Registration Dossier
Registration Dossier
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EC number: 305-586-4 | CAS number: 94733-07-0 A complex combination of hydrocarbons obtained by distillation of residual oils from the cracking of petroleum or natural gas. It consists of hydrocarbons having carbon numbers predominantly in the range of C9 through C10 and boiling in the range of 150°C to 210°C (302°F to 410°F).
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:
- 26.04.2003-22.05.2003
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP Compliant, guidleine study, available as unpublished report, acceptable without restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- EEC Method A8
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 3.1 - < 4.7
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified
- Conclusions:
- The principal constituents of MRD-03-630 were found to have Log10 Pow values between 3.1 and 4.7.
- Executive summary:
This is a GLP complaint, guideline study considered adequate for assessment. The principal constituents of MRD-03-630 were found to have Log10 Pow values between 3.1 and 4.7.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 17 July - 24 August 2007
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP, guideline study, available as unpublished report, acceptable with restrictions
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 117 and Annex to Commission Directive EEC A.8
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.8 - 6.5
- Remarks on result:
- other: log Pow ranges from 2.8 to >6.5
- Remarks:
- Temperature and pH not specified
- Details on results:
- The test item consists of a mixture of compounds with log Pow values in the range from log Pow = 2.8 to >6.5 (> DDT); 4 area - % (HPLC, RI-detection) from Log Pow = 2.8 to log Pow = 3.0; 87 area-% from log Pow = 3.0 to log Pow = 6.5; 9 area-% log Pow > 6.5
- Conclusions:
- The test item consists of a mixture of compounds with log Pow values in the range from log Pow = 2.8 to >6.5 (> DDT); 4 area - % (HPLC, RI-detection) from Log Pow = 2.8 to log Pow = 3.0; 87 area-% from log Pow = 3.0 to log Pow = 6.5; 9 area-% log Pow > 6.5
- Executive summary:
This is a GLP compliant, guideline study, considered adequate for assessment. The test item consists of a mixture of compounds with log Pow values in the range from log Pow = 2.8 to >6.5 (> DDT); 4 area - % (HPLC, RI-detection) from Log Pow = 2.8 to log Pow = 3.0; 87 area-% from log Pow = 3.0 to log Pow = 6.5; 9 area-% log Pow > 6.5.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- not reported
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: GLP unknown, guideline study, available as statement letter from registrant, acceptable with restrictions
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- not specified
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: not reported but guideline used is HPLC
- Type:
- log Pow
- Partition coefficient:
- 3.18
- Details on results:
- no further details
- Conclusions:
- The log Pow of Cas No 101316-62-5 has been determined as 3.18.
- Executive summary:
Information was provided by individual companies in the form of a letter stating the relevant information. The letter was submitted in company’s headed paper and signed by the individual responsible for the area of work. Given that the companies have practical expertise in handling the substance/stream this was deemed to be acceptable information. The log Pow of Cas No 101316-62-5 has been determined as 3.18.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- Episuite and the KOWWIN models are well documented and commonly used QSAR for predicting the partition coefficient of chemicals. Constituents within LOA streams fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
- Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds and gives relevant experimental data, if available. KOWWIN requires only a chemical structure to estimate a log P using an atom/fragment contribution method. The model is based on methodologies laid out in Meylan et al. (1995).
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 1.46 - <= 7.08
- Remarks on result:
- other: Result from QSAR prediciton and relevant experimental values. Range based on the measured constituents in the streams.
- Details on results:
- Details of the constituents and their relevant log Kow are found in the document attached as background material and in the PBT report, respectively (see cross-reference).
- Conclusions:
- Constituents of this category reported a mixture of measured and estimated log Kow values ranging from 1.46 to 7.08. Details of the constituents and their relevant log Kow are found in the document attached as background material and in the PBT report, respectively (see cross-reference).
- Executive summary:
The log Kow values of measured constituents (at equal or above 0.1% w/w) of this category have been obtained from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Constituents of this category reported a mixture of measured and predicted log Kow values ranging from 1.46 to 7.08.
Referenceopen allclose all
Log10Pow values between 3.1 and 4.7
The test item consists of a mixture of compounds with log Pow values in the range from log Pow = 2.8 to >6.5 (> DDT); 4 area - % (HPLC, RI-detection) from Log Pow = 2.8 to log Pow = 3.0; 87 area-% from log Pow = 3.0 to log Pow = 6.5; 9 area-% log Pow > 6.5.
no further details
Description of key information
Partition coefficient data are available for 3 streams in this category, ranging from 2.8 to > 6.5. However, the partition coefficient of the streams' constituents ranged from 1.46 to 7.08.
Key value for chemical safety assessment
Additional information
The partition coefficient values for streams in this category have been taken from proprietary data, study reports and certificates of analysis. CAS# 94733-07-0: log Pow 2.8 - >6.5 (BASF, 2007a); CAS# 101316-62-5: log Pow 3.18 (Rutger, 2010b); and CAS# 68477-54-3: log Pow 3.1 - 4.7 (EMBSI, 2003a).
The log Kow values of measured constituents (at equal or above 0.1% w/w) of this category have been obtained from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Constituents of this category reported a mixture of measured and predicted log Kow values ranging from 1.46 to 7.08.
These data will be read across to all category members.
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.
