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EC number: 9153843  CAS number: 
 Life Cycle description
 Uses advised against
 Endpoint summary
 Appearance / physical state / colour
 Melting point / freezing point
 Boiling point
 Density
 Particle size distribution (Granulometry)
 Vapour pressure
 Partition coefficient
 Water solubility
 Solubility in organic solvents / fat solubility
 Surface tension
 Flash point
 Auto flammability
 Flammability
 Explosiveness
 Oxidising properties
 Oxidation reduction potential
 Stability in organic solvents and identity of relevant degradation products
 Storage stability and reactivity towards container material
 Stability: thermal, sunlight, metals
 pH
 Dissociation constant
 Viscosity
 Additional physicochemical information
 Additional physicochemical properties of nanomaterials
 Nanomaterial agglomeration / aggregation
 Nanomaterial crystalline phase
 Nanomaterial crystallite and grain size
 Nanomaterial aspect ratio / shape
 Nanomaterial specific surface area
 Nanomaterial Zeta potential
 Nanomaterial surface chemistry
 Nanomaterial dustiness
 Nanomaterial porosity
 Nanomaterial pour density
 Nanomaterial photocatalytic activity
 Nanomaterial radical formation potential
 Nanomaterial catalytic activity
 Endpoint summary
 Stability
 Biodegradation
 Bioaccumulation
 Transport and distribution
 Environmental data
 Additional information on environmental fate and behaviour
 Ecotoxicological Summary
 Aquatic toxicity
 Endpoint summary
 Shortterm toxicity to fish
 Longterm toxicity to fish
 Shortterm toxicity to aquatic invertebrates
 Longterm toxicity to aquatic invertebrates
 Toxicity to aquatic algae and cyanobacteria
 Toxicity to aquatic plants other than algae
 Toxicity to microorganisms
 Endocrine disrupter testing in aquatic vertebrates – in vivo
 Toxicity to other aquatic organisms
 Sediment toxicity
 Terrestrial toxicity
 Biological effects monitoring
 Biotransformation and kinetics
 Additional ecotoxological information
 Toxicological Summary
 Toxicokinetics, metabolism and distribution
 Acute Toxicity
 Irritation / corrosion
 Sensitisation
 Repeated dose toxicity
 Genetic toxicity
 Carcinogenicity
 Toxicity to reproduction
 Specific investigations
 Exposure related observations in humans
 Toxic effects on livestock and pets
 Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
 Justification for type of information:
 QSAR prediction from a wellknown and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to guideline
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the group contributions methodology of Molinspiration (miLogP2.2  November 2005). Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Group contributions
 Partition coefficient type:
 other: QSAR prediction
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 1.6  ca. 4.63
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 Molinspiration (miLogP2.2)
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 3.01
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 Molinspiration (miLogP2.2)
 Conclusions:
 Using the group contribution method, of Molinspiration (miLogP 2.2), the weighted average partition coefficient (log Kow) value for test substance was predicted to be 3.01.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C810 MIPA was predicted using the group contribution method, of Molinspiration (miLogP 2.2) program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the group contribution method, the log Kow values for the individual constituents of the test substance ranged from 1.6 to 4.63. All constituents meet the molecular weight and log Kow descriptor domain criteria. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 3.01. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using Molinspiration (miLogP 2.2), can be considered to be reliable with moderate confidence.
Referenceopen allclose all
Predicted value:
Using the group contribution method of molinspiration model, the partition coefficient (Log Kow) values for the different constituents were predicted as follows:
Table 1: Log Kow predictions: Group contributionbasedmethod
Constituents/Carbon chain length* 
Mean/adjusted conc 
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) 
Log Kow 
Log Kow * xi 
C6 
5 
0.05575 
1.6 
8.92E02 
C8 
55 
0.52776 
2.61 
1.38E+00 
C10 
45 
0.37898 
3.62 
1.37E+00 
C12 
5 
0.03752 
4.63 
1.74E01 



Log Kow= 
3.01 
*Glycerol or MEA residues have not been considered for the QSAR prediction
 Endpoint:
 partition coefficient
 Type of information:
 experimental study
 Adequacy of study:
 key study
 Study period:
 From April 04, 2017 to April 05, 2017
 Reliability:
 1 (reliable without restriction)
 Rationale for reliability incl. deficiencies:
 guideline study
 Qualifier:
 according to guideline
 Guideline:
 OECD Guideline 107 (Partition Coefficient (noctanol / water), Shake Flask Method)
 Deviations:
 no
 GLP compliance:
 not specified
 Type of method:
 flask method
 Partition coefficient type:
 octanolwater
 Type:
 log Pow
 Partition coefficient:
 > 2.6
 Temp.:
 20 °C
 pH:
 7
 Conclusions:
 Under the study conditions, the partition coefficient (log Pow) was determined to be greater than 2.6 at 20°C.
 Executive summary:
A study was conducted to determine the partition coefficient of the test substance, C810 MIPA, according to OECD Guideline 107. Under the study conditions, the partition coefficient (log Pow) was determined to be greater than 2.6 at 20°C (Schwarzkopf, 2018).
 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
 Justification for type of information:
 QSAR prediction from a wellknown and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to guideline
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the KOWWIN v.1.69. program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Fragment constant method
 Partition coefficient type:
 other: QSAR prediction
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 0.71  ca. 3.66
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 KOWWIN v.1.68. EPI SuiteTM v4.11
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 2.09
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 KOWWIN v.1.69. EPI SuiteTM v4.11
 Conclusions:
 Using the fragment constant method, of KOWWIN V.1.69 program of EPI SuiteTM, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 2.09.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C810 MIPA was predicted using the fragment constant method, of KOWWIN V.1.69 program. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the fragment constant method, the log Kow values for the individual constituents of the test substance ranged from 0.71 to 3.66. All constituents meet the molecular weight and structural fragment descriptor domain criteria. Given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 2.09. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using KOWWIN v1.69 can be considered to be reliable with moderate confidence.
Predicted value:
The predicted log Kow values for the different constituents using the Fragment constantbased equation were as follows:
Table 2: Log Kow predictions: Fragment constantbased method
Constituents/Carbon chain length* 
Mean/ adjusted conc 
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) 
Log Kow 
Log Kow * xi 
Domain evaluation 
C6 
5 
0.05575 
0.71 
0.039696269 
MW, Structural fragment (ID) 
C8 
55 
0.52776 
1.69 
0.894179408 
MW, Structural fragment (ID) 
C10 
45 
0.37898 
2.68 
1.014332077 
MW, Structural fragment (ID) 
C12 
5 
0.03752 
3.66 
0.137275025 
MW, Structural fragment (ID) 
Log Kow= 
2.09 

*Glycerol or MEA residues have not been considered for the QSAR prediction
Log Kow prediction results:
Log Kow(version 1.69 estimate): 0.71
SMILES : O=C(NCC(O)C)CCCCC
CHEM :
MOL FOR: C9 H19 N1 O2
MOL WT : 173.26
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  2  CH3 [aliphatic carbon]  0.5473  1.0946
Frag  5  CH2 [aliphatic carbon]  0.4911  2.4555
Frag  1  CH [aliphatic carbon]  0.3614  0.3614
Frag  1  OH [hydroxy, aliphatic attach] 1.4086  1.4086
Frag  1  NH [aliphatic attach] 1.4962  1.4962
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Const   Equation Constant   0.2290
++++
Log Kow = 0.7121
Log Kow(version 1.69 estimate): 1.69
SMILES : O=C(NCC(O)C)CCCCCCC
CHEM :
MOL FOR: C11 H23 N1 O2
MOL WT : 201.31
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  2  CH3 [aliphatic carbon]  0.5473  1.0946
Frag  7  CH2 [aliphatic carbon]  0.4911  3.4377
Frag  1  CH [aliphatic carbon]  0.3614  0.3614
Frag  1  OH [hydroxy, aliphatic attach] 1.4086  1.4086
Frag  1  NH [aliphatic attach] 1.4962  1.4962
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Const   Equation Constant   0.2290
++++
Log Kow = 1.6943
Log Kow(version 1.69 estimate): 2.68
SMILES : O=C(NCC(O)C)CCCCCCCCC
CHEM :
MOL FOR: C13 H27 N1 O2
MOL WT : 229.37
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  2  CH3 [aliphatic carbon]  0.5473  1.0946
Frag  9  CH2 [aliphatic carbon]  0.4911  4.4199
Frag  1  CH [aliphatic carbon]  0.3614  0.3614
Frag  1  OH [hydroxy, aliphatic attach] 1.4086  1.4086
Frag  1  NH [aliphatic attach] 1.4962  1.4962
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Const   Equation Constant   0.2290
++++
Log Kow = 2.6765
Log Kow(version 1.69 estimate): 3.66
SMILES : O=C(NCC(O)C)CCCCCCCCCCC
CHEM :
MOL FOR: C15 H31 N1 O2
MOL WT : 257.42
++++
TYPE  NUM  LOGKOW FRAGMENT DESCRIPTION  COEFF  VALUE
++++
Frag  2  CH3 [aliphatic carbon]  0.5473  1.0946
Frag  11  CH2 [aliphatic carbon]  0.4911  5.4021
Frag  1  CH [aliphatic carbon]  0.3614  0.3614
Frag  1  OH [hydroxy, aliphatic attach] 1.4086  1.4086
Frag  1  NH [aliphatic attach] 1.4962  1.4962
Frag  1  C(=O)N [aliphatic attach] 0.5236  0.5236
Const   Equation Constant   0.2290
++++
Log Kow = 3.6587
 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
 Justification for type of information:
 QSAR prediction from a wellknown and acknowledged tool. See below under ''attached background material section" for QPRF containing methodology and domain evaluation details.
 Qualifier:
 according to guideline
 Guideline:
 other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
 Principles of method if other than guideline:
 The partition coefficient (log Kow) value for the test substance were estimated using the efficient partition algorithm (EPA) and associative neural network (ASNN) method of the ALOGPS v.2.1 program from the virtual computational chemistry laboratory. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter.
 Type of method:
 other: Efficient Partition Algorithm (EPA) and Associative Neural Network (ASNN)
 Partition coefficient type:
 other: QSAR
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 1.27  ca. 4.15
 Remarks on result:
 other: predicted for the main constituents
 Remarks:
 (ALOGPS v.2.1)
 Key result
 Type:
 log Pow
 Partition coefficient:
 ca. 2.43
 Remarks on result:
 other: weighted average Log Kow
 Remarks:
 (ALOGPS v.2.1)
 Conclusions:
 Using the efficient partition algorithm and associative neural networks based regression equations from ALOGPS V.2.1, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 2.43.
 Executive summary:
The partition coefficient (log Kow) value for the test substance, C8 10 MIPA was predicted using the EPA and ASNN based regression equations from ALOGPS V.2.1. Since the test substance is a UVCB, the log Kow values were predicted for the individual constituents using SMILES codes as the input parameter. Using the EPA and ASNNbased regression equations, the log Kow values for the individual constituents of the test substance ranged from 1.27 to 4.15. All constituents meet the Eindices, molecular weight and number of nonhydrogen atoms descriptor domain criteria. Further, given that the constituents are structurally very similar and vary only in the carbon chain length, a weighted average value, which considers the percentage of the constituent in the substance, was considered to dampen the errors in predictions (if any). Therefore, the weighted average log Kow value was calculated as 2.43. Overall, considering either the individual log Kow predictions for the constituents or the weighted average values, the test substance is expected to be less hydrophobic with a good absorption and low accumulation potential. Therefore, the log Kow predictions for the test substance using ALOGPS v.2.1 can be considered to be reliable with moderate confidence.
Predicted value:
The predicted Partition coefficient (Log Kow) values for the different constituents using the Efficient Partition Algorithm (EPA) and Associative Neural Network (ASNN) method were as follows:
Table 1: Log Kow predictions: EPA and ASNN basedmethod
Constituents/Carbon chain length*  Mean/adjusted conc  Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)  Log Kow  Log Kow * xi 
C6  5  0.05575  1.27  0.070796604 
C8  55  0.52776  1.93  1.018571834 
C10  45  0.37898  3.13  1.18619817 
C12  5  0.03752  4.15  0.155708682 


 Log Kow=  2.43 
*Glycerol or DEA residues have not been considered for the QSAR prediction
Description of key information
The partition coefficient was determined according to OECD Guideline 107.
Weighted average partition coefficient values for the substance were also modelled using the fragment constant method of the KOWWIN V.1.69 program of EPI Suite, the group contribution method of Molinspiration (miLogP 2.2) and the efficient partition algorithm and associative neural networkbased regression equations from ALOGPS V.2.1.
Key value for chemical safety assessment
 Log Kow (Log Pow):
 2.6
 at the temperature of:
 20 °C
Additional information
The partition coefficient measured according to OECD Guideline 107 was > 2.6.
Using the fragment constant method of the KOWWIN V.1.69 program of EPI Suite, the weighted average partition coefficient (log Kow) value for test substance was predicted to be 2.09.
According to the group contribution method of Molinspiration (miLogP 2.2), the weighted average log Kow was 3.01.
According to the efficient partition algorithm and associative neural networkbased regression equations from ALOGPS V.2.1, the weighted average log Kow was 2.43.
The measured log Kow was retained as a key value for risk assessment purposes.
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