United States Environmental Protection Agency

Tox1c S ub stances Office of Toxic Substances Washington, DC 20460 

# &EPA Toxic Substances Control Act Chemical Substance Inventory

_


# TSCA Inventory: 1985 Edition
Volume I

_ , January 1986 TS

- 793 EPA

-560!7

-85-{)02a

# I

2A


## SDA SUBST ANCE IDENTIFICATION PROCEDURE

FOR CLAS S 2 CHEMICAL SU BSTANCES D E RIVED FROM NAT URAL FATS AND OILS AND SY NTHET IC SUBSTITUTES

The substance identification system presented here is

a n alternate and relatively simple method which was 

### used to identify for the Inventory certain multicomponent Class 2 chemical substances derived from natural fats and oils and synthetic long-<:hain alkyl substitutes. The sys

### tem was developed by The Soap and Detergent Associa·
t ion in conjunction with the EPA and is intended 

### to

s tandardize the identification of substances manufact ured and used extensively in the soap and detergent i ndustry

. Accordingly , the system was used 

### to identify multicomponent soaps and surface active agents (and also t heir precursors and derivatives) manufactured, import

### ed , or processed for such uses as wetting age nts, emulsifiers , dispersants, and penetrants. Its applicability , however, extended beyond the soap and detergent industry.

This system was not 

### to be used to identify any single

component Class 1 chemical substance ( i.e. , a substance whose composition may be represented by a definite

c hemical structure diagram) or any combination of such

substances prepared by mixing without chemical reacti

o

n. Furthermore, it was not to be used in those cases where the person reporting considered its applicability to 

### be marginal or in question.

The Class 2 chemical substances which were reported using this system are complex, multicomponent materials whose individual components have a common structural feature: one or more long-<:hain alkyl groups to which is attached a chemically functional group or groups. These components differ from one another with respect 

### tO one or
m

ore of the following long-<:hain alkyl group characteristics : length (carbon number), saturation, structure (linear

or branched), and/ or the position of functional group
attachment(s).

Under the SDA Substance Identification Procedure, certain ofthese Class 2 chemical substances are identified by SDA Substance Names and by corresponding SDA Numbers and Substance Definitions

. SDA SUBSTANCE NAMES

SDA Substance Names are systematically-derived, and, within the limitations of the system, are as precisely descriptive of the chemical composition of a substance as possible.

SDA Substance Names consist of two or, in some cases, three parts. The two parts common to all SDA Substance Names are: ( 1 ) the Alkyl Descriptor, A , which describes the long-<:hain a lkyl groups of the substance, and (2) the Functionality Descriptor, F , which identifies the functional group(s) of the substance. A third part, the Salt Descriptor, S , identifies the cation( s) of any salt. SDA Substance Names are systematically constructed according to the following formats: ( A) alkyl (F) , or in the case of salts, ( A) alkyl (F) (8 ),
where A denotes the Alkyl Descriptor; F, the Functionality Descriptor; and S, the Salt Descriptor.
For example, the SDA Substance Name for a fatty amine which contains **pr~ominantly** C, 0 

### -C, 0 saturated alkyl chain-length is: C, 0 

### -C 11 alkyl amine

where the phrase " C, 0 

### -C, 0 " corresponds to the Alkyl Descriptor ( A), and " amine" , to the Functionality Descriptor (F )

. Similarly, the SlilA Substance Name for the sodium salt of a fatty carboxylic acid comprised predominantly of C , 8 saturated and 

# c. a unsaturated alkyl chains is:

C, 8 and C, 8 unsaturated alkyl carboxylic acid sodium 

### salt where the phrase " C, 8 and C, 8 unsaturated" corresponds to the Alkyl Descriptor ( A ); "carboxylic acid" to the Functionality Descriptor (F ) ; and "sodium salt", to the Salt Descriptor (S ).
The Class 2 chemical substances covered by this system
are limited to those whose composition may be described using the Alkyl, Functionality, and Salt Descriptors listed below in Tables 1 , 2, and 3 , respectively. These descriptors, discussed in detail below, can be combined in the SDA Substance Name format to describe more than 5,000 multicomponent Class 2 chemical substances

. 

### Alkyl Description

Table I lists the Alkyl Descriptors covered by this system of substance identification; assigned to each is a two-digit Alkyl Descriptor Code used in generating the SDA Reporting Numbers, described later. Each Descriptor identifies a distribution of alkyl groups in ter ms of

carbon chain length, saturation and/ or unsaturation, and

" linear or branched structure. Alkyl group distributions
are inclusive of both even and odd alkyl chain lengths

.

The Descriptors of Table 1 were chosen to cover the predominant long-<:hain alkyl group distributions actually present as of 

### 1978, in most commercial multicomponent Class 2 substances of this type, and to provide for each as precise a description as practical. 

### Use of this sytem is 

### predicated on selecting the narrowest alkyl distribution ( Alkyl Descriptor) which describes the pre· dominant long-chain alkyl groups ofthe substance reported. In this context, the term "predominant" means that about 80 to 100 percent of all long-<:hain alkyl groups are included within the description

. - ''

. l

### 3A
In the Alkyl Descriptor, a saturated, linear long-chain alkyl group is denoted by "C.'' where the subscript x indicates the number of carbon atoms in the alkyl chain. Unsaturated and multiple branched alkyl groups are denoted by

."Cx unsaturated" and "C. branched", respect ively

.

By convention, the number of carbon atoms in a long

- chain alkyl group includes all long-chain alkyl and f unctional group carbon atoms, other than those con- tained in an aromatic ring, which are connected to each oth er in a unbroken chain of carbon-carbon-bonds

. For e xample , the alkyl chainlength, designated by "R" in the representat ive structural diagrams found in Table 2, includes the acyl carbon of carboxylic acids and their derivatives, and the total number of carbon atom s in such structures as R-CH 2 -0H or R-CH:CH2 • The alkyl group does not include, however, functional group carbon atoms which are part of a phenyl ring, or are separated from the alkyl chain by a phenyl group or an atom other than carbon , e.g., R-Ph, R-N( CH 3 ) 2 , or R.()(CH2 ) 3 

### NHz. Unless specified otherwise, the alkyl groups identified by each Alkyl Descriptor are linear, or essentially linear, hydrocarbon chains. The natural fats and oils listed below provide such alkyl groups: 

### Vegetable Avocado Babassu Castor Coconut Corn Cottonseed Cram be Linseed Olive Oiticica Palm Palm-kernel Peanut Rapeseed Rice Bran Safflower Safflower (high oleic) 

### SeSame Sorghum Soybean Sunflower Tung Wheat Germ 

### Animal Grease Lard Neatsfoot Poultry Tallow 

### Marine He rring Me nhaden Salmon Sardine Sperm Body (whale ) Sperm Head (whale) Whale

These sources provide both saturated and unsaturated alkyl groups; castor oil provides a 

## cl8 hydroxy substituted alkyl group. Alkyl groups derived from other natural sources are not covered by this system
.

Synthetic sources can provide linear or essentially linear alkyl groups, i.e., chain branching, ifany, is limited to no more than one secondary methyl ( CH 3 - ) or ethyl (C2H $-) group per alkyl chain. For purposes of this system, the latter 

### type of alkyl chain is included within the designation " linear ". Multiple branched alkyl groups , derived exclusively from synthetic sources, have separate Alkyl Descriptors.

Some Class 

### 2 chemical substances covered by this procedure are comprised of components which have t wo or more long-chain alkyl groups , e.g., (dialkyl) amine , or (dialkyl) dimethyl ammonium ch loride. This system could be used to identify such s ubstances 

### provided that each

' 

## . , , long-chain alkyl group is descr ibable, in its predominant composition, by an Alkyl Descriptor found in Table 1 and that none of these long-chain alkyl groups is 

### a single component structure desc ribable by a defmite chemical structural diagram

. 

### Functionality Description

Table 2 lists the Functionality Descriptors which could be used in this system of substance identification; 

### assigned to each is a three-digit Functionality Descriptor Code 

### used in generating S DA Reporting Numbers

. The partial chemical substance nomenclature (Functionality De.scriptors) for each identifies a specific functional group or groups. Different Descriptors are provided for 

### salts, and for their corresponding acids.

Associated with each Functionality Descriptor in 

### Table 2 is a representative structure diagram or diagrams. In many cases, these diagrams depict only one of several possible isomers of a s ubstance identified by a given Functionality Descriptor. For example, a C 14

### -C 1 8 alkyl amine identified by this system may contain components which have the amine functional group 

### (-NH2 ) attached to a terminal alkyl carbon , as shown in Table 2 for Function· ality Descriptor Code 029, or to any other carbon atom in the alkyl chain. 

### Th.e applicability and limitations of each 

### representative structural diagram are defined by 

### a 

### Substance Definition

. ( See Substance Definition , below )

. 

### Sa lt Description

Table 

### 3 lists the Salt Descriptors covered by this sytem of substance identification; assigned to each is a two-digit Salt Descriptor Code used in generating the SDA 

### Report · ing Number. SDA Substance Names for Class 

### 2 chemical substance which are not salts contain no Salt Descriptor part; t he Salt Descriptor Code for such substances 

### is 00.

Mixed salts of monovalent anions are considered m ix· tures of the individual salts, each of which w ere to be identified separately. Mixed salts of divalent anions, however could be identified as a single substance

. SDA REPORTING 

### NUMBER The SDA Reporting Number is derived using the two-or three-digit codes associated with each Alkyl, Functional· ity , or Salt Descriptor contained in Tables 

### 1, 2, and 

### 3. The SDA Reporting Number is generated by systematically combining these codes for a given substance in a manner s imilar to that 

### used to derive the SDA Substance Name

. SDA Reporting Numbers have the following formats : SDA aa-fff-ss or f or mixed salts of divalent anio ns, SDA aa-fff-ss,s ' s ' where " aa " denotes the a ppropriate Alkyl Descriptor Code ; " fff ', the appropriate Functionality Descriptor Code; and "ss" (and " s ' s "') the appropriate Salt

**Descri~** tor Code(s)

. For example , the SDA Reporting Number for 

### CwCu alkyl amine is: SDA 15-D29-00 This number was generated us ing the Descriptor 

### Codes found in Tables 1 to 3. Table 1 identifies the Alkyl Descriptor Code for "C 10-C 18 ": 15. Table 

### 2 identifies the Funct ionality Descriptor Code for "(alkyl)

.amine": 029. Table 3 identifies the Salt Descriptor Code to 

### be used when the substance is not a salt: 

### 00. Inserting these numbers in the standard format yields the 

### correct SDA Reporting Number.

### SUBSTANCE DEFINITION
Each Functionality Descriptor listed in Table 2 is assigned a Substance Defmition Format number ranging from 1 to 6. Through this number, the SDA Substance Name is linked to one of six generalized Substance Definitions appearing in 

### Table 4. For each substance reported by this procedure , a unique defmition can be generated by inserting the Alkyl, Functionality, and Salt Descriptor parts 

### of its SDA Substance Name, and the corresponding representative structural diagram found in 

### Table 2 into the appropriate generalized Substance Definition. Examples contained in Table 4 illustrate how such definitions are generated. 

### The Substance Defi.nitwns prouick a chemical description ofeach substance icknti

## 4A
[ted by 

### an SDA Substanc e Name and specify the applicability and limitation of the corresponding representativ e
structure diagram

.

[Note : In Table 4, the term " positional isomers ", appearing in 

### some Substance Defmitions refers to substances which are otherwise similar except for the position of functional group a ttachment(s) on the longchain alkyl group(s).]

A seven step method , described in 

### Addendum III of the Toxic Substances Control Act Candidate List of Chemical Substances (March 1978), was useful in applying the

· nomenclature of this system 

### to the identification and

reporting of particular chemical s ubstances. Additional examples which further illustrate the applicability and limitations ofthe system are also presented there.