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

Acoholethersulfates(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.