow for DPGDB
| Sample | Component | tR(minutes) | k | log k | log Pow |
| Standard Run A t0= 1.554 minutes | Ethyl benzoate | 5.693 | 2.663 | 0.425 | 2.6 |
| Benzophenone | 6.306 | 3.058 | 0.485 | 3.2 | |
| Naphthalene | 9.316 | 4.995 | 0.699 | 3.6 | |
| Benzyl benzoate | 9.829 | 5.325 | 0.726 | 4 | |
| Phenanthrene | 22.395 | 13.411 | 1.127 | 4.5 | |
| Fluoranthene | 36.082 | 22.219 | 1.347 | 4.7 | |
| Triphenylamine | 38.344 | 23.674 | 1.374 | 5.7 | |
| Sample A (t0= 1.553 minutes) | Benzoflex® 9-88 | 11.433 (main component) | 6.362 | 0.804 | 3.9 |
| Sample B (t0= 1.558 minutes) | Benzoflex® 9-88 | 11.426(main component) | 6.334 | 0.802 | 3.9 |
| Sample C (t0= 1.550 minutes) | Benzoflex® 9-88 | 11.412(main component) | 6.363 | 0.804 | 3.9 |
| Standard Run B t0= 1.561 minutes | Ethyl benzoate | 5.699 | 2.651 | 0.423 | 2.6 |
| Benzophenone | 6.311 | 3.043 | 0.483 | 3.2 | |
| Naphthalene | 9.316 | 4.968 | 0.696 | 3.6 | |
| Benzyl benzoate | 9.825 | 5.294 | 0.724 | 4 | |
| Phenanthrene | 22.331 | 13.306 | 1.124 | 4.5 | |
| Fluoranthene | 35.889 | 21.991 | 1.342 | 4.7 | |
| Triphenylamine | 38.174 | 23.455 | 1.37 | 5.7 |
Linear regression (based on means ofstandard runs A and B): log10 Pow =2.46 log10 k + 1.87
KOWWIN Program (v1.67) Results:
===============================
Log Kow(version 1.67 estimate): 3.88
SMILES : O=C(c1ccccc1)OCC(OC(COC(=O)c2ccccc2)C)C
CHEM : Propanol, oxybis-, dibenzoate
MOL FOR: C20 H22 O5
MOL WT : 342.39
-------+-------+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE -------+-------+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228
Frag | 1 | -O- [oxygen, aliphatic attach] | -1.2566 | -1.2566
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280
Frag | 2 | -C(=O)O [ester, aromatic attach] | -0.7121 | -1.4242
Const | | Equation Constant | | 0.2290 -------+-------+---------------------------------------------+---------+--------
Log Kow = 3.8758
Description of key information
Two experimental results (OECD Methods 107 and 117) and a QSAR estimation.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.9
- at the temperature of:
- 20 °C
Additional information
The determination of the log10Pow of DPGDB has been determined by two different experimental methods, OECD 107 and 117. The HPLC method (OECD 117) resulted in a log Pow value of 3.9, while a traditional shake-flask method (OECD 107) with analyses by HPLC produced a result of 4.3. The OECD 107 study was performed prior to it being known that DPGDB had surface active properties (Huntingdon Life Sciences study VCL0417); the guideline specifically states that it is unsuitable for surface active substances. An estimation of the log Pow was also conducted using QSAR (KOWWIN v.1.67) and resulted in a value of 3.88. Based upon the weight of evidence of similar results from the HPLC method and the QSAR (3.9 and 3.88) the log Pow value of 3.9 from the HPLC method has been utilized in the chemical safety report and the OECD 107 study was disregarded.
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