3-isopropoxypropylamine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: unpublished calculation

Title:

EPI Suite Results For CAS

Bibliographic source:

EPI Suite verion 4.11, online query 26.08.2014

Report date:

2014

Materials and methods

Principles of method if other than guideline:

The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11

GLP compliance:

no

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

3-isopropoxypropylamine

EC Number:

220-816-2

EC Name:

3-isopropoxypropylamine

Cas Number:

2906-12-9

Molecular formula:

C6H15NO

IUPAC Name:

3-(propan-2-yloxy)propan-1-amine

Details on test material:

- Substance type: organic
- Physical state: liquid

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.49

Temp.:

25 °C

Remarks on result:

other: pH not determinable because determination based on modelisation

Any other information on results incl. tables

The substance is within the applicability domain of the model.

1) KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 0.49

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH3   [aliphatic carbon]	0.5473	1.0946
Frag	3	-CH2-  [aliphatic carbon]	0.4911	1.4733
Frag	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	1	-O-    [oxygen, aliphatic attach]	-1.2566	-1.2566
Frag	1	-NH2   [aliphatic attach]	-1.4148	-1.4148
Const		Equation Constant		0.2290
Log Kow  =  0.4869

 

2) Assessment of estimation domain (molecular weight, fragments, correction factors):

Applicability Domain of KOWWIN v1.68
Model:	KOWWIN v1.68
CAS:	2906 -12 -9
SMILES:	O(CCCN)C(C)C
Molecular Weight:	117.19
Molecular weight	Minimum	Maximum	Average
Training set	18.02	719.92	199.98
Validation set	27.03	991.15	258.98
Assessment of molecular weight	Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
Fragment	Descriptor	Coef	Training Set		Validation Set		No. of instances of each fragment for the current substance
			Max	Number	Max	Number	.
-CH3	[aliphatic carbon]	0.5473	13	1401	20	7413	2
-CH2-	[aliphatic carbon]	0.4911	18	1083	28	7051	3
-CH	[aliphatic carbon]	0.3614	16	460	23	3864	1
-O-	[oxygen, aliphatic attach]	-1.2566	5	108	12	1235	1
-NH2	[aliphatic attach]	1.4148	2	294	4	1179	1
Part 2: Correction Factors							.
Correction Factor Descriptor		Coef	Training Set		Validation Set		No. of instances of each correction factor for the current substance
			Max	Number	Max	Number	.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of test substance was estimated to be logPow= 0.49 at 25°C