Lithium tri-sec-butylhydroborate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: QSAR estimation. Model software freely available. Adequate for assessment however substance hydrolyzes so result is not fully reliable

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR modelling

Title:

Estimation Program Interface (EPI) Suite (KOWWIN version 1.68)

Author:

Environmental Protection Agency (US)

Year:

2014

Bibliographic source:

US EPA. 2014. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.

Report date:

2014

Materials and methods

Principles of method if other than guideline:

KOWWIN:Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.

GLP compliance:

no

Type of method:

other: QSAR calculation

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Lithium tri-sec-butylhydroborate

EC Number:

254-101-1

EC Name:

Lithium tri-sec-butylhydroborate

Cas Number:

38721-52-7

Molecular formula:

C12H28B.Li

IUPAC Name:

Lithium tri-sec-butylhydroborate

Details on test material:

- Name of test material (as cited in study report):Borate(1-), hydrotris(1-methylpropyl)-, lithium, (T-4)-
- Smiles notation: CC(C)CB([Li])(CC(C)C)CC(C)C

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

5.07

Temp.:

25 °C

Remarks on result:

other: QMRF and QPRF document inlcuded

Any other information on results incl. tables

Log Kow(version 1.68 estimate): 5.07

SMILES: CC(C)CB([Li])(CC(C)C)CC(C)C

CHEM: Borate(1-), hydrotris(1-methylpropyl)-, lithium, (T-4)-

MOL FOR: C12 H27 Li1 B1

MOL WT: 189.10

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	6	-CH3   [aliphatic carbon]	0.5473	3.2838
Frag	3	-CH2-  [aliphatic carbon]	0.4911	1.4733
Frag	3	-CH    [aliphatic carbon]	0.3614	1.0842
Frag	1	Boron	0.0000	0.0000
Factor	1	{Na,K,Li} [not oxy attach] **questionable!	-1.0000**	-1.0000
Const		Equation Constant	0.2290
NOTE	An estimated coefficient (**) used

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68

Model:	KOWWIN v1.68
Substance:	BOROXIN, TRIMETHOXY-
CAS:	102-24-9
SMILES:	O(B(OB1OC)OC)B(O1)OC
Molecular Weight:	173.53

 

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 outside of range of training and validation set.Therefore, the estimate may be less accurate.

 

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	3
-O-	[oxygen, aliphatic attach]	-1,2566	5	108	12	1235	6
Boron		0	1	1	0	0	3

Part 2: Correction Factors

Correction Factor Descriptor	Coef	Training Set		Validation Set		No. of instances of each fragment for the current substance
		Max	Number	Max	Number
{Na,K,Li} [not oxy attach] **questionable!	-1.0000**					1