Structure–activity relationships for acute and chronic toxicity of alcohol ether sulfates

Abstract

AbstractAcoholethersulfates(AES)areanionicsurfactantscommonlyusedinconsumerproducts. Commercial AES alkyl chain lengths range from C12 to C18, with ethoxylate (EO) units ranging from 1 to 5. Alkyl sulfate is a special case of AES with no EO units. Acute and chronic toxicity tests using Ceriodaphnia dubia via a novel flowthrough method were conducted with 18 AES compounds to derive SARs for effects assessment. In general, acute toxicity (48‐h LC50) increased with increased alkyl carbon chain length and decreased with increased numbers of EO units. Parabolic structure–chronic (7‐d) toxicity relationships were observed for endpoints such as the no‐observed‐effect concentration, lowest‐observed‐effect concentration, maximum acceptable toxicant concentration, EC20, and EC50. A linear relationship of the fractional negative‐charged surface area (FNSA‐3) with acute toxicity was also determined. FNSA‐3 refers primarily to the polar head group of AES and secondarily to the alkyl chain. Seventy percent of the variance in the chronic data was addressed with a quadratic equation relating toxicity to alkyl chain length and EO units. Alternatively, the molecular descriptors FNSA‐3 and S3P (3χp, which is the simple, third‐order path index) were also found to address most of the data nonlinearity. A chronic test conducted with a mixture of four AES components indicated additivity, leading to the support of the performance of an effects assessment of AES as a mixture.