Formaldehyde, reaction products with diethanolamine and 6(or 7)-methyl-1H-benzotriazole

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 limited documentation / justification

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.
This QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318).

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

1.71

Temp.:

25 °C

Remarks on result:

other: Estimated value of Methyl-1H-benzoltriazole corresponds to CAS 29385-43-1 and CAS 136-85-6

Key result

Type:

log Pow

Partition coefficient:

-1.71

Temp.:

25 °C

Remarks on result:

other: Estimated value of Ethanol, 2,2´-iminobis- corresponds to CAS 111-42-2

Key result

Type:

log Pow

Partition coefficient:

0.35

Temp.:

25 °C

Remarks on result:

other: Estimated value of Formaldehyde corresponds to CAS 50-00-0

KOWWIN Program (v1.68) Results:

==========================

CAS 136 -85 -6

Log Kow(version 1.68 estimate): 1.71

SMILES : Cc1ccc2nnnc2c1

CHEM  : 6-methylbenzotriazole

MOL FOR: C7 H7 N3

MOL WT : 133.15

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	6	Aromatic Carbon	0.2940	1.7640
Frag	3	Aromatic Nitrogen [5-member ring]	-0.5262	-1.5786
Factor	1	1,2,3-Triazole correction	0.7525	0.7525
Const		Equation Constant		0.2290

Log Kow  =  1.7142

CAS 111-42-2

Log Kow(version 1.68 estimate): -1.71

Experimental Database Structure Match:

Name    : DIETHANOLAMINE

CAS Num : 000111-42-2

Exp Log P: -1.43

Exp Ref : HANSCH,C ET AL.(1995)

 

SMILES : N(CCO)CCO

MOL FOR: C4 H11 N1 O2

MOL WT : 105.14

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH2-  [aliphatic carbon]	0.4911	1.9644
Frag	2	-OH    [hydroxy, aliphatic attach]	-1.4086	-2.8172
Frag	1	-NH-   [aliphatic attach]	-1.4962	-1.4962
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290

Log Kow  = -1.7136

CAS 50-00-0

Log Kow(version 1.68 estimate): 0.35

Experimental Database Structure Match:

Name    : FORMALDEHYDE

CAS Num : 000050-00-0

Exp Log P: 0.35

Exp Ref : HANSCH,C ET AL.(1995)

 

SMILES : O=C

MOL FOR: C1 H2 O1

MOL WT : 30.03

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	Formaldehyde experimental value - constant	0.1210	0.1210
Const		Equation Constant		0.2290

Log Kow  =  0.3500

 

Description of key information

The substance is hydrolytically unstable therefore the log Pow values of hydrolysis products have been estimated and are given as follows:

Log Pow= 1.7 of methyl-1H-benzotriazole (corresponds to CAS 29385-43-1 and CAS 136-85-6)

Log Pow= -1.7 of ethanol, 2,2´-iminobis- (corresponds to CAS 111-42-2)

Log Pow= 0.35 of formaldehyde (corresponds to CAS 50-00-0)

Additional information

The partition coefficient of test substance could not be determined by experiment as the test substance is hydrolytically unstable related to the study "Hydrolysis as a function of pH", report no 20120245.01 from Siemens AG. Thus, the log Pow values of hydrolysis products have been considered and individually generated.

The log Pow values of hydrolysis products were calculated based on fragment method using KOWWIN module of software EPI Suite.

 

However, there are published experimental data from ECHA disseminated dossier therefore the experimental data are preferable use for the further risk assessment.